Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_n-octanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-17830.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= 17832. 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 25-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=n-octanol) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=25,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=25,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73125 -1.74558 2.57182 F -3.56262 -1.03448 1.76601 F -7.00761 -1.07343 -1.39482 O -0.8603 0.24281 -1.27972 N -2.08362 2.02844 0.70254 N 1.53652 -1.04196 0.24496 N -1.77724 2.72629 -0.40997 N -3.46405 3.72786 0.70259 N 8.60048 1.02059 -1.66018 C -1.54378 -0.22829 -0.15141 C -0.89202 -1.58731 0.25351 C -1.39039 0.79408 0.99738 C -3.02618 -0.45635 -0.47003 C -0.79998 -2.52975 -0.94746 C 0.46681 -1.41469 0.87365 C -3.96185 -0.84711 0.48675 C -3.50547 -0.28704 -1.77019 C 2.6338 -0.98798 1.07204 C -5.30093 -1.06032 0.20855 C -4.8407 -0.49012 -2.10071 C -3.09333 2.63691 1.34652 C 2.383 -1.33556 2.37602 C -5.71991 -0.8735 -1.10028 C 3.92435 -0.56954 0.50743 C -2.63461 3.73343 -0.36419 C 5.11141 -0.62186 1.25029 C 3.97404 -0.10192 -0.81265 C 6.31347 -0.21366 0.69786 C 5.17237 0.30787 -1.37423 C 6.35242 0.25631 -0.62179 C 7.59219 0.67789 -1.19539 H -1.54658 -2.0294 1.01247 H -0.3264 1.01261 1.12216 H -1.79177 0.40413 1.93312 H -0.13166 -2.10637 -1.69844 H -1.7858 -2.68209 -1.39451 H -0.4073 -3.50078 -0.63461 H -1.01827 1.2044 -1.33569 H -2.79081 0.00469 -2.53176 H -5.9914 -1.36125 0.98712 H -5.20315 -0.35614 -3.11356 H -3.51422 2.25654 2.26718 H 3.06463 -1.36679 3.21373 H -2.65183 4.49747 -1.12894 H 5.10266 -0.99413 2.26994 H 3.05296 -0.06637 -1.38428 H 7.22902 -0.25856 1.27816 H 5.20401 0.67084 -2.39623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7502 estimate D2E/DX2 ! ! R2 R(1,22) 1.7131 estimate D2E/DX2 ! ! R3 R(2,16) 1.3531 estimate D2E/DX2 ! ! R4 R(3,23) 1.336 estimate D2E/DX2 ! ! R5 R(4,10) 1.4008 estimate D2E/DX2 ! ! R6 R(4,38) 0.9761 estimate D2E/DX2 ! ! R7 R(5,7) 1.3485 estimate D2E/DX2 ! ! R8 R(5,12) 1.4461 estimate D2E/DX2 ! ! R9 R(5,21) 1.3433 estimate D2E/DX2 ! ! R10 R(6,15) 1.2955 estimate D2E/DX2 ! ! R11 R(6,18) 1.3751 estimate D2E/DX2 ! ! R12 R(7,25) 1.3234 estimate D2E/DX2 ! ! R13 R(8,21) 1.3199 estimate D2E/DX2 ! ! R14 R(8,25) 1.3513 estimate D2E/DX2 ! ! R15 R(9,31) 1.1619 estimate D2E/DX2 ! ! R16 R(10,11) 1.5607 estimate D2E/DX2 ! ! R17 R(10,12) 1.5455 estimate D2E/DX2 ! ! R18 R(10,13) 1.5333 estimate D2E/DX2 ! ! R19 R(11,14) 1.5294 estimate D2E/DX2 ! ! R20 R(11,15) 1.5036 estimate D2E/DX2 ! ! R21 R(11,32) 1.0954 estimate D2E/DX2 ! ! R22 R(12,33) 1.0933 estimate D2E/DX2 ! ! R23 R(12,34) 1.0903 estimate D2E/DX2 ! ! R24 R(13,16) 1.3941 estimate D2E/DX2 ! ! R25 R(13,17) 1.396 estimate D2E/DX2 ! ! R26 R(14,35) 1.0908 estimate D2E/DX2 ! ! R27 R(14,36) 1.0931 estimate D2E/DX2 ! ! R28 R(14,37) 1.0931 estimate D2E/DX2 ! ! R29 R(16,19) 1.3842 estimate D2E/DX2 ! ! R30 R(17,20) 1.3904 estimate D2E/DX2 ! ! R31 R(17,39) 1.0844 estimate D2E/DX2 ! ! R32 R(18,22) 1.3726 estimate D2E/DX2 ! ! R33 R(18,24) 1.4695 estimate D2E/DX2 ! ! R34 R(19,23) 1.3869 estimate D2E/DX2 ! ! R35 R(19,40) 1.0833 estimate D2E/DX2 ! ! R36 R(20,23) 1.3859 estimate D2E/DX2 ! ! R37 R(20,41) 1.0841 estimate D2E/DX2 ! ! R38 R(21,42) 1.0814 estimate D2E/DX2 ! ! R39 R(22,43) 1.0804 estimate D2E/DX2 ! ! R40 R(24,26) 1.4013 estimate D2E/DX2 ! ! R41 R(24,27) 1.4013 estimate D2E/DX2 ! ! R42 R(25,44) 1.0812 estimate D2E/DX2 ! ! R43 R(26,28) 1.3845 estimate D2E/DX2 ! ! R44 R(26,45) 1.0855 estimate D2E/DX2 ! ! R45 R(27,29) 1.3854 estimate D2E/DX2 ! ! R46 R(27,46) 1.0846 estimate D2E/DX2 ! ! R47 R(28,30) 1.4014 estimate D2E/DX2 ! ! R48 R(28,47) 1.0849 estimate D2E/DX2 ! ! R49 R(29,30) 1.4005 estimate D2E/DX2 ! ! R50 R(29,48) 1.085 estimate D2E/DX2 ! ! R51 R(30,31) 1.4296 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.3999 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.3701 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.067 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.3824 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.4839 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.2272 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.5962 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.4823 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.3423 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.1376 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.7547 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9834 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.156 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.4147 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.9777 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.609 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.3595 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.891 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.3501 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.4929 estimate D2E/DX2 ! ! A21 A(5,12,10) 111.4405 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.6128 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.6856 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.2786 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.3963 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3777 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.2257 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.4927 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.2794 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.7744 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.6559 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.1375 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9704 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7665 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.494 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.6082 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.9982 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.3856 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.3156 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.0073 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.6771 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.2338 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.4168 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3473 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5593 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7421 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.6971 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.4627 estimate D2E/DX2 ! ! A49 A(16,19,40) 120.9946 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5427 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5547 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.6755 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7699 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5861 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.7767 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.6365 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.204 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.8473 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.9478 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6247 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5835 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.7916 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9813 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.2162 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.8025 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.9498 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.5762 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4731 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.8612 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2597 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.8766 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.746 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5086 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.7453 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.9178 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4695 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6122 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.0106 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.3975 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5919 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.661 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0543 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.2845 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9259 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9746 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3624 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 179.3888 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2894 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.402 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -159.1476 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -39.9822 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 81.7767 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 177.5337 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.2007 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -57.6124 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 61.5844 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 179.9348 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 119.0792 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -121.724 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -3.3736 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.5129 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.7812 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -177.4779 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 2.8162 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3258 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -179.3022 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0961 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.4901 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.1708 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.8334 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.5705 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.7377 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4661 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8786 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.9618 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.7068 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.8031 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.5827 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.914 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.5761 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.1363 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.1951 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.705 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 67.4489 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -51.9466 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -172.2587 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -175.0399 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 65.5646 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -54.7476 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -54.5154 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -173.9109 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 65.7769 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.0443 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.5098 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 65.9804 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.4656 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.0382 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.5158 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.2407 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.0718 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.026 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.9694 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 178.718 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.7638 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.7351 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.9523 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.0019 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 110.8369 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.2573 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -124.8935 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 54.0123 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -5.9808 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 172.925 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.2607 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7541 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.7283 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2865 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.6953 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2306 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.2121 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2526 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.8771 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.1424 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1374 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8431 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.0024 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9922 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.4517 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.5429 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.1783 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.4811 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7257 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.0663 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -173.2937 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 6.7837 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 7.1757 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -172.7468 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9766 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0986 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.043 estimate D2E/DX2 ! ! D96 D(40,19,23,20) -179.921 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9576 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1655 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0476 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8292 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.5834 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.0004 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3394 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.0767 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.629 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.2648 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2961 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8102 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1498 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8892 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.2743 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.4651 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0641 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8765 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9554 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0149 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0878 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.966 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6539 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2244 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.1303 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9917 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9286 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0507 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 0.731246 -1.745583 2.571820 2 9 0 -3.562621 -1.034475 1.766009 3 9 0 -7.007612 -1.073425 -1.394824 4 8 0 -0.860301 0.242808 -1.279720 5 7 0 -2.083620 2.028444 0.702539 6 7 0 1.536522 -1.041959 0.244964 7 7 0 -1.777235 2.726292 -0.409972 8 7 0 -3.464052 3.727863 0.702588 9 7 0 8.600484 1.020586 -1.660175 10 6 0 -1.543778 -0.228291 -0.151408 11 6 0 -0.892024 -1.587310 0.253505 12 6 0 -1.390390 0.794076 0.997383 13 6 0 -3.026183 -0.456353 -0.470034 14 6 0 -0.799983 -2.529751 -0.947458 15 6 0 0.466813 -1.414686 0.873645 16 6 0 -3.961850 -0.847106 0.486751 17 6 0 -3.505471 -0.287038 -1.770189 18 6 0 2.633801 -0.987979 1.072038 19 6 0 -5.300933 -1.060319 0.208549 20 6 0 -4.840701 -0.490122 -2.100710 21 6 0 -3.093332 2.636910 1.346522 22 6 0 2.382996 -1.335563 2.376019 23 6 0 -5.719905 -0.873500 -1.100281 24 6 0 3.924346 -0.569540 0.507433 25 6 0 -2.634608 3.733429 -0.364187 26 6 0 5.111412 -0.621863 1.250291 27 6 0 3.974042 -0.101922 -0.812647 28 6 0 6.313472 -0.213656 0.697860 29 6 0 5.172373 0.307866 -1.374226 30 6 0 6.352416 0.256314 -0.621792 31 6 0 7.592194 0.677887 -1.195392 32 1 0 -1.546577 -2.029404 1.012470 33 1 0 -0.326404 1.012607 1.122157 34 1 0 -1.791772 0.404129 1.933121 35 1 0 -0.131662 -2.106373 -1.698435 36 1 0 -1.785798 -2.682094 -1.394505 37 1 0 -0.407302 -3.500779 -0.634614 38 1 0 -1.018273 1.204397 -1.335693 39 1 0 -2.790811 0.004689 -2.531756 40 1 0 -5.991404 -1.361254 0.987120 41 1 0 -5.203145 -0.356135 -3.113558 42 1 0 -3.514218 2.256538 2.267178 43 1 0 3.064627 -1.366792 3.213727 44 1 0 -2.651826 4.497473 -1.128943 45 1 0 5.102657 -0.994127 2.269945 46 1 0 3.052957 -0.066371 -1.384279 47 1 0 7.229019 -0.258557 1.278163 48 1 0 5.204011 0.670835 -2.396225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426319 0.000000 3 F 8.722155 4.675505 0.000000 4 O 4.617476 4.267370 6.287698 0.000000 5 N 5.065665 3.563690 6.185970 2.935022 0.000000 6 N 2.560823 5.321174 8.700122 3.117699 4.768876 7 N 5.931376 4.697432 6.539467 2.786561 1.348534 8 N 7.145150 4.880619 6.325213 4.780656 2.189433 9 N 9.353415 12.802466 15.750173 9.500323 10.988552 10 C 3.859259 2.898646 5.666905 1.400772 2.472551 11 C 2.834544 3.118555 6.354643 2.387701 3.833433 12 C 3.664704 2.941593 6.384622 2.402101 1.446086 13 C 5.003325 2.371050 4.133738 2.415670 2.904749 14 C 3.917257 4.151015 6.391845 2.793048 5.014714 15 C 1.750205 4.144540 7.818532 3.024153 4.288255 16 C 5.213437 1.353142 3.587229 3.732015 3.441381 17 C 6.239404 3.614779 3.608919 2.741937 3.673895 18 C 2.538312 6.235335 9.952364 4.387978 5.611542 19 C 6.514739 2.334112 2.341737 4.861306 4.487269 20 C 7.379384 4.108689 2.352450 4.129745 4.669355 21 C 5.944325 3.724952 6.050054 4.197058 1.343303 22 C 1.713106 5.984407 10.122820 5.135626 5.836757 23 C 7.474102 3.591017 1.336007 4.989398 4.989389 24 C 3.980032 7.606238 11.107663 5.171718 6.548530 25 C 7.068853 5.303947 6.579607 4.021293 2.085298 26 C 4.711161 8.699141 12.412545 6.542933 7.687174 27 C 4.967088 8.020001 11.039904 4.869073 6.597690 28 C 6.084388 9.967542 13.511840 7.455347 8.691271 29 C 6.285821 9.378863 12.258076 6.033765 7.740980 30 C 6.767888 10.279868 13.448276 7.242675 8.721296 31 C 8.193760 11.667561 14.705822 8.464105 9.952262 32 H 2.774996 2.371105 6.044159 3.299706 4.104949 33 H 3.290556 3.883065 7.438095 2.578110 2.072634 34 H 3.375621 2.287666 6.361083 3.349031 2.058618 35 H 4.371482 4.992276 6.959731 2.494973 5.164448 36 H 4.790021 3.982537 5.463987 3.069979 5.164829 37 H 3.828606 4.669227 7.073476 3.825678 5.930458 38 H 5.199217 4.594215 6.408132 0.976085 2.443032 39 H 6.443200 4.488467 4.498484 2.313258 3.880254 40 H 6.917587 2.571466 2.605606 5.834363 5.180909 41 H 8.334932 5.192460 2.593194 4.752051 5.475422 42 H 5.842409 3.329306 6.058276 4.866094 2.132307 43 H 2.449529 6.791667 11.080379 6.179558 6.658689 44 H 8.007282 6.309734 7.076614 4.618925 3.126226 45 H 4.445790 8.680013 12.652882 7.048900 7.952061 46 H 4.884753 7.391036 10.110851 3.926845 5.926844 47 H 6.790129 10.830491 14.508292 8.498896 9.606610 48 H 7.108177 9.853228 12.376146 6.181074 8.034613 6 7 8 9 10 6 N 0.000000 7 N 5.060597 0.000000 8 N 6.925775 2.255280 0.000000 9 N 7.601527 10.591010 12.588289 0.000000 10 C 3.210516 2.975049 4.479723 10.331608 0.000000 11 C 2.489039 4.453197 5.921830 10.028509 1.560663 12 C 3.536096 2.421519 3.604731 10.340768 1.545472 13 C 4.655366 3.419460 4.367429 11.780372 1.533316 14 C 3.015734 5.373072 6.998403 10.073810 2.546300 15 C 1.295547 4.881713 6.475088 8.860440 2.549655 16 C 5.507134 4.283203 4.607030 12.880598 2.576286 17 C 5.482011 3.730569 4.715482 12.176869 2.544041 18 C 1.375131 5.953940 7.717478 6.862990 4.418836 19 C 6.837577 5.209361 5.152174 14.179975 3.864978 20 C 6.817308 4.752761 5.248337 13.532988 3.839015 21 C 6.015235 2.196673 1.319948 12.181874 3.585288 22 C 2.311735 6.447320 7.913699 7.778140 4.799322 23 C 7.381991 5.383277 5.432472 14.455953 4.330900 24 C 2.448218 6.649223 8.549514 5.393820 5.518234 25 C 6.369750 1.323446 1.351302 11.630408 4.114658 26 C 3.737245 7.837096 9.631131 4.831364 6.812578 27 C 2.818460 6.421692 8.502260 4.835524 5.558736 28 C 4.869338 8.679293 10.542086 3.509146 7.903028 29 C 4.202763 7.421295 9.518265 3.513073 6.847586 30 C 5.062570 8.499228 10.496127 2.591556 7.925023 31 C 6.457837 9.622840 11.625199 1.161944 9.239970 32 H 3.327103 4.969224 6.076089 10.927411 2.144441 33 H 2.908815 2.718280 4.170550 9.350442 2.154947 34 H 4.002323 3.298899 3.918921 11.013209 2.192423 35 H 2.773556 5.265235 7.134987 9.275220 2.813282 36 H 4.051631 5.497274 6.949956 11.029745 2.761343 37 H 3.255442 6.379937 7.961476 10.130880 3.497748 38 H 3.751209 1.936271 4.062549 9.625984 1.931652 39 H 5.247043 3.596724 4.977576 11.469669 2.697300 40 H 7.571157 6.034825 5.689251 15.020137 4.728766 41 H 7.561292 5.342995 5.853756 13.948041 4.709739 42 H 6.362343 3.225664 2.148315 12.795221 3.988304 43 H 3.354724 7.302613 8.653611 7.752432 5.818738 44 H 7.079208 2.102121 2.146280 11.789208 4.951383 45 H 4.101238 8.267792 9.906680 5.633800 7.115093 46 H 2.430181 5.663832 7.824489 5.659739 4.761949 47 H 5.838299 9.636998 11.426487 3.485822 8.888563 48 H 4.833220 7.543733 9.699659 3.492868 7.168004 11 12 13 14 15 11 C 0.000000 12 C 2.544155 0.000000 13 C 2.521350 2.528380 0.000000 14 C 1.529372 3.896000 3.079428 0.000000 15 C 1.503599 2.888450 3.863275 2.482853 0.000000 16 C 3.166408 3.092997 1.394130 3.858193 4.481617 17 C 3.551922 3.647167 1.395990 3.609198 4.903110 18 C 3.668874 4.401750 5.890334 4.271569 2.217493 19 C 4.440520 4.399248 2.449436 4.873821 5.816771 20 C 4.726330 4.811652 2.439820 4.670918 6.153967 21 C 4.887175 2.533367 3.587849 6.100507 5.414210 22 C 3.910780 4.546916 6.175131 4.754255 2.436215 23 C 5.064652 5.091729 2.797742 5.193472 6.516498 24 C 4.929275 5.508713 7.019837 5.317746 3.578116 25 C 5.632797 3.470122 4.209371 6.552364 6.136296 26 C 6.161730 6.659000 8.319096 6.588985 4.726810 27 C 5.198236 5.732029 7.017560 5.357597 4.107017 28 C 7.348711 7.775264 9.415521 7.659805 5.971331 29 C 6.558819 6.995055 8.283593 6.625952 5.492031 30 C 7.526420 7.928553 9.406862 7.682775 6.298325 31 C 8.900133 9.247085 10.703391 8.987716 7.709139 32 H 1.095406 2.827837 2.619454 2.156170 2.109713 33 H 2.798937 1.093339 3.461462 4.129877 2.565678 34 H 2.756172 1.090308 2.835375 4.229543 3.087359 35 H 2.158158 4.155049 3.551026 1.090811 2.729872 36 H 2.171018 4.238070 2.710558 1.093111 3.438762 37 H 2.164503 4.698474 4.019223 1.093145 2.718585 38 H 3.214828 2.397932 2.745753 3.760617 3.734468 39 H 3.727939 3.878032 2.125713 3.591209 4.921737 40 H 5.156837 5.080835 3.425592 5.662052 6.459435 41 H 5.607020 5.723628 3.425993 5.366976 7.011900 42 H 5.070103 2.874338 3.884622 6.372560 5.591818 43 H 4.946375 5.424823 7.176138 5.796822 3.496701 44 H 6.483259 4.452823 5.011457 7.269397 6.977814 45 H 6.352487 6.853958 8.595041 6.895722 4.859791 46 H 4.534145 5.114295 6.159860 4.593931 3.688403 47 H 8.292578 8.687985 10.405022 8.635774 6.872241 48 H 7.020109 7.417404 8.527418 6.956337 6.122295 16 17 18 19 20 16 C 0.000000 17 C 2.369754 0.000000 18 C 6.623067 6.801488 0.000000 19 C 1.384196 2.781556 7.981908 0.000000 20 C 2.755861 1.390441 8.135255 2.422729 0.000000 21 C 3.692140 4.293392 6.783451 4.453986 4.971422 22 C 6.638147 7.277671 1.372619 7.988520 8.540355 23 C 2.368570 2.386720 8.632293 1.386894 1.385942 24 C 7.891106 7.776217 1.469482 9.243158 9.145205 25 C 4.844272 4.347344 7.218765 5.515191 5.071562 26 C 9.108118 9.137072 2.510851 10.473509 10.501958 27 C 8.076021 7.542829 2.476566 9.380113 8.916810 28 C 10.296993 10.124638 3.778831 11.655499 11.503217 29 C 9.393148 8.707220 3.756031 10.680227 10.071058 30 C 10.432185 9.939416 4.271466 11.756850 11.315045 31 C 11.775022 11.154355 5.701053 13.085302 12.520412 32 H 2.740028 3.823126 4.308558 3.959874 4.786704 33 H 4.132643 4.490124 3.573188 5.466044 5.746646 34 H 2.892545 4.138717 4.718594 4.175281 5.134924 35 H 4.585971 3.833760 4.071131 5.608224 4.994911 36 H 3.411965 2.972323 5.337295 4.190001 3.825689 37 H 4.575396 4.606117 4.298271 5.533027 5.555945 38 H 4.024253 2.932460 4.892987 5.084761 4.250600 39 H 3.347876 1.084356 6.587802 3.865776 2.152368 40 H 2.152628 3.864784 8.633696 1.083275 3.408472 41 H 3.839803 2.165990 8.907085 3.397327 1.084057 42 H 3.605954 4.771812 7.053608 4.293232 5.327489 43 H 7.554988 8.316939 2.217192 8.894246 9.565877 44 H 5.735081 4.902188 7.929209 6.300453 5.532776 45 H 9.239409 9.535330 2.744134 10.606056 10.873225 46 H 7.301905 6.573477 2.656792 8.562273 7.937422 47 H 11.234245 11.158967 4.657314 12.601055 12.535890 48 H 9.727729 8.784334 4.624553 10.960638 10.115898 21 22 23 24 25 21 C 0.000000 22 C 6.843287 0.000000 23 C 5.020828 8.829222 0.000000 24 C 7.761005 2.540505 9.782061 0.000000 25 C 2.083100 7.640665 5.593272 7.892727 0.000000 26 C 8.828742 3.036591 11.086295 1.401321 9.031940 27 C 7.881052 3.771059 9.728858 1.401338 7.654103 28 C 9.850607 4.418544 12.184862 2.422981 9.837457 29 C 9.008263 4.954374 10.959580 2.422407 8.585081 30 C 9.937990 5.222762 12.134511 2.802268 9.639673 31 C 11.157041 6.629080 13.402531 4.231879 10.705826 32 H 4.927325 4.216898 4.818350 5.684828 6.024055 33 H 3.216301 3.798279 6.130782 4.577112 3.865216 34 H 2.650183 4.544378 5.124850 5.971149 4.131856 35 H 6.367259 4.849621 5.753801 4.866098 6.492168 36 H 6.124923 5.780038 4.339905 6.378558 6.552936 37 H 6.986479 4.640887 5.945014 5.353467 7.574153 38 H 3.681337 5.638868 5.145718 5.565379 3.154737 39 H 4.696929 7.256088 3.376378 7.393223 4.315815 40 H 4.951091 8.488832 2.160754 9.958866 6.248992 41 H 5.770784 9.415109 2.141960 9.821823 5.557064 42 H 1.081404 6.905952 5.099213 8.149580 3.143088 43 H 7.578690 1.080440 9.799082 2.949365 8.443637 44 H 3.128026 8.465134 6.185570 8.461583 1.081162 45 H 9.011735 2.743061 11.335820 2.162207 9.442124 46 H 7.248577 4.024865 8.814489 2.142679 6.915740 47 H 10.720976 5.084208 13.179901 3.407580 10.766820 48 H 9.312331 5.895598 11.108392 3.406949 8.657517 26 27 28 29 30 26 C 0.000000 27 C 2.412398 0.000000 28 C 1.384471 2.786943 0.000000 29 C 2.784996 1.385386 2.422320 0.000000 30 C 2.411634 2.412762 1.401381 1.400470 0.000000 31 C 3.718198 3.720970 2.452424 2.454472 1.429612 32 H 6.809299 6.125641 8.073183 7.503562 8.383878 33 H 5.679591 4.845563 6.765479 6.079896 6.944060 34 H 7.012337 6.406242 8.222074 7.710196 8.536816 35 H 6.195852 4.653950 7.131925 5.836647 6.984606 36 H 7.668833 6.338107 8.721775 7.573402 8.686878 37 H 6.503632 5.547982 7.599307 6.795997 7.733673 38 H 6.898955 5.186835 7.739554 6.255346 7.465626 39 H 8.783028 6.980683 9.662612 8.052583 9.343975 40 H 11.130520 10.204665 12.361660 11.532209 12.552889 41 H 11.202851 9.464649 12.131763 10.541231 11.837017 42 H 9.149904 8.433368 10.254175 9.618420 10.473658 43 H 2.932461 4.317247 4.267822 5.319435 5.306151 44 H 9.598761 8.071964 10.291186 8.878686 9.965992 45 H 1.085519 3.401790 2.132290 3.870404 3.389343 46 H 3.389213 1.084631 3.871428 2.152226 3.401756 47 H 2.148727 3.871808 1.084894 3.403791 2.154844 48 H 3.869977 2.148883 3.403908 1.085002 2.153897 31 32 33 34 35 31 C 0.000000 32 H 9.783722 0.000000 33 H 8.257558 3.279434 0.000000 34 H 9.895522 2.613389 1.781912 0.000000 35 H 8.225759 3.058907 4.209715 4.716650 0.000000 36 H 9.963727 2.505346 4.702577 4.538491 1.777637 37 H 9.042547 2.485111 4.843908 4.874251 1.775404 38 H 8.627690 4.031184 2.560565 3.453096 3.446572 39 H 10.490274 4.271673 4.521093 4.592685 3.496009 40 H 13.908112 4.494836 6.143751 4.652785 6.488758 41 H 12.979571 5.761460 6.602828 6.138765 5.548499 42 H 11.740269 4.880082 3.608406 2.551438 6.797262 43 H 6.642282 5.152455 4.640614 5.325479 5.906994 44 H 10.933142 6.957539 4.755978 5.183763 7.091285 45 H 4.582792 6.845828 5.900771 7.042849 6.662074 46 H 4.603724 5.545594 4.343558 5.890493 3.795010 47 H 2.669700 8.956427 7.663199 9.068781 8.151944 48 H 2.673101 8.030002 6.563635 8.231364 6.055510 36 37 38 39 40 36 H 0.000000 37 H 1.774241 0.000000 38 H 3.961990 4.796194 0.000000 39 H 3.085805 4.644197 2.451888 0.000000 40 H 5.010377 6.195949 6.058883 4.948948 0.000000 41 H 4.476996 6.247724 4.807205 2.507597 4.295018 42 H 6.386348 7.156817 4.507485 5.350132 4.567649 43 H 6.818537 5.605169 6.631614 8.317313 9.325744 44 H 7.236485 8.321916 3.681792 4.708748 7.067898 45 H 7.982997 6.714121 7.436391 9.293051 11.174015 46 H 5.500515 4.932601 4.265223 5.955785 9.439318 47 H 9.709975 8.513760 8.774412 10.722955 13.269523 48 H 7.816841 7.210580 6.334527 8.023671 11.870709 41 42 43 44 45 41 H 0.000000 42 H 6.215372 0.000000 43 H 10.460020 7.570051 0.000000 44 H 5.831418 4.159224 9.269640 0.000000 45 H 11.644685 9.209634 2.276658 10.091686 0.000000 46 H 8.440236 7.864911 4.778377 7.310159 4.291311 47 H 13.185425 11.077951 4.724061 11.226980 2.458884 48 H 10.482277 10.013456 6.340382 8.829685 4.955352 46 47 48 46 H 0.000000 47 H 4.956312 0.000000 48 H 2.488883 4.297157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757361 0.0630530 0.0599722 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3099.0067272487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2409 909. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2614 189. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74904236 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08561 -24.81546 -24.80629 -19.23049 -14.50663 Alpha occ. eigenvalues -- -14.44243 -14.41137 -14.40774 -14.40430 -10.33995 Alpha occ. eigenvalues -- -10.33613 -10.32534 -10.31612 -10.31284 -10.29479 Alpha occ. eigenvalues -- -10.29318 -10.28913 -10.28851 -10.28781 -10.28066 Alpha occ. eigenvalues -- -10.27431 -10.26833 -10.26680 -10.26578 -10.26182 Alpha occ. eigenvalues -- -10.25932 -10.25814 -10.25671 -10.25467 -10.25126 Alpha occ. eigenvalues -- -10.22749 -8.05411 -5.99104 -5.98746 -5.98485 Alpha occ. eigenvalues -- -1.27173 -1.26786 -1.13227 -1.07100 -1.01037 Alpha occ. eigenvalues -- -0.94920 -0.94188 -0.90832 -0.90728 -0.88444 Alpha occ. eigenvalues -- -0.85397 -0.83622 -0.82586 -0.79839 -0.79150 Alpha occ. eigenvalues -- -0.79022 -0.77139 -0.75413 -0.69701 -0.68089 Alpha occ. eigenvalues -- -0.66276 -0.66203 -0.65988 -0.64837 -0.62941 Alpha occ. eigenvalues -- -0.62258 -0.61025 -0.58779 -0.57996 -0.56778 Alpha occ. eigenvalues -- -0.56200 -0.55751 -0.54023 -0.53706 -0.51761 Alpha occ. eigenvalues -- -0.51439 -0.50466 -0.49727 -0.49343 -0.48749 Alpha occ. eigenvalues -- -0.48338 -0.47561 -0.46700 -0.46444 -0.45860 Alpha occ. eigenvalues -- -0.45442 -0.45160 -0.44902 -0.44688 -0.44093 Alpha occ. eigenvalues -- -0.43037 -0.42047 -0.41834 -0.40761 -0.40453 Alpha occ. eigenvalues -- -0.39252 -0.39048 -0.38667 -0.38177 -0.37906 Alpha occ. eigenvalues -- -0.37627 -0.37477 -0.37277 -0.36818 -0.36124 Alpha occ. eigenvalues -- -0.35007 -0.34120 -0.31996 -0.31285 -0.30939 Alpha occ. eigenvalues -- -0.30597 -0.29732 -0.29003 -0.28619 -0.28417 Alpha occ. eigenvalues -- -0.27641 -0.26187 -0.24136 Alpha virt. eigenvalues -- -0.06318 -0.02841 -0.01353 -0.01165 -0.00288 Alpha virt. eigenvalues -- 0.00119 0.01634 0.03660 0.04041 0.04766 Alpha virt. eigenvalues -- 0.08614 0.09163 0.10457 0.11132 0.11247 Alpha virt. eigenvalues -- 0.12826 0.13244 0.13470 0.14282 0.15055 Alpha virt. eigenvalues -- 0.15268 0.15563 0.15929 0.16153 0.17245 Alpha virt. eigenvalues -- 0.17630 0.17922 0.18054 0.18767 0.18928 Alpha virt. eigenvalues -- 0.19389 0.20293 0.20664 0.21280 0.21821 Alpha virt. eigenvalues -- 0.22211 0.22580 0.23088 0.24128 0.24888 Alpha virt. eigenvalues -- 0.25610 0.25907 0.26525 0.27441 0.27965 Alpha virt. eigenvalues -- 0.29424 0.30518 0.30712 0.31263 0.32721 Alpha virt. eigenvalues -- 0.33518 0.33944 0.35010 0.35919 0.37276 Alpha virt. eigenvalues -- 0.38173 0.38739 0.39444 0.40740 0.41062 Alpha virt. eigenvalues -- 0.44017 0.44354 0.45429 0.45853 0.48832 Alpha virt. eigenvalues -- 0.49362 0.50659 0.50980 0.51584 0.52497 Alpha virt. eigenvalues -- 0.52614 0.53220 0.53500 0.54068 0.54720 Alpha virt. eigenvalues -- 0.54893 0.55189 0.55563 0.55713 0.56902 Alpha virt. eigenvalues -- 0.57623 0.58084 0.58159 0.59018 0.59130 Alpha virt. eigenvalues -- 0.59454 0.59818 0.60019 0.60467 0.60939 Alpha virt. eigenvalues -- 0.61474 0.61908 0.62671 0.62871 0.63624 Alpha virt. eigenvalues -- 0.64386 0.65495 0.65902 0.66383 0.66449 Alpha virt. eigenvalues -- 0.66547 0.66987 0.67296 0.67449 0.68550 Alpha virt. eigenvalues -- 0.69345 0.70793 0.71816 0.71962 0.73381 Alpha virt. eigenvalues -- 0.73543 0.74484 0.75323 0.75648 0.76489 Alpha virt. eigenvalues -- 0.77549 0.78145 0.78952 0.79259 0.79700 Alpha virt. eigenvalues -- 0.79968 0.80611 0.80705 0.81453 0.81797 Alpha virt. eigenvalues -- 0.82489 0.83003 0.83407 0.83740 0.84458 Alpha virt. eigenvalues -- 0.84761 0.85069 0.85376 0.86501 0.86981 Alpha virt. eigenvalues -- 0.87776 0.87940 0.88700 0.88924 0.89257 Alpha virt. eigenvalues -- 0.89806 0.90427 0.90999 0.91406 0.92166 Alpha virt. eigenvalues -- 0.93346 0.94259 0.94814 0.95850 0.96307 Alpha virt. eigenvalues -- 0.96349 0.96897 0.98332 0.99081 0.99540 Alpha virt. eigenvalues -- 1.00218 1.00678 1.01121 1.02662 1.03365 Alpha virt. eigenvalues -- 1.04653 1.05759 1.06135 1.08157 1.09853 Alpha virt. eigenvalues -- 1.11246 1.12593 1.13425 1.14394 1.14730 Alpha virt. eigenvalues -- 1.15823 1.16339 1.17474 1.17753 1.18660 Alpha virt. eigenvalues -- 1.19470 1.20030 1.21943 1.22611 1.22872 Alpha virt. eigenvalues -- 1.23576 1.24002 1.25845 1.26435 1.28340 Alpha virt. eigenvalues -- 1.29085 1.29253 1.30656 1.31418 1.31954 Alpha virt. eigenvalues -- 1.33321 1.33622 1.34975 1.35849 1.36658 Alpha virt. eigenvalues -- 1.37325 1.37665 1.37941 1.38411 1.38563 Alpha virt. eigenvalues -- 1.39089 1.39693 1.40106 1.40663 1.42110 Alpha virt. eigenvalues -- 1.43701 1.43780 1.44306 1.45283 1.46007 Alpha virt. eigenvalues -- 1.47239 1.48234 1.49211 1.50129 1.50738 Alpha virt. eigenvalues -- 1.52361 1.52432 1.52678 1.54015 1.55038 Alpha virt. eigenvalues -- 1.57546 1.59419 1.60634 1.63458 1.63873 Alpha virt. eigenvalues -- 1.65462 1.66455 1.68601 1.69491 1.71107 Alpha virt. eigenvalues -- 1.72678 1.74200 1.75604 1.75823 1.76358 Alpha virt. eigenvalues -- 1.77254 1.77744 1.77953 1.79081 1.80466 Alpha virt. eigenvalues -- 1.80950 1.81152 1.81783 1.82177 1.82619 Alpha virt. eigenvalues -- 1.82706 1.83866 1.85564 1.86411 1.87056 Alpha virt. eigenvalues -- 1.87987 1.89274 1.90038 1.90865 1.91994 Alpha virt. eigenvalues -- 1.92368 1.92869 1.93477 1.93868 1.94085 Alpha virt. eigenvalues -- 1.94219 1.94923 1.95974 1.96652 1.97302 Alpha virt. eigenvalues -- 1.97511 1.98563 1.98862 1.99080 2.00835 Alpha virt. eigenvalues -- 2.01625 2.01748 2.03420 2.04593 2.05963 Alpha virt. eigenvalues -- 2.06289 2.06982 2.07040 2.07407 2.09221 Alpha virt. eigenvalues -- 2.09504 2.10635 2.11458 2.12019 2.13003 Alpha virt. eigenvalues -- 2.13251 2.13747 2.15349 2.16046 2.17238 Alpha virt. eigenvalues -- 2.18557 2.19434 2.21205 2.22446 2.23207 Alpha virt. eigenvalues -- 2.23912 2.25037 2.25586 2.26508 2.26883 Alpha virt. eigenvalues -- 2.27838 2.28307 2.28787 2.29445 2.30445 Alpha virt. eigenvalues -- 2.30883 2.31788 2.32001 2.33206 2.34078 Alpha virt. eigenvalues -- 2.35748 2.36156 2.36668 2.37994 2.38844 Alpha virt. eigenvalues -- 2.39760 2.40697 2.40868 2.41769 2.42312 Alpha virt. eigenvalues -- 2.43138 2.44838 2.46215 2.46680 2.47712 Alpha virt. eigenvalues -- 2.48751 2.49914 2.50114 2.51026 2.51224 Alpha virt. eigenvalues -- 2.52029 2.53545 2.54939 2.55221 2.56607 Alpha virt. eigenvalues -- 2.57893 2.57991 2.58724 2.59386 2.59656 Alpha virt. eigenvalues -- 2.59773 2.60354 2.61291 2.62159 2.62465 Alpha virt. eigenvalues -- 2.62705 2.65055 2.65692 2.66881 2.67318 Alpha virt. eigenvalues -- 2.68432 2.69693 2.70011 2.70260 2.70893 Alpha virt. eigenvalues -- 2.72974 2.74029 2.76046 2.76986 2.77247 Alpha virt. eigenvalues -- 2.78377 2.79628 2.80594 2.81370 2.83570 Alpha virt. eigenvalues -- 2.84446 2.84640 2.85603 2.88114 2.89977 Alpha virt. eigenvalues -- 2.90889 2.92557 2.92619 2.95192 2.95817 Alpha virt. eigenvalues -- 2.97906 2.99531 3.02887 3.05812 3.06491 Alpha virt. eigenvalues -- 3.07032 3.08463 3.10349 3.11922 3.14244 Alpha virt. eigenvalues -- 3.15335 3.19611 3.20409 3.21058 3.21471 Alpha virt. eigenvalues -- 3.25574 3.27170 3.28143 3.32183 3.33497 Alpha virt. eigenvalues -- 3.37423 3.37854 3.40542 3.41951 3.47388 Alpha virt. eigenvalues -- 3.48534 3.49331 3.49781 3.51692 3.53824 Alpha virt. eigenvalues -- 3.55939 3.57902 3.58895 3.80107 3.81372 Alpha virt. eigenvalues -- 3.85735 3.98646 4.04715 4.07838 4.09639 Alpha virt. eigenvalues -- 4.10603 4.12092 4.16206 4.16896 4.17583 Alpha virt. eigenvalues -- 4.19717 4.20952 4.24753 4.30616 4.34161 Alpha virt. eigenvalues -- 4.38289 4.38877 4.43609 4.44722 4.45433 Alpha virt. eigenvalues -- 4.46091 4.50505 4.55237 4.61734 4.66087 Alpha virt. eigenvalues -- 4.66374 4.78497 4.88832 4.93185 5.34805 Alpha virt. eigenvalues -- 5.73043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.332698 -0.000056 -0.000000 -0.000007 0.000011 -0.083328 2 F -0.000056 9.104228 -0.000001 0.000014 -0.000583 -0.000000 3 F -0.000000 -0.000001 9.081067 0.000000 -0.000000 -0.000000 4 O -0.000007 0.000014 0.000000 8.228711 -0.005518 0.003647 5 N 0.000011 -0.000583 -0.000000 -0.005518 6.772615 0.000010 6 N -0.083328 -0.000000 -0.000000 0.003647 0.000010 6.895021 7 N -0.000002 -0.000003 -0.000000 -0.018149 0.258430 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000017 -0.075529 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001827 0.000745 0.000000 0.225152 -0.037921 -0.003241 11 C -0.065227 -0.006038 -0.000000 -0.064948 0.003875 -0.064777 12 C 0.002410 -0.003565 -0.000000 -0.044369 0.227446 -0.003993 13 C -0.000212 -0.059154 0.000018 -0.056272 -0.009638 0.000042 14 C 0.003263 0.000093 -0.000000 -0.004080 -0.000086 -0.006527 15 C 0.296484 -0.000038 0.000000 -0.003691 0.000330 0.441673 16 C -0.000064 0.271893 0.003392 0.003116 -0.000155 -0.000001 17 C 0.000004 0.003005 0.003274 -0.008368 0.000919 0.000002 18 C -0.089911 -0.000000 -0.000000 0.000322 -0.000005 0.433351 19 C -0.000001 -0.037159 -0.037513 -0.000052 -0.000039 0.000000 20 C -0.000000 -0.000024 -0.041402 0.000929 0.000000 0.000000 21 C -0.000001 0.000114 0.000000 -0.000229 0.383572 -0.000000 22 C 0.319979 0.000000 0.000000 -0.000011 -0.000000 -0.112567 23 C -0.000000 0.002579 0.288631 -0.000016 0.000014 0.000000 24 C 0.002936 -0.000000 -0.000000 0.000018 -0.000000 -0.067889 25 C 0.000000 -0.000000 0.000000 0.000278 -0.111153 -0.000000 26 C 0.000244 0.000000 0.000000 0.000000 0.000000 0.004774 27 C 0.000148 -0.000000 0.000000 -0.000086 0.000000 -0.008797 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000818 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000967 0.013238 0.000000 0.003193 -0.000016 0.003794 33 H -0.001709 0.000158 0.000000 -0.000471 -0.037337 0.002210 34 H 0.001470 0.012557 0.000000 0.003496 -0.033406 0.000170 35 H 0.000238 -0.000002 -0.000000 0.007891 -0.000002 0.007493 36 H -0.000180 0.000006 0.000000 -0.000398 -0.000001 0.000257 37 H 0.001094 -0.000000 0.000000 0.000212 0.000001 -0.000332 38 H 0.000013 0.000002 0.000000 0.288353 -0.008804 0.000036 39 H 0.000000 -0.000020 -0.000021 0.020951 0.000047 -0.000000 40 H 0.000000 -0.000469 -0.001561 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000919 0.000004 -0.000001 0.000000 42 H -0.000001 0.000478 0.000000 0.000001 -0.041337 -0.000000 43 H -0.028706 0.000000 -0.000000 -0.000000 0.000000 0.003903 44 H 0.000000 -0.000000 0.000000 0.000005 0.005007 -0.000000 45 H -0.000036 0.000000 0.000000 0.000000 -0.000000 0.000013 46 H 0.000127 -0.000000 -0.000000 0.000384 -0.000000 0.017650 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 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001827 -0.065227 0.002410 2 F -0.000003 0.000003 0.000000 0.000745 -0.006038 -0.003565 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018149 -0.000017 -0.000000 0.225152 -0.064948 -0.044369 5 N 0.258430 -0.075529 0.000000 -0.037921 0.003875 0.227446 6 N 0.000003 0.000000 -0.000000 -0.003241 -0.064777 -0.003993 7 N 6.841051 -0.064386 -0.000000 -0.000328 -0.000000 -0.058240 8 N -0.064386 6.753919 0.000000 -0.000180 0.000001 0.005365 9 N -0.000000 0.000000 6.729806 -0.000000 0.000000 0.000000 10 C -0.000328 -0.000180 -0.000000 4.955856 0.347812 0.338225 11 C -0.000000 0.000001 0.000000 0.347812 5.164815 -0.055122 12 C -0.058240 0.005365 0.000000 0.338225 -0.055122 5.069493 13 C -0.001059 -0.000419 -0.000000 0.283746 -0.069682 -0.069433 14 C -0.000001 -0.000000 -0.000000 -0.046818 0.354946 0.005328 15 C -0.000023 -0.000000 0.000000 -0.040433 0.321412 -0.008068 16 C -0.000020 -0.000066 0.000000 -0.050990 -0.000256 -0.004860 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-0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000187 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 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000007 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 -0.000100 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461641 -0.000000 0.002283 -0.000010 -0.000001 0.000000 44 H -0.000000 0.495593 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002283 -0.000000 0.531130 -0.000131 -0.004170 0.000015 46 H -0.000010 -0.000000 -0.000131 0.516176 0.000014 -0.004130 47 H -0.000001 0.000000 -0.004170 0.000014 0.514647 -0.000133 48 H 0.000000 0.000000 0.000015 -0.004130 -0.000133 0.516196 Mulliken charges: 1 1 S 0.311095 2 F -0.302001 3 F -0.294965 4 O -0.579994 5 N -0.290747 6 N -0.463280 7 N -0.326238 8 N -0.511264 9 N -0.528786 10 C 0.216189 11 C -0.151576 12 C -0.116552 13 C -0.016582 14 C -0.383130 15 C 0.030251 16 C 0.342118 17 C -0.150593 18 C 0.256028 19 C -0.243468 20 C -0.194015 21 C 0.278447 22 C -0.395027 23 C 0.362710 24 C 0.046307 25 C 0.208170 26 C -0.156283 27 C -0.145662 28 C -0.118175 29 C -0.112406 30 C 0.031949 31 C 0.277669 32 H 0.163903 33 H 0.199036 34 H 0.184389 35 H 0.164514 36 H 0.145474 37 H 0.146682 38 H 0.351249 39 H 0.164372 40 H 0.179990 41 H 0.166848 42 H 0.198273 43 H 0.203079 44 H 0.175836 45 H 0.159800 46 H 0.169752 47 H 0.173795 48 H 0.172821 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.311095 2 F -0.302001 3 F -0.294965 4 O -0.228745 5 N -0.290747 6 N -0.463280 7 N -0.326238 8 N -0.511264 9 N -0.528786 10 C 0.216189 11 C 0.012327 12 C 0.266874 13 C -0.016582 14 C 0.073540 15 C 0.030251 16 C 0.342118 17 C 0.013778 18 C 0.256028 19 C -0.063479 20 C -0.027167 21 C 0.476720 22 C -0.191948 23 C 0.362710 24 C 0.046307 25 C 0.384005 26 C 0.003517 27 C 0.024090 28 C 0.055620 29 C 0.060414 30 C 0.031949 31 C 0.277669 Electronic spatial extent (au): = 17293.1176 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2155 Y= -3.3383 Z= 5.2723 Tot= 8.1328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.8767 YY= -190.3301 ZZ= -165.7424 XY= -5.3803 XZ= 25.5237 YZ= -6.1335 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2269 YY= 11.3196 ZZ= 35.9073 XY= -5.3803 XZ= 25.5237 YZ= -6.1335 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -603.8352 YYY= 9.5010 ZZZ= -37.8728 XYY= 10.9013 XXY= -145.8504 XXZ= 221.5096 XZZ= -28.1731 YZZ= 14.0129 YYZ= -36.0980 XYZ= 22.5972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25135.7898 YYYY= -2986.6658 ZZZZ= -1926.1407 XXXY= -752.0697 XXXZ= 1627.2904 YYYX= 337.7694 YYYZ= 49.5681 ZZZX= 41.2005 ZZZY= 153.1786 XXYY= -3870.3645 XXZZ= -3343.1286 YYZZ= -809.1099 XXYZ= 98.5020 YYXZ= 58.3142 ZZXY= -51.4550 N-N= 3.099006727249D+03 E-N=-1.039768465269D+04 KE= 1.781247134975D+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 0.001066193 0.000503787 -0.001185017 2 9 -0.000383635 -0.000007538 -0.001632394 3 9 -0.002024738 -0.000259827 -0.000554662 4 8 0.001267072 0.001217134 -0.001746190 5 7 -0.001696218 0.000965616 0.000880952 6 7 0.000824663 0.000420870 -0.001686713 7 7 -0.000731393 0.001222665 0.000231820 8 7 -0.000214175 0.001099346 -0.001031813 9 7 0.001177815 0.000411955 -0.000557761 10 6 -0.001225845 -0.000721085 0.002022120 11 6 -0.000443879 0.000018312 0.000407174 12 6 0.000094005 -0.001119425 0.000689808 13 6 0.000311755 0.000138173 -0.000501400 14 6 -0.000148320 -0.000010775 0.000386521 15 6 -0.001599599 -0.000763169 0.002119983 16 6 0.000404240 -0.000319772 0.001957515 17 6 0.000554638 -0.000002222 0.000245742 18 6 0.000224198 -0.000052691 0.000588493 19 6 -0.000671769 -0.000080058 -0.000055861 20 6 -0.000926909 0.000077857 -0.000805535 21 6 0.001299668 -0.004017833 0.002522632 22 6 -0.000080358 -0.000229168 0.000112346 23 6 0.003018465 0.000317932 0.000972177 24 6 -0.000637423 -0.000072540 0.000222323 25 6 0.001185916 0.001230359 -0.002761261 26 6 0.000489865 -0.000408683 0.001170808 27 6 0.000348383 0.000122633 -0.000239224 28 6 0.001180378 -0.000053723 0.000722677 29 6 -0.000215944 0.000616618 -0.001976478 30 6 -0.000208507 -0.000087675 0.000144454 31 6 -0.002080182 -0.000660356 0.000811509 32 1 0.000378320 0.000024474 -0.000430498 33 1 -0.000344748 0.000328712 0.000399005 34 1 0.000287244 0.000313888 -0.000203039 35 1 -0.000066158 -0.000444512 -0.000366615 36 1 0.000102685 -0.000069089 -0.000033021 37 1 -0.000131448 0.000077404 0.000000851 38 1 -0.000680542 -0.000104710 -0.000295184 39 1 -0.000558582 0.000143468 -0.000358731 40 1 0.000057569 -0.000026982 0.000245829 41 1 0.000259509 0.000059601 -0.000237986 42 1 0.000288195 -0.000074655 0.000045983 43 1 0.000027263 -0.000097932 0.000315804 44 1 0.000092724 0.000094418 -0.000298508 45 1 0.000197066 0.000216652 -0.000249910 46 1 0.000694662 0.000309884 -0.000406651 47 1 -0.000347524 -0.000203199 0.000447952 48 1 -0.000414593 -0.000044139 -0.000050029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017833 RMS 0.000902994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003380640 RMS 0.000577781 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 0.00325 0.00377 0.00718 Eigenvalues --- 0.01082 0.01170 0.01261 0.01387 0.01682 Eigenvalues --- 0.01695 0.01697 0.01697 0.01698 0.01795 Eigenvalues --- 0.01986 0.02073 0.02076 0.02138 0.02146 Eigenvalues --- 0.02164 0.02181 0.02181 0.02182 0.02182 Eigenvalues --- 0.02213 0.02218 0.02227 0.02235 0.02243 Eigenvalues --- 0.02268 0.02271 0.02282 0.02295 0.02377 Eigenvalues --- 0.02498 0.02541 0.02571 0.03831 0.04366 Eigenvalues --- 0.04798 0.05030 0.05433 0.05640 0.05718 Eigenvalues --- 0.05790 0.06229 0.06917 0.09338 0.12715 Eigenvalues --- 0.15999 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 0.16000 0.16495 Eigenvalues --- 0.16812 0.16991 0.18260 0.22000 0.22021 Eigenvalues --- 0.22377 0.22966 0.23134 0.23504 0.23682 Eigenvalues --- 0.23975 0.24000 0.24617 0.24966 0.24997 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26764 0.28040 0.29119 Eigenvalues --- 0.29481 0.29916 0.32003 0.33598 0.34195 Eigenvalues --- 0.34430 0.34452 0.34456 0.34719 0.34777 Eigenvalues --- 0.35336 0.35397 0.35409 0.35441 0.35473 Eigenvalues --- 0.35509 0.35602 0.35802 0.35825 0.35854 Eigenvalues --- 0.35941 0.38762 0.41045 0.41677 0.42403 Eigenvalues --- 0.42916 0.43138 0.45396 0.45473 0.45493 Eigenvalues --- 0.46686 0.46730 0.47294 0.47590 0.47688 Eigenvalues --- 0.47790 0.48131 0.48215 0.49044 0.52071 Eigenvalues --- 0.52153 0.54358 0.55279 0.58109 0.58380 Eigenvalues --- 0.61240 0.65496 1.26530 RFO step: Lambda=-5.48950897D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07277618 RMS(Int)= 0.00141355 Iteration 2 RMS(Cart)= 0.00269240 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00081 0.00000 -0.00259 -0.00258 3.30482 R2 3.23730 -0.00087 0.00000 -0.00292 -0.00292 3.23438 R3 2.55707 -0.00166 0.00000 -0.00304 -0.00304 2.55402 R4 2.52469 0.00211 0.00000 0.00363 0.00363 2.52832 R5 2.64708 0.00231 0.00000 0.00506 0.00506 2.65214 R6 1.84453 0.00002 0.00000 0.00004 0.00004 1.84458 R7 2.54836 0.00166 0.00000 0.00270 0.00270 2.55106 R8 2.73271 0.00043 0.00000 0.00110 0.00110 2.73381 R9 2.53848 -0.00194 0.00000 -0.00354 -0.00354 2.53494 R10 2.44823 0.00223 0.00000 0.00345 0.00345 2.45168 R11 2.59862 0.00134 0.00000 0.00285 0.00285 2.60147 R12 2.50095 -0.00082 0.00000 -0.00140 -0.00140 2.49956 R13 2.49434 0.00338 0.00000 0.00566 0.00566 2.50000 R14 2.55359 0.00141 0.00000 0.00282 0.00282 2.55641 R15 2.19576 0.00137 0.00000 0.00108 0.00108 2.19684 R16 2.94923 0.00063 0.00000 0.00237 0.00237 2.95159 R17 2.92052 0.00040 0.00000 0.00142 0.00142 2.92194 R18 2.89755 0.00011 0.00000 0.00036 0.00036 2.89791 R19 2.89009 0.00027 0.00000 0.00090 0.00090 2.89100 R20 2.84139 0.00070 0.00000 0.00220 0.00220 2.84359 R21 2.07002 -0.00053 0.00000 -0.00156 -0.00156 2.06846 R22 2.06611 -0.00022 0.00000 -0.00065 -0.00065 2.06546 R23 2.06038 -0.00039 0.00000 -0.00113 -0.00113 2.05925 R24 2.63452 0.00038 0.00000 0.00083 0.00083 2.63536 R25 2.63804 0.00059 0.00000 0.00131 0.00131 2.63935 R26 2.06133 0.00004 0.00000 0.00011 0.00011 2.06144 R27 2.06568 -0.00007 0.00000 -0.00020 -0.00020 2.06548 R28 2.06574 -0.00011 0.00000 -0.00033 -0.00033 2.06541 R29 2.61575 0.00012 0.00000 0.00023 0.00024 2.61599 R30 2.62755 0.00025 0.00000 0.00054 0.00054 2.62809 R31 2.04914 -0.00008 0.00000 -0.00022 -0.00022 2.04892 R32 2.59387 -0.00005 0.00000 -0.00022 -0.00023 2.59365 R33 2.77692 0.00018 0.00000 0.00051 0.00051 2.77743 R34 2.62085 0.00005 0.00000 0.00007 0.00007 2.62092 R35 2.04709 0.00015 0.00000 0.00041 0.00041 2.04751 R36 2.61905 0.00013 0.00000 0.00027 0.00027 2.61932 R37 2.04857 0.00014 0.00000 0.00040 0.00040 2.04897 R38 2.04356 -0.00005 0.00000 -0.00014 -0.00014 2.04342 R39 2.04174 0.00027 0.00000 0.00074 0.00074 2.04247 R40 2.64811 0.00100 0.00000 0.00221 0.00221 2.65032 R41 2.64814 0.00132 0.00000 0.00289 0.00289 2.65104 R42 2.04310 0.00028 0.00000 0.00078 0.00078 2.04388 R43 2.61627 -0.00022 0.00000 -0.00043 -0.00043 2.61584 R44 2.05133 -0.00031 0.00000 -0.00088 -0.00088 2.05046 R45 2.61800 -0.00039 0.00000 -0.00083 -0.00083 2.61717 R46 2.04966 -0.00037 0.00000 -0.00103 -0.00103 2.04863 R47 2.64823 0.00102 0.00000 0.00226 0.00226 2.65049 R48 2.05015 -0.00004 0.00000 -0.00013 -0.00013 2.05002 R49 2.64650 0.00070 0.00000 0.00154 0.00154 2.64805 R50 2.05036 0.00002 0.00000 0.00006 0.00006 2.05041 R51 2.70157 -0.00096 0.00000 -0.00233 -0.00233 2.69924 A1 1.56032 0.00098 0.00000 0.00297 0.00298 1.56330 A2 1.87396 -0.00026 0.00000 -0.00163 -0.00163 1.87233 A3 2.09556 -0.00021 0.00000 -0.00051 -0.00051 2.09505 A4 1.90908 0.00058 0.00000 0.00185 0.00184 1.91093 A5 2.27737 -0.00037 0.00000 -0.00115 -0.00115 2.27622 A6 1.95873 -0.00066 0.00000 -0.00137 -0.00137 1.95737 A7 1.79064 0.00140 0.00000 0.00477 0.00477 1.79541 A8 1.78865 0.00123 0.00000 0.00676 0.00676 1.79541 A9 1.87348 0.00062 0.00000 0.00585 0.00585 1.87933 A10 1.90481 -0.00008 0.00000 -0.00006 -0.00007 1.90474 A11 1.93303 -0.00046 0.00000 -0.00473 -0.00473 1.92830 A12 1.91957 -0.00026 0.00000 -0.00015 -0.00016 1.91942 A13 1.90513 -0.00015 0.00000 -0.00121 -0.00120 1.90393 A14 1.92710 0.00034 0.00000 0.00045 0.00044 1.92754 A15 1.93693 0.00028 0.00000 0.00398 0.00395 1.94088 A16 1.96540 0.00029 0.00000 0.00546 0.00544 1.97083 A17 1.85632 -0.00016 0.00000 -0.00299 -0.00298 1.85334 A18 1.91796 -0.00011 0.00000 0.00229 0.00225 1.92021 A19 1.90852 -0.00030 0.00000 -0.00706 -0.00705 1.90147 A20 1.87610 -0.00004 0.00000 -0.00253 -0.00252 1.87359 A21 1.94500 -0.00047 0.00000 -0.00195 -0.00195 1.94306 A22 1.89565 -0.00033 0.00000 -0.00495 -0.00495 1.89070 A23 1.87947 0.00024 0.00000 0.00198 0.00198 1.88145 A24 1.88982 0.00055 0.00000 0.00354 0.00353 1.89335 A25 1.94423 0.00024 0.00000 0.00307 0.00307 1.94730 A26 1.90900 -0.00026 0.00000 -0.00198 -0.00198 1.90702 A27 2.15069 -0.00043 0.00000 -0.00179 -0.00179 2.14891 A28 2.10299 0.00042 0.00000 0.00161 0.00161 2.10460 A29 2.02946 0.00001 0.00000 0.00018 0.00018 2.02964 A30 1.91592 0.00087 0.00000 0.00621 0.00621 1.92213 A31 1.93131 0.00000 0.00000 -0.00033 -0.00033 1.93098 A32 1.92226 -0.00021 0.00000 -0.00173 -0.00173 1.92053 A33 1.90189 -0.00036 0.00000 -0.00138 -0.00139 1.90050 A34 1.89833 -0.00026 0.00000 -0.00098 -0.00098 1.89735 A35 1.89358 -0.00006 0.00000 -0.00190 -0.00190 1.89168 A36 1.98284 -0.00048 0.00000 -0.00139 -0.00140 1.98144 A37 2.11182 -0.00012 0.00000 -0.00080 -0.00082 2.11100 A38 2.18839 0.00059 0.00000 0.00203 0.00201 2.19040 A39 2.08245 -0.00006 0.00000 -0.00027 -0.00028 2.08217 A40 2.04216 0.00008 0.00000 0.00032 0.00031 2.04248 A41 2.15857 -0.00002 0.00000 -0.00005 -0.00005 2.15852 A42 2.13338 0.00005 0.00000 0.00039 0.00039 2.13377 A43 2.04931 0.00064 0.00000 0.00398 0.00398 2.05329 A44 2.10046 -0.00069 0.00000 -0.00434 -0.00434 2.09612 A45 1.99944 0.00021 0.00000 0.00093 0.00092 2.00036 A46 2.07244 0.00115 0.00000 0.00456 0.00456 2.07700 A47 2.21128 -0.00136 0.00000 -0.00546 -0.00546 2.20582 A48 2.05011 -0.00024 0.00000 -0.00115 -0.00115 2.04896 A49 2.11175 -0.00009 0.00000 -0.00074 -0.00074 2.11101 A50 2.12132 0.00033 0.00000 0.00189 0.00189 2.12321 A51 2.06917 -0.00043 0.00000 -0.00187 -0.00187 2.06730 A52 2.12364 -0.00012 0.00000 -0.00114 -0.00114 2.12250 A53 2.09038 0.00055 0.00000 0.00301 0.00301 2.09338 A54 1.93009 -0.00135 0.00000 -0.00555 -0.00555 1.92454 A55 2.14286 0.00043 0.00000 0.00125 0.00125 2.14411 A56 2.21022 0.00092 0.00000 0.00430 0.00430 2.21452 A57 1.92342 -0.00006 0.00000 -0.00113 -0.00114 1.92229 A58 2.10918 -0.00017 0.00000 -0.00069 -0.00069 2.10849 A59 2.25056 0.00023 0.00000 0.00182 0.00182 2.25239 A60 2.07039 -0.00019 0.00000 -0.00074 -0.00074 2.06965 A61 2.08713 -0.00044 0.00000 -0.00175 -0.00175 2.08538 A62 2.12566 0.00063 0.00000 0.00249 0.00249 2.12816 A63 2.12897 -0.00118 0.00000 -0.00476 -0.00476 2.12422 A64 2.08072 0.00108 0.00000 0.00425 0.00425 2.08497 A65 2.07349 0.00011 0.00000 0.00050 0.00050 2.07400 A66 2.00625 -0.00186 0.00000 -0.00780 -0.00780 1.99845 A67 2.12191 0.00075 0.00000 0.00281 0.00281 2.12472 A68 2.15501 0.00110 0.00000 0.00498 0.00498 2.16000 A69 2.10943 -0.00015 0.00000 -0.00052 -0.00053 2.10890 A70 2.09893 0.00029 0.00000 0.00162 0.00162 2.10055 A71 2.07479 -0.00014 0.00000 -0.00108 -0.00108 2.07371 A72 2.10742 0.00034 0.00000 0.00161 0.00161 2.10903 A73 2.06836 0.00063 0.00000 0.00417 0.00417 2.07253 A74 2.10740 -0.00097 0.00000 -0.00578 -0.00578 2.10162 A75 2.09296 -0.00049 0.00000 -0.00205 -0.00205 2.09091 A76 2.10259 -0.00037 0.00000 -0.00281 -0.00281 2.09978 A77 2.08763 0.00086 0.00000 0.00487 0.00487 2.09249 A78 2.09458 -0.00090 0.00000 -0.00401 -0.00401 2.09057 A79 2.10133 0.00002 0.00000 -0.00067 -0.00067 2.10066 A80 2.08727 0.00088 0.00000 0.00468 0.00468 2.09195 A81 2.08848 0.00109 0.00000 0.00447 0.00447 2.09295 A82 2.09534 -0.00032 0.00000 -0.00135 -0.00135 2.09399 A83 2.09936 -0.00076 0.00000 -0.00311 -0.00311 2.09625 A84 3.14030 0.00003 0.00000 0.00183 0.00183 3.14212 A85 3.14115 -0.00001 0.00000 -0.00037 -0.00037 3.14078 D1 0.00632 -0.00003 0.00000 -0.00045 -0.00045 0.00588 D2 3.13092 -0.00015 0.00000 -0.01015 -0.01013 3.12079 D3 -0.00505 0.00005 0.00000 0.00220 0.00220 -0.00285 D4 3.13116 0.00003 0.00000 0.00139 0.00139 3.13255 D5 -2.77765 -0.00046 0.00000 -0.02610 -0.02610 -2.80375 D6 -0.69782 -0.00046 0.00000 -0.02297 -0.02297 -0.72079 D7 1.42727 -0.00038 0.00000 -0.02550 -0.02549 1.40178 D8 3.09855 -0.00005 0.00000 -0.00146 -0.00148 3.09707 D9 0.00350 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-0.04290 -0.04290 -0.99437 D46 -3.03532 0.00015 0.00000 -0.03788 -0.03788 -3.07320 D47 1.14802 -0.00004 0.00000 -0.03961 -0.03961 1.10842 D48 -3.07255 -0.00008 0.00000 -0.06783 -0.06783 -3.14038 D49 0.07871 -0.00007 0.00000 -0.06768 -0.06768 0.01103 D50 1.15157 -0.00046 0.00000 -0.07143 -0.07144 1.08014 D51 -1.98035 -0.00046 0.00000 -0.07128 -0.07129 -2.05163 D52 -0.96060 -0.00026 0.00000 -0.07075 -0.07075 -1.03135 D53 2.19066 -0.00026 0.00000 -0.07060 -0.07060 2.12007 D54 1.12121 0.00026 0.00000 0.00986 0.00986 1.13108 D55 -0.97864 0.00015 0.00000 0.00777 0.00777 -0.97086 D56 -3.07223 0.00036 0.00000 0.01147 0.01147 -3.06076 D57 -1.06412 -0.00024 0.00000 -0.00167 -0.00167 -1.06579 D58 3.11922 -0.00036 0.00000 -0.00376 -0.00376 3.11546 D59 1.02562 -0.00015 0.00000 -0.00006 -0.00006 1.02556 D60 -3.11952 0.00005 0.00000 0.00425 0.00424 -3.11527 D61 1.06382 -0.00007 0.00000 0.00216 0.00216 1.06597 D62 -1.02978 0.00014 0.00000 0.00585 0.00585 -1.02393 D63 1.93447 -0.00011 0.00000 0.00076 0.00076 1.93523 D64 -1.22622 -0.00026 0.00000 -0.01018 -0.01019 -1.23641 D65 -2.17980 0.00039 0.00000 0.01160 0.01161 -2.16819 D66 0.94269 0.00024 0.00000 0.00066 0.00066 0.94336 D67 -0.10438 -0.00006 0.00000 0.00292 0.00292 -0.10146 D68 3.01811 -0.00021 0.00000 -0.00802 -0.00802 3.01009 D69 0.00455 -0.00016 0.00000 -0.00712 -0.00712 -0.00257 D70 -3.13730 -0.00003 0.00000 -0.00113 -0.00114 -3.13844 D71 3.13685 -0.00016 0.00000 -0.00726 -0.00726 3.12959 D72 -0.00500 -0.00003 0.00000 -0.00127 -0.00127 -0.00627 D73 3.13627 0.00003 0.00000 0.00159 0.00159 3.13786 D74 0.00402 -0.00007 0.00000 -0.00323 -0.00324 0.00078 D75 0.00370 0.00004 0.00000 0.00174 0.00174 0.00544 D76 -3.12855 -0.00007 0.00000 -0.00308 -0.00309 -3.13164 D77 -3.13945 0.00014 0.00000 0.00621 0.00621 -3.13324 D78 0.00249 0.00012 0.00000 0.00504 0.00504 0.00752 D79 0.00240 0.00001 0.00000 0.00035 0.00035 0.00274 D80 -3.13885 -0.00002 0.00000 -0.00082 -0.00082 -3.13968 D81 0.00004 -0.00003 0.00000 -0.00129 -0.00129 -0.00125 D82 -3.14146 -0.00002 0.00000 -0.00108 -0.00108 3.14065 D83 3.13202 0.00008 0.00000 0.00371 0.00370 3.13573 D84 -0.00947 0.00009 0.00000 0.00392 0.00391 -0.00557 D85 0.00311 -0.00006 0.00000 -0.00355 -0.00356 -0.00044 D86 -3.13254 -0.00004 0.00000 -0.00265 -0.00265 -3.13518 D87 3.13681 0.00001 0.00000 0.00062 0.00061 3.13742 D88 0.00116 0.00003 0.00000 0.00152 0.00152 0.00268 D89 -3.02455 0.00000 0.00000 -0.00052 -0.00052 -3.02507 D90 0.11840 -0.00001 0.00000 -0.00103 -0.00103 0.11737 D91 0.12524 -0.00007 0.00000 -0.00484 -0.00484 0.12040 D92 -3.01500 -0.00007 0.00000 -0.00535 -0.00535 -3.02035 D93 3.14118 0.00002 0.00000 0.00070 0.00070 -3.14130 D94 0.00172 0.00000 0.00000 0.00019 0.00019 0.00191 D95 -0.00075 0.00004 0.00000 0.00188 0.00188 0.00113 D96 -3.14021 0.00003 0.00000 0.00136 0.00136 -3.13885 D97 3.14085 -0.00001 0.00000 -0.00025 -0.00025 3.14061 D98 -0.00289 0.00001 0.00000 0.00027 0.00027 -0.00262 D99 -0.00083 -0.00001 0.00000 -0.00045 -0.00045 -0.00128 D100 3.13861 0.00000 0.00000 0.00007 0.00007 3.13868 D101 -3.13432 -0.00002 0.00000 -0.00099 -0.00099 -3.13531 D102 0.01746 -0.00006 0.00000 -0.00261 -0.00261 0.01485 D103 0.00592 -0.00001 0.00000 -0.00048 -0.00048 0.00545 D104 -3.12548 -0.00005 0.00000 -0.00210 -0.00210 -3.12758 D105 3.13512 0.00003 0.00000 0.00141 0.00141 3.13653 D106 -0.00462 0.00003 0.00000 0.00152 0.00152 -0.00310 D107 -0.00517 0.00002 0.00000 0.00092 0.00092 -0.00425 D108 3.13828 0.00002 0.00000 0.00103 0.00103 3.13931 D109 -0.00261 -0.00001 0.00000 -0.00031 -0.00031 -0.00292 D110 -3.13966 -0.00002 0.00000 -0.00073 -0.00073 -3.14038 D111 3.12893 0.00003 0.00000 0.00131 0.00131 3.13024 D112 -0.00812 0.00002 0.00000 0.00089 0.00089 -0.00723 D113 0.00112 -0.00001 0.00000 -0.00058 -0.00057 0.00054 D114 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D115 3.14081 -0.00001 0.00000 -0.00068 -0.00067 3.14014 D116 0.00026 -0.00000 0.00000 -0.00010 -0.00010 0.00016 D117 -0.00153 0.00001 0.00000 0.00065 0.00065 -0.00088 D118 -3.14100 -0.00000 0.00000 -0.00004 -0.00004 -3.14104 D119 3.13555 0.00002 0.00000 0.00105 0.00105 3.13660 D120 -0.00392 0.00001 0.00000 0.00036 0.00036 -0.00356 D121 0.00227 -0.00000 0.00000 -0.00022 -0.00022 0.00206 D122 -3.14145 0.00001 0.00000 0.00048 0.00048 -3.14097 D123 -3.14035 -0.00002 0.00000 -0.00079 -0.00079 -3.14114 D124 -0.00088 -0.00000 0.00000 -0.00010 -0.00010 -0.00098 Item Value Threshold Converged? Maximum Force 0.003381 0.000002 NO RMS Force 0.000578 0.000001 NO Maximum Displacement 0.412321 0.000006 NO RMS Displacement 0.072951 0.000004 NO Predicted change in Energy=-2.941738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763303 -1.694348 2.599390 2 9 0 -3.567262 -1.235148 1.711071 3 9 0 -6.978042 -1.143161 -1.485690 4 8 0 -0.863963 0.290332 -1.218468 5 7 0 -2.117476 2.051729 0.726868 6 7 0 1.540060 -1.020164 0.255201 7 7 0 -1.743195 2.749073 -0.366762 8 7 0 -3.470555 3.767271 0.654680 9 7 0 8.617716 0.952705 -1.717728 10 6 0 -1.560536 -0.207910 -0.106615 11 6 0 -0.893464 -1.559047 0.304511 12 6 0 -1.455204 0.807936 1.054317 13 6 0 -3.029970 -0.462407 -0.463883 14 6 0 -0.823409 -2.524570 -0.880097 15 6 0 0.475037 -1.378560 0.903626 16 6 0 -3.961250 -0.957770 0.448346 17 6 0 -3.501250 -0.211624 -1.754515 18 6 0 2.649301 -0.965815 1.068694 19 6 0 -5.289126 -1.195099 0.137279 20 6 0 -4.825225 -0.433997 -2.117500 21 6 0 -3.148498 2.670796 1.321162 22 6 0 2.414431 -1.301291 2.378675 23 6 0 -5.699399 -0.922738 -1.159284 24 6 0 3.939038 -0.564620 0.489218 25 6 0 -2.587671 3.767112 -0.370293 26 6 0 5.129230 -0.621875 1.228913 27 6 0 3.988101 -0.110709 -0.837281 28 6 0 6.332998 -0.232480 0.667273 29 6 0 5.186973 0.280115 -1.410030 30 6 0 6.368587 0.222495 -0.658983 31 6 0 7.608774 0.624598 -1.242519 32 1 0 -1.534193 -1.992532 1.078892 33 1 0 -0.398126 1.018690 1.235443 34 1 0 -1.906246 0.420783 1.967631 35 1 0 -0.167179 -2.122977 -1.653452 36 1 0 -1.817071 -2.683635 -1.306701 37 1 0 -0.429936 -3.490446 -0.553228 38 1 0 -1.061460 1.244226 -1.280656 39 1 0 -2.793310 0.165085 -2.484233 40 1 0 -5.975849 -1.579445 0.882027 41 1 0 -5.180107 -0.234810 -3.122499 42 1 0 -3.618130 2.296380 2.220349 43 1 0 3.106497 -1.332160 3.208305 44 1 0 -2.555140 4.530644 -1.135643 45 1 0 5.121776 -0.981305 2.252680 46 1 0 3.067643 -0.069039 -1.408474 47 1 0 7.248736 -0.281306 1.246832 48 1 0 5.215638 0.631833 -2.436073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444521 0.000000 3 F 8.770411 4.675592 0.000000 4 O 4.600325 4.268150 6.285560 0.000000 5 N 5.083141 3.724794 6.223169 2.908290 0.000000 6 N 2.559903 5.315122 8.695050 3.109409 4.799643 7 N 5.901236 4.849601 6.618544 2.746609 1.349964 8 N 7.178909 5.113659 6.402812 4.732031 2.186120 9 N 9.345384 12.845896 15.737667 9.517891 11.064731 10 C 3.864219 2.895885 5.667973 1.403451 2.472012 11 C 2.833664 3.038506 6.356089 2.395942 3.835921 12 C 3.683809 3.011031 6.384368 2.404794 1.446667 13 C 5.028940 2.369860 4.134584 2.414042 2.927697 14 C 3.913279 3.988168 6.336761 2.835456 5.019906 15 C 1.748838 4.124647 7.830238 3.013537 4.303400 16 C 5.243179 1.351532 3.588301 3.732186 3.540362 17 C 6.272269 3.614172 3.609448 2.737624 3.632473 18 C 2.535899 6.255465 9.962031 4.376305 5.651954 19 C 6.553101 2.333075 2.342896 4.860722 4.576994 20 C 7.420861 4.108803 2.353023 4.126076 4.647705 21 C 5.999212 3.947631 6.090164 4.163584 1.341431 22 C 1.711559 6.019196 10.157602 5.120602 5.874470 23 C 7.515952 3.589226 1.337929 4.985628 5.023465 24 C 3.976733 7.634597 11.109348 5.168748 6.601752 25 C 7.062266 5.505841 6.680588 3.972225 2.089829 26 C 4.699971 8.731411 12.418810 6.537595 7.740475 27 C 4.971714 8.052451 11.033707 4.883510 6.663391 28 C 6.073849 10.005499 13.514747 7.458257 8.753952 29 C 6.288308 9.416683 12.248225 6.053976 7.814085 30 C 6.760954 10.318090 13.441762 7.254475 8.790902 31 C 8.185246 11.708378 14.695554 8.479362 10.025724 32 H 2.771158 2.259790 6.077335 3.307346 4.101242 33 H 3.251130 3.917835 7.441335 2.601767 2.069296 34 H 3.464013 2.359429 6.332019 3.354788 2.060120 35 H 4.374493 4.865061 6.883026 2.549271 5.186305 36 H 4.784827 3.777331 5.388944 3.124209 5.162298 37 H 3.819527 4.478418 7.018328 3.863315 5.933139 38 H 5.198051 4.623502 6.383385 0.976108 2.407776 39 H 6.476898 4.490014 4.496730 2.310893 3.785148 40 H 6.955480 2.570437 2.607838 5.834340 5.300617 41 H 8.378209 5.192816 2.595538 4.746599 5.424536 42 H 5.938563 3.568423 6.070764 4.840984 2.131267 43 H 2.447962 6.840335 11.125073 6.163875 6.700607 44 H 7.982046 6.509418 7.202546 4.565872 3.131376 45 H 4.430003 8.709602 12.665197 7.035269 7.995885 46 H 4.900468 7.423835 10.103241 3.952566 5.995232 47 H 6.773991 10.867895 14.512432 8.498257 9.666403 48 H 7.112686 9.890589 12.358789 6.209729 8.111404 6 7 8 9 10 6 N 0.000000 7 N 5.037236 0.000000 8 N 6.941570 2.250299 0.000000 9 N 7.607750 10.601911 12.636313 0.000000 10 C 3.225580 2.974019 4.475467 10.370127 0.000000 11 C 2.492964 4.442134 5.927367 10.042952 1.561916 12 C 3.598909 2.422894 3.602640 10.448393 1.546222 13 C 4.659759 3.461044 4.397212 11.800139 1.533508 14 C 3.022934 5.377810 6.996441 10.095936 2.551185 15 C 1.297374 4.855079 6.489164 8.866200 2.556280 16 C 5.505053 4.396005 4.754932 12.906284 2.575597 17 C 5.487030 3.712459 4.651534 12.174824 2.545968 18 C 1.376641 5.929161 7.747655 6.860528 4.436046 19 C 6.832445 5.327681 5.310370 14.193462 3.864766 20 C 6.818369 4.764025 5.212559 13.520186 3.840959 21 C 6.061522 2.197747 1.322942 12.273162 3.584288 22 C 2.313590 6.420960 7.955850 7.767995 4.813784 23 C 7.376994 5.455442 5.500400 14.450223 4.330044 24 C 2.453035 6.633328 8.584564 5.391003 5.543246 25 C 6.351962 1.322708 1.352795 11.631731 4.114041 26 C 3.740172 7.819187 9.672159 4.830272 6.834323 27 C 2.830817 6.422422 8.537929 4.831084 5.597383 28 C 4.874679 8.670858 10.588098 3.508964 7.931418 29 C 4.214699 7.430436 9.559084 3.509566 6.889553 30 C 5.068984 8.501177 10.540393 2.590893 7.959985 31 C 6.463566 9.630144 11.671645 1.162515 9.276831 32 H 3.327913 4.961494 6.091370 10.934202 2.142662 33 H 2.978987 2.714866 4.163149 9.487411 2.157977 34 H 4.109230 3.301047 3.920445 11.163270 2.194828 35 H 2.788157 5.279799 7.136862 9.307971 2.828716 36 H 4.059188 5.513916 6.942278 11.057879 2.763193 37 H 3.261401 6.378951 7.961084 10.146805 3.500395 38 H 3.775477 1.887997 3.989364 9.693423 1.932912 39 H 5.261883 3.501917 4.825679 11.463830 2.704056 40 H 7.562711 6.181497 5.908939 15.038040 4.727950 41 H 7.562162 5.320716 5.762491 13.919896 4.711430 42 H 6.439580 3.226988 2.153281 12.924002 3.989978 43 H 3.357364 7.277161 8.705333 7.736920 5.833853 44 H 7.036801 2.103432 2.150810 11.746198 4.949952 45 H 4.101234 8.240451 9.946394 5.632595 7.128655 46 H 2.450706 5.671956 7.856330 5.651806 4.809798 47 H 5.841081 9.625056 11.473658 3.490774 8.912939 48 H 4.845814 7.562414 9.738259 3.491864 7.214435 11 12 13 14 15 11 C 0.000000 12 C 2.545657 0.000000 13 C 2.521450 2.529544 0.000000 14 C 1.529849 3.904705 3.048715 0.000000 15 C 1.504763 2.920497 3.872273 2.486156 0.000000 16 C 3.129462 3.124930 1.394571 3.750422 4.479396 17 C 3.585482 3.621511 1.396684 3.644880 4.923242 18 C 3.672477 4.471394 5.903926 4.276356 2.219241 19 C 4.413873 4.421772 2.449902 4.769190 5.817777 20 C 4.752959 4.791645 2.440941 4.681473 6.173506 21 C 4.900034 2.531541 3.607963 6.102738 5.449920 22 C 3.912897 4.601830 6.198820 4.753906 2.437825 23 C 5.064050 5.090035 2.796665 5.139950 6.525874 24 C 4.937214 5.594738 7.034624 5.328915 3.582392 25 C 5.629713 3.474006 4.253613 6.554219 6.122172 26 C 6.164872 6.740149 8.334479 6.595611 4.726509 27 C 5.218338 5.835377 7.036792 5.383232 4.120658 28 C 7.356163 7.866916 9.433852 7.672170 5.973698 29 C 6.579809 7.104232 8.304498 6.653705 5.505138 30 C 7.539204 8.030557 9.425500 7.701953 6.303892 31 C 8.913454 9.352260 10.722441 9.008347 7.714193 32 H 1.094582 2.801690 2.637951 2.150794 2.108243 33 H 2.785089 1.092995 3.465251 4.148623 2.572804 34 H 2.776945 1.089711 2.820469 4.237593 3.168636 35 H 2.163129 4.193004 3.516838 1.090868 2.739571 36 H 2.171118 4.230417 2.667457 1.093003 3.441298 37 H 2.163533 4.702283 3.992140 1.092969 2.720563 38 H 3.224797 2.407796 2.730339 3.797491 3.743116 39 H 3.789345 3.837333 2.128748 3.699730 4.954041 40 H 5.115132 5.115223 3.425996 5.526842 6.454050 41 H 5.645645 5.692804 3.426825 5.408529 7.035517 42 H 5.094954 2.872863 3.893833 6.376895 5.656232 43 H 4.948049 5.479853 7.204004 5.794915 3.498325 44 H 6.474530 4.456942 5.060364 7.269129 6.946890 45 H 6.349194 6.920559 8.608133 6.895012 4.854888 46 H 4.565611 5.224038 6.182870 4.631317 3.712446 47 H 8.295542 8.773944 10.421668 8.643818 6.870572 48 H 7.044990 7.530868 8.548506 6.989566 6.137472 16 17 18 19 20 16 C 0.000000 17 C 2.370850 0.000000 18 C 6.639599 6.809449 0.000000 19 C 1.384321 2.782554 7.996170 0.000000 20 C 2.757600 1.390726 8.142678 2.424564 0.000000 21 C 3.819538 4.229961 6.848589 4.574824 4.927023 22 C 6.670344 7.298350 1.372500 8.023711 8.566237 23 C 2.367882 2.385759 8.640980 1.386932 1.386083 24 C 7.910170 7.779256 1.469752 9.256370 9.144635 25 C 4.988127 4.310573 7.203969 5.672657 5.070375 26 C 9.130111 9.140805 2.508787 10.491062 10.503568 27 C 8.097069 7.545984 2.481196 9.391092 8.911689 28 C 10.322088 10.128076 3.777372 11.673958 11.502239 29 C 9.416788 8.708943 3.759813 10.692010 10.062533 30 C 10.455847 9.939936 4.269665 11.770552 11.307506 31 C 11.799507 11.153207 5.698025 13.098510 12.509618 32 H 2.712733 3.881899 4.307653 3.952475 4.845291 33 H 4.149912 4.481395 3.640450 5.479846 5.740360 34 H 2.903735 4.098579 4.846004 4.171947 5.093072 35 H 4.491129 3.844413 4.084319 5.504727 4.976484 36 H 3.264399 3.024539 5.342461 4.044253 3.842819 37 H 4.459571 4.650455 4.299545 5.418223 5.577400 38 H 4.030759 2.880385 4.916653 5.082717 4.205077 39 H 3.350359 1.084240 6.597290 3.866720 2.149900 40 H 2.152480 3.865996 8.648965 1.083494 3.410740 41 H 3.841773 2.165752 8.910674 3.400029 1.084270 42 H 3.721185 4.701413 7.158835 4.395661 5.265830 43 H 7.596748 8.339514 2.218371 8.940720 9.595995 44 H 5.882929 4.875165 7.883931 6.471410 5.546620 45 H 9.260536 9.539738 2.741386 10.625795 10.878458 46 H 7.324135 6.579546 2.667504 8.572803 7.933049 47 H 11.258729 11.161323 4.653503 12.619989 12.534855 48 H 9.749973 8.784081 4.628386 10.968587 10.102297 21 22 23 24 25 21 C 0.000000 22 C 6.916791 0.000000 23 C 5.056995 8.859724 0.000000 24 C 7.835383 2.537155 9.784952 0.000000 25 C 2.092237 7.633254 5.683314 7.880393 0.000000 26 C 8.909039 3.025506 11.092935 1.402491 9.020600 27 C 7.957808 3.773101 9.726805 1.402869 7.648291 28 C 9.937573 4.407541 12.189805 2.423440 9.831155 29 C 9.091471 4.954000 10.955493 2.424471 8.584013 30 C 10.024474 5.213889 12.132525 2.800112 9.636505 31 C 11.246257 6.618405 13.398084 4.228488 10.705310 32 H 4.940780 4.214129 4.847972 5.687083 6.031870 33 H 3.209572 3.820964 6.132484 4.677041 3.863460 34 H 2.650221 4.669341 5.096142 6.109343 4.138617 35 H 6.380977 4.857770 5.682450 4.886772 6.496033 36 H 6.111326 5.779142 4.265555 6.391271 6.563751 37 H 6.990338 4.634531 5.893019 5.360512 7.573733 38 H 3.627712 5.652626 5.120640 5.604405 3.085942 39 H 4.570096 7.274524 3.374049 7.395836 4.181582 40 H 5.123602 8.527258 2.162091 9.974425 6.452421 41 H 5.684726 9.438078 2.144090 9.813872 5.505519 42 H 1.081332 7.025674 5.110413 8.263953 3.152194 43 H 7.662241 1.080830 9.838052 2.945450 8.439934 44 H 3.137993 8.429622 6.294943 8.412861 1.081573 45 H 9.088620 2.729099 11.346487 2.163861 9.426719 46 H 7.321067 4.035793 8.812033 2.146198 6.912051 47 H 10.808465 5.068722 13.185410 3.407102 10.759168 48 H 9.393240 5.896230 11.098870 3.408598 8.659622 26 27 28 29 30 26 C 0.000000 27 C 2.415082 0.000000 28 C 1.384242 2.788737 0.000000 29 C 2.789433 1.384947 2.427203 0.000000 30 C 2.411041 2.410297 1.402578 1.401287 0.000000 31 C 3.716155 3.716741 2.451426 2.451907 1.428378 32 H 6.804588 6.140742 8.072169 7.518892 8.389308 33 H 5.765688 4.981035 6.869954 6.223933 7.071859 34 H 7.150577 6.549301 8.366769 7.857616 8.683967 35 H 6.213958 4.688466 7.156259 5.873759 7.014731 36 H 7.676671 6.367129 8.736611 7.605993 8.710346 37 H 6.504540 5.569771 7.605343 6.819157 7.747066 38 H 6.935770 5.246951 7.788009 6.323698 7.525690 39 H 8.784839 6.983985 9.663309 8.053078 9.342119 40 H 11.151683 10.217314 12.384190 11.546432 12.570076 41 H 11.196742 9.449533 12.120807 10.520173 11.817376 42 H 9.274452 8.543883 10.384225 9.735235 10.598400 43 H 2.917867 4.316935 4.251640 5.315715 5.292835 44 H 9.549299 8.027776 10.243869 8.836435 9.920698 45 H 1.085056 3.404558 2.131036 3.874387 3.388430 46 H 3.392872 1.084086 3.872723 2.147899 3.397494 47 H 2.146769 3.873547 1.084826 3.409542 2.158844 48 H 3.874451 2.148105 3.409735 1.085031 2.157522 31 32 33 34 35 31 C 0.000000 32 H 9.789390 0.000000 33 H 8.390831 3.222207 0.000000 34 H 10.044014 2.598532 1.779893 0.000000 35 H 8.257329 3.058014 4.274240 4.754716 0.000000 36 H 9.989749 2.499740 4.709896 4.512939 1.776715 37 H 9.057017 2.475267 4.851048 4.881796 1.774684 38 H 8.692430 4.033305 2.611826 3.455878 3.503823 39 H 10.486008 4.351614 4.505723 4.546577 3.580781 40 H 13.925282 4.465165 6.163295 4.662737 6.361190 41 H 12.954859 5.833863 6.590165 6.087479 5.554523 42 H 11.867168 4.903109 3.601521 2.551916 6.815139 43 H 6.626404 5.148446 4.658440 5.453409 5.914307 44 H 10.889158 6.964074 4.754848 5.190600 7.088100 45 H 4.580447 6.833907 5.958529 7.172182 6.673405 46 H 4.596797 5.573483 4.492773 6.031383 3.839628 47 H 2.673416 8.949656 7.756585 9.210113 8.173078 48 H 2.674271 8.050000 6.718931 8.376060 6.097228 36 37 38 39 40 36 H 0.000000 37 H 1.772797 0.000000 38 H 3.999965 4.831676 0.000000 39 H 3.233393 4.762061 2.369061 0.000000 40 H 4.827546 6.038960 6.066427 4.950116 0.000000 41 H 4.539150 6.305906 4.747967 2.502818 4.298544 42 H 6.362739 7.165519 4.461012 5.230281 4.729901 43 H 6.815665 5.595863 6.645329 8.333934 9.378792 44 H 7.253953 8.318268 3.612845 4.575317 7.287347 45 H 7.982150 6.707489 7.461224 9.295222 11.197935 46 H 5.541381 4.966943 4.334800 5.963458 9.450527 47 H 9.720112 8.514740 8.819002 10.722071 13.293153 48 H 7.856641 7.239530 6.411861 8.022681 11.880611 41 42 43 44 45 41 H 0.000000 42 H 6.114959 0.000000 43 H 10.485755 7.704737 0.000000 44 H 5.792029 4.169480 9.235610 0.000000 45 H 11.643823 9.334357 2.257801 10.039789 0.000000 46 H 8.425600 7.966374 4.786610 7.269608 4.296015 47 H 13.174573 11.210753 4.702108 11.177971 2.454728 48 H 10.454366 10.123657 6.337567 8.790724 4.959379 46 47 48 46 H 0.000000 47 H 4.957545 0.000000 48 H 2.482149 4.304777 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2718154 0.0628413 0.0597190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.6868661571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.010327 -0.010201 -0.011021 Rot= 0.999999 0.000815 0.000172 -0.000662 Ang= 0.12 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3370 2831. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2831 2487. Error on total polarization charges = 0.00971 SCF Done: E(RPBE1PBE) = -1793.74899872 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000077630 -0.000006942 -0.000299590 2 9 -0.000487481 0.000990164 -0.000196145 3 9 -0.000703246 -0.000142912 -0.000182227 4 8 0.000640858 -0.002371469 0.000169710 5 7 -0.000410122 0.000627560 -0.000009055 6 7 0.000769428 0.000418997 -0.000439670 7 7 -0.000214022 0.000024795 -0.000416477 8 7 -0.000870304 0.001421838 0.000142240 9 7 0.000138651 0.000016139 -0.000030267 10 6 -0.000113293 -0.000976518 -0.000264799 11 6 -0.000074714 0.000610719 0.000100481 12 6 0.000705810 -0.000651315 -0.000589155 13 6 -0.000158472 0.000231853 -0.000219921 14 6 0.000205380 0.000366207 0.000142675 15 6 -0.000367886 0.000001103 0.000417675 16 6 0.000230447 -0.000328938 0.000807497 17 6 0.000241816 0.000512452 0.000676489 18 6 -0.000220361 -0.000240593 -0.000471795 19 6 -0.000440916 -0.000024570 -0.000257490 20 6 -0.000516472 0.000014465 -0.000121538 21 6 0.000677031 0.000022277 -0.001255502 22 6 -0.000192270 0.000003854 0.000244994 23 6 0.001138998 0.000238103 0.000365990 24 6 -0.000327020 0.000069607 -0.000282456 25 6 -0.000541958 -0.001004487 0.001745393 26 6 -0.000115312 -0.000020843 0.000031345 27 6 -0.000149320 -0.000331295 0.000781694 28 6 0.000230007 0.000129466 -0.000288130 29 6 0.000290117 0.000139437 -0.000245399 30 6 -0.000041290 -0.000105993 0.000310289 31 6 -0.000100920 0.000030602 -0.000080253 32 1 0.000494074 -0.000014719 -0.000427110 33 1 0.000025953 0.000008276 0.000326513 34 1 -0.000436693 -0.000237976 0.000201770 35 1 0.000049826 -0.000090931 -0.000285519 36 1 0.000104497 -0.000039755 -0.000006323 37 1 0.000087543 -0.000017500 -0.000049487 38 1 0.000813305 0.001128090 0.000283735 39 1 -0.000331555 -0.000447675 -0.000332000 40 1 0.000062023 -0.000031914 -0.000013832 41 1 0.000114781 0.000003658 0.000047507 42 1 0.000004010 0.000148370 -0.000100831 43 1 -0.000171322 0.000020521 0.000032683 44 1 -0.000044997 -0.000131824 0.000141112 45 1 0.000048143 0.000044463 -0.000074262 46 1 -0.000033178 0.000042739 -0.000113163 47 1 -0.000059914 -0.000005802 -0.000023245 48 1 -0.000027290 -0.000041783 0.000105851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002371469 RMS 0.000465621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002010225 RMS 0.000481623 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= 4.36D-05 DEPred=-2.94D-04 R=-1.48D-01 Trust test=-1.48D-01 RLast= 2.67D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00217 0.00259 0.00377 0.00624 0.00719 Eigenvalues --- 0.01082 0.01168 0.01254 0.01390 0.01693 Eigenvalues --- 0.01697 0.01697 0.01697 0.01793 0.01796 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02181 0.02182 0.02182 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02269 0.02279 0.02285 0.02373 0.02406 Eigenvalues --- 0.02498 0.02543 0.02574 0.03715 0.04583 Eigenvalues --- 0.04833 0.05030 0.05433 0.05618 0.05691 Eigenvalues --- 0.05776 0.06466 0.06925 0.09243 0.12694 Eigenvalues --- 0.14622 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 0.16014 0.16885 Eigenvalues --- 0.16945 0.17847 0.18351 0.21577 0.22049 Eigenvalues --- 0.22361 0.22693 0.23328 0.23616 0.23784 Eigenvalues --- 0.23944 0.24074 0.24567 0.24664 0.24991 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26381 0.27533 0.28029 0.29190 Eigenvalues --- 0.29472 0.29845 0.32019 0.33330 0.34165 Eigenvalues --- 0.34431 0.34451 0.34456 0.34720 0.34825 Eigenvalues --- 0.35321 0.35398 0.35409 0.35435 0.35475 Eigenvalues --- 0.35510 0.35601 0.35808 0.35826 0.35864 Eigenvalues --- 0.35940 0.38824 0.40961 0.41656 0.42414 Eigenvalues --- 0.42840 0.43092 0.44650 0.45456 0.45478 Eigenvalues --- 0.46705 0.46741 0.47275 0.47547 0.47685 Eigenvalues --- 0.47786 0.48126 0.48241 0.48971 0.52063 Eigenvalues --- 0.52230 0.53745 0.55371 0.56697 0.58414 Eigenvalues --- 0.60957 0.65056 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.72773440D-04. DidBck=T Rises=T En-DIIS coefs: 0.48204 0.51796 Iteration 1 RMS(Cart)= 0.06188994 RMS(Int)= 0.00091652 Iteration 2 RMS(Cart)= 0.00172369 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30482 -0.00036 0.00134 -0.00300 -0.00166 3.30316 R2 3.23438 -0.00032 0.00151 -0.00325 -0.00173 3.23265 R3 2.55402 -0.00053 0.00158 -0.00335 -0.00178 2.55225 R4 2.52832 0.00074 -0.00188 0.00405 0.00217 2.53049 R5 2.65214 -0.00008 -0.00262 0.00477 0.00214 2.65428 R6 1.84458 0.00092 -0.00002 0.00084 0.00082 1.84540 R7 2.55106 -0.00056 -0.00140 0.00215 0.00075 2.55181 R8 2.73381 0.00155 -0.00057 0.00287 0.00230 2.73611 R9 2.53494 0.00021 0.00183 -0.00321 -0.00137 2.53356 R10 2.45168 0.00059 -0.00179 0.00371 0.00192 2.45360 R11 2.60147 -0.00035 -0.00148 0.00242 0.00094 2.60242 R12 2.49956 0.00043 0.00072 -0.00101 -0.00029 2.49926 R13 2.50000 -0.00017 -0.00293 0.00528 0.00235 2.50234 R14 2.55641 -0.00073 -0.00146 0.00207 0.00061 2.55702 R15 2.19684 0.00014 -0.00056 0.00108 0.00052 2.19736 R16 2.95159 -0.00082 -0.00123 0.00087 -0.00036 2.95124 R17 2.92194 0.00019 -0.00073 0.00166 0.00092 2.92286 R18 2.89791 0.00051 -0.00019 0.00115 0.00096 2.89887 R19 2.89100 0.00003 -0.00047 0.00091 0.00044 2.89144 R20 2.84359 -0.00036 -0.00114 0.00159 0.00045 2.84404 R21 2.06846 -0.00058 0.00081 -0.00227 -0.00146 2.06700 R22 2.06546 0.00008 0.00034 -0.00052 -0.00018 2.06528 R23 2.05925 0.00043 0.00058 -0.00052 0.00007 2.05932 R24 2.63536 0.00049 -0.00043 0.00130 0.00087 2.63623 R25 2.63935 -0.00003 -0.00068 0.00124 0.00056 2.63991 R26 2.06144 0.00020 -0.00006 0.00036 0.00030 2.06175 R27 2.06548 -0.00009 0.00010 -0.00031 -0.00020 2.06527 R28 2.06541 0.00003 0.00017 -0.00027 -0.00010 2.06531 R29 2.61599 0.00018 -0.00012 0.00041 0.00029 2.61627 R30 2.62809 0.00018 -0.00028 0.00068 0.00040 2.62849 R31 2.04892 -0.00015 0.00011 -0.00040 -0.00029 2.04863 R32 2.59365 0.00030 0.00012 0.00004 0.00016 2.59381 R33 2.77743 -0.00019 -0.00026 0.00025 -0.00001 2.77742 R34 2.62092 -0.00033 -0.00004 -0.00026 -0.00030 2.62062 R35 2.04751 -0.00004 -0.00021 0.00035 0.00013 2.04764 R36 2.61932 -0.00026 -0.00014 -0.00002 -0.00016 2.61916 R37 2.04897 -0.00008 -0.00021 0.00028 0.00007 2.04905 R38 2.04342 -0.00014 0.00007 -0.00031 -0.00024 2.04318 R39 2.04247 -0.00008 -0.00038 0.00060 0.00022 2.04269 R40 2.65032 0.00008 -0.00114 0.00220 0.00105 2.65138 R41 2.65104 -0.00052 -0.00150 0.00225 0.00075 2.65179 R42 2.04388 -0.00019 -0.00040 0.00050 0.00010 2.04398 R43 2.61584 0.00023 0.00022 -0.00020 0.00003 2.61587 R44 2.05046 -0.00008 0.00045 -0.00094 -0.00049 2.04997 R45 2.61717 0.00029 0.00043 -0.00053 -0.00010 2.61707 R46 2.04863 0.00009 0.00053 -0.00087 -0.00034 2.04829 R47 2.65049 -0.00027 -0.00117 0.00190 0.00073 2.65122 R48 2.05002 -0.00006 0.00007 -0.00020 -0.00013 2.04989 R49 2.64805 -0.00008 -0.00080 0.00140 0.00060 2.64865 R50 2.05041 -0.00012 -0.00003 -0.00010 -0.00013 2.05029 R51 2.69924 0.00009 0.00121 -0.00213 -0.00092 2.69832 A1 1.56330 -0.00005 -0.00154 0.00271 0.00116 1.56446 A2 1.87233 0.00060 0.00085 0.00013 0.00097 1.87330 A3 2.09505 0.00176 0.00027 0.00271 0.00298 2.09803 A4 1.91093 -0.00059 -0.00095 0.00067 -0.00029 1.91064 A5 2.27622 -0.00118 0.00060 -0.00324 -0.00264 2.27358 A6 1.95737 -0.00039 0.00071 -0.00193 -0.00123 1.95614 A7 1.79541 -0.00051 -0.00247 0.00359 0.00112 1.79653 A8 1.79541 -0.00148 -0.00350 0.00348 -0.00002 1.79539 A9 1.87933 -0.00200 -0.00303 -0.00097 -0.00400 1.87533 A10 1.90474 0.00126 0.00004 0.00321 0.00325 1.90799 A11 1.92830 0.00091 0.00245 0.00023 0.00269 1.93099 A12 1.91942 0.00026 0.00008 -0.00111 -0.00103 1.91839 A13 1.90393 0.00159 0.00062 0.00318 0.00380 1.90773 A14 1.92754 -0.00201 -0.00023 -0.00446 -0.00469 1.92286 A15 1.94088 0.00010 -0.00205 0.00359 0.00156 1.94244 A16 1.97083 -0.00030 -0.00282 0.00357 0.00076 1.97160 A17 1.85334 0.00023 0.00154 -0.00073 0.00081 1.85415 A18 1.92021 -0.00004 -0.00117 0.00106 -0.00009 1.92012 A19 1.90147 0.00000 0.00365 -0.00578 -0.00213 1.89934 A20 1.87359 0.00002 0.00130 -0.00242 -0.00112 1.87246 A21 1.94306 0.00176 0.00101 0.00200 0.00300 1.94605 A22 1.89070 0.00008 0.00256 -0.00036 0.00218 1.89288 A23 1.88145 -0.00117 -0.00103 -0.00412 -0.00515 1.87630 A24 1.89335 -0.00025 -0.00183 0.00572 0.00389 1.89723 A25 1.94730 -0.00064 -0.00159 -0.00096 -0.00254 1.94475 A26 1.90702 0.00023 0.00103 -0.00241 -0.00137 1.90565 A27 2.14891 -0.00041 0.00093 -0.00247 -0.00156 2.14734 A28 2.10460 0.00066 -0.00083 0.00273 0.00187 2.10648 A29 2.02964 -0.00025 -0.00009 -0.00017 -0.00027 2.02937 A30 1.92213 0.00030 -0.00322 0.00683 0.00361 1.92575 A31 1.93098 0.00004 0.00017 -0.00019 -0.00002 1.93095 A32 1.92053 -0.00001 0.00090 -0.00172 -0.00082 1.91970 A33 1.90050 -0.00016 0.00072 -0.00172 -0.00100 1.89950 A34 1.89735 -0.00015 0.00051 -0.00138 -0.00087 1.89648 A35 1.89168 -0.00003 0.00098 -0.00198 -0.00099 1.89069 A36 1.98144 0.00026 0.00072 -0.00083 -0.00011 1.98133 A37 2.11100 -0.00039 0.00042 -0.00152 -0.00109 2.10991 A38 2.19040 0.00013 -0.00104 0.00212 0.00108 2.19148 A39 2.08217 0.00014 0.00014 -0.00002 0.00011 2.08228 A40 2.04248 -0.00016 -0.00016 -0.00000 -0.00017 2.04230 A41 2.15852 0.00002 0.00003 0.00005 0.00008 2.15860 A42 2.13377 0.00008 -0.00020 0.00055 0.00035 2.13412 A43 2.05329 0.00043 -0.00206 0.00503 0.00297 2.05626 A44 2.09612 -0.00051 0.00225 -0.00559 -0.00334 2.09277 A45 2.00036 0.00012 -0.00048 0.00108 0.00061 2.00097 A46 2.07700 -0.00018 -0.00236 0.00403 0.00167 2.07867 A47 2.20582 0.00006 0.00283 -0.00511 -0.00228 2.20354 A48 2.04896 -0.00002 0.00060 -0.00116 -0.00057 2.04839 A49 2.11101 -0.00003 0.00038 -0.00078 -0.00040 2.11061 A50 2.12321 0.00005 -0.00098 0.00195 0.00097 2.12418 A51 2.06730 0.00002 0.00097 -0.00181 -0.00085 2.06645 A52 2.12250 -0.00011 0.00059 -0.00135 -0.00076 2.12174 A53 2.09338 0.00008 -0.00156 0.00316 0.00160 2.09499 A54 1.92454 0.00126 0.00288 -0.00284 0.00004 1.92458 A55 2.14411 -0.00051 -0.00065 0.00029 -0.00036 2.14375 A56 2.21452 -0.00075 -0.00223 0.00253 0.00030 2.21482 A57 1.92229 0.00006 0.00059 -0.00103 -0.00044 1.92184 A58 2.10849 -0.00018 0.00036 -0.00110 -0.00074 2.10775 A59 2.25239 0.00011 -0.00094 0.00213 0.00118 2.25357 A60 2.06965 -0.00008 0.00038 -0.00081 -0.00042 2.06923 A61 2.08538 -0.00007 0.00091 -0.00176 -0.00085 2.08453 A62 2.12816 0.00015 -0.00129 0.00257 0.00128 2.12943 A63 2.12422 0.00026 0.00246 -0.00408 -0.00161 2.12261 A64 2.08497 -0.00012 -0.00220 0.00386 0.00166 2.08663 A65 2.07400 -0.00014 -0.00026 0.00021 -0.00005 2.07395 A66 1.99845 0.00131 0.00404 -0.00491 -0.00087 1.99759 A67 2.12472 -0.00063 -0.00146 0.00150 0.00004 2.12476 A68 2.16000 -0.00069 -0.00258 0.00341 0.00082 2.16082 A69 2.10890 0.00007 0.00027 -0.00035 -0.00008 2.10882 A70 2.10055 0.00001 -0.00084 0.00162 0.00078 2.10132 A71 2.07371 -0.00009 0.00056 -0.00125 -0.00069 2.07301 A72 2.10903 0.00012 -0.00084 0.00176 0.00093 2.10996 A73 2.07253 0.00003 -0.00216 0.00412 0.00196 2.07450 A74 2.10162 -0.00015 0.00300 -0.00589 -0.00289 2.09873 A75 2.09091 0.00000 0.00106 -0.00195 -0.00089 2.09002 A76 2.09978 -0.00002 0.00146 -0.00274 -0.00129 2.09849 A77 2.09249 0.00002 -0.00252 0.00469 0.00217 2.09466 A78 2.09057 0.00002 0.00208 -0.00381 -0.00174 2.08883 A79 2.10066 -0.00003 0.00035 -0.00072 -0.00037 2.10028 A80 2.09195 0.00002 -0.00242 0.00454 0.00211 2.09406 A81 2.09295 -0.00008 -0.00232 0.00414 0.00183 2.09478 A82 2.09399 0.00010 0.00070 -0.00111 -0.00041 2.09358 A83 2.09625 -0.00003 0.00161 -0.00304 -0.00142 2.09482 A84 3.14212 -0.00009 -0.00095 -0.00049 -0.00144 3.14069 A85 3.14078 0.00003 0.00019 0.00046 0.00066 3.14143 D1 0.00588 0.00004 0.00023 0.00074 0.00097 0.00685 D2 3.12079 0.00004 0.00525 -0.00839 -0.00315 3.11764 D3 -0.00285 -0.00008 -0.00114 0.00008 -0.00107 -0.00391 D4 3.13255 -0.00005 -0.00072 0.00017 -0.00055 3.13199 D5 -2.80375 0.00106 0.01352 -0.00644 0.00709 -2.79667 D6 -0.72079 0.00093 0.01190 -0.00653 0.00536 -0.71543 D7 1.40178 -0.00017 0.01320 -0.00984 0.00337 1.40515 D8 3.09707 0.00007 0.00076 0.00078 0.00155 3.09862 D9 -0.00164 0.00014 0.00267 -0.00228 0.00040 -0.00125 D10 -1.00536 -0.00029 -0.00008 0.00045 0.00036 -1.00500 D11 1.07504 0.00052 -0.00010 0.00845 0.00835 1.08339 D12 3.13670 0.00019 0.00194 0.00315 0.00509 -3.14140 D13 2.08313 -0.00032 -0.00249 0.00439 0.00190 2.08503 D14 -2.11965 0.00048 -0.00250 0.01239 0.00989 -2.10976 D15 -0.05799 0.00015 -0.00046 0.00709 0.00663 -0.05136 D16 -0.00345 -0.00018 -0.00285 0.00177 -0.00107 -0.00453 D17 -3.13942 0.00000 -0.00310 0.00542 0.00232 -3.13710 D18 -3.09629 -0.00021 -0.00067 -0.00192 -0.00258 -3.09886 D19 0.05093 -0.00002 -0.00092 0.00173 0.00082 0.05174 D20 -0.00714 0.00001 0.00075 -0.00133 -0.00057 -0.00771 D21 -3.12063 0.00002 -0.00455 0.00836 0.00381 -3.11682 D22 0.00496 -0.00008 -0.00170 0.00142 -0.00028 0.00468 D23 -3.13320 -0.00001 0.00026 -0.00045 -0.00018 -3.13338 D24 0.00630 -0.00005 -0.00172 0.00212 0.00040 0.00670 D25 -3.14157 -0.00003 -0.00152 0.00225 0.00074 -3.14084 D26 0.00680 0.00013 0.00164 -0.00041 0.00123 0.00802 D27 -3.14071 -0.00006 0.00191 -0.00426 -0.00234 3.14014 D28 -0.00833 -0.00005 0.00010 -0.00111 -0.00102 -0.00934 D29 3.13969 -0.00007 -0.00011 -0.00124 -0.00136 3.13834 D30 -0.94271 0.00012 0.02759 -0.02972 -0.00213 -0.94484 D31 1.22577 -0.00008 0.02238 -0.02283 -0.00046 1.22532 D32 -3.00877 -0.00007 0.02338 -0.02429 -0.00090 -3.00967 D33 -3.01630 -0.00036 0.02928 -0.03239 -0.00311 -3.01941 D34 -0.84781 -0.00056 0.02407 -0.02550 -0.00144 -0.84925 D35 1.20083 -0.00055 0.02507 -0.02695 -0.00188 1.19895 D36 1.15045 0.00095 0.02911 -0.02821 0.00091 1.15136 D37 -2.96425 0.00075 0.02390 -0.02132 0.00258 -2.96167 D38 -0.91561 0.00075 0.02491 -0.02277 0.00214 -0.91347 D39 1.12866 0.00173 0.02514 0.03365 0.05880 1.18746 D40 -0.95017 0.00073 0.02255 0.02927 0.05181 -0.89836 D41 -3.05174 0.00101 0.02344 0.02911 0.05255 -2.99919 D42 -3.09660 0.00020 0.02154 0.03373 0.05527 -3.04133 D43 1.10775 -0.00080 0.01894 0.02935 0.04828 1.15604 D44 -0.99382 -0.00052 0.01983 0.02919 0.04902 -0.94479 D45 -0.99437 0.00106 0.02222 0.03411 0.05634 -0.93803 D46 -3.07320 0.00006 0.01962 0.02974 0.04935 -3.02385 D47 1.10842 0.00034 0.02052 0.02957 0.05009 1.15851 D48 -3.14038 0.00026 0.03513 0.02481 0.05995 -3.08044 D49 0.01103 -0.00007 0.03506 0.01461 0.04967 0.06070 D50 1.08014 0.00120 0.03700 0.02392 0.06091 1.14105 D51 -2.05163 0.00087 0.03692 0.01372 0.05064 -2.00100 D52 -1.03135 0.00111 0.03664 0.02605 0.06269 -0.96865 D53 2.12007 0.00078 0.03657 0.01585 0.05242 2.17248 D54 1.13108 -0.00025 -0.00511 0.00418 -0.00092 1.13015 D55 -0.97086 -0.00027 -0.00403 0.00201 -0.00202 -0.97289 D56 -3.06076 -0.00025 -0.00594 0.00569 -0.00025 -3.06101 D57 -1.06579 0.00009 0.00086 -0.00386 -0.00299 -1.06878 D58 3.11546 0.00007 0.00195 -0.00604 -0.00409 3.11137 D59 1.02556 0.00009 0.00003 -0.00235 -0.00232 1.02324 D60 -3.11527 0.00009 -0.00220 0.00187 -0.00033 -3.11560 D61 1.06597 0.00007 -0.00112 -0.00031 -0.00143 1.06454 D62 -1.02393 0.00009 -0.00303 0.00337 0.00034 -1.02358 D63 1.93523 0.00006 -0.00039 0.00046 0.00007 1.93529 D64 -1.23641 0.00005 0.00528 -0.00989 -0.00460 -1.24101 D65 -2.16819 -0.00006 -0.00601 0.00863 0.00261 -2.16558 D66 0.94336 -0.00006 -0.00034 -0.00171 -0.00206 0.94130 D67 -0.10146 -0.00007 -0.00151 0.00087 -0.00064 -0.10210 D68 3.01009 -0.00007 0.00416 -0.00947 -0.00531 3.00478 D69 -0.00257 0.00041 0.00369 -0.00060 0.00310 0.00053 D70 -3.13844 -0.00015 0.00059 -0.00593 -0.00533 3.13942 D71 3.12959 0.00074 0.00376 0.00921 0.01297 -3.14063 D72 -0.00627 0.00017 0.00066 0.00388 0.00454 -0.00173 D73 3.13786 0.00011 -0.00082 0.00549 0.00467 -3.14065 D74 0.00078 0.00038 0.00168 0.00670 0.00840 0.00918 D75 0.00544 -0.00020 -0.00090 -0.00402 -0.00493 0.00052 D76 -3.13164 0.00007 0.00160 -0.00281 -0.00120 -3.13284 D77 -3.13324 -0.00059 -0.00321 -0.00626 -0.00947 3.14047 D78 0.00752 -0.00048 -0.00261 -0.00491 -0.00752 0.00000 D79 0.00274 -0.00004 -0.00018 -0.00104 -0.00122 0.00152 D80 -3.13968 0.00008 0.00043 0.00031 0.00073 -3.13895 D81 -0.00125 0.00009 0.00067 0.00139 0.00206 0.00082 D82 3.14065 0.00013 0.00056 0.00213 0.00269 -3.13985 D83 3.13573 -0.00019 -0.00192 0.00018 -0.00172 3.13400 D84 -0.00557 -0.00015 -0.00202 0.00092 -0.00110 -0.00666 D85 -0.00044 0.00011 0.00184 -0.00085 0.00100 0.00055 D86 -3.13518 0.00007 0.00137 -0.00093 0.00044 -3.13474 D87 3.13742 0.00003 -0.00032 0.00121 0.00090 3.13831 D88 0.00268 -0.00000 -0.00079 0.00113 0.00034 0.00302 D89 -3.02507 -0.00007 0.00027 -0.00265 -0.00238 -3.02745 D90 0.11737 -0.00008 0.00053 -0.00334 -0.00280 0.11456 D91 0.12040 0.00001 0.00250 -0.00478 -0.00228 0.11813 D92 -3.02035 -0.00000 0.00277 -0.00547 -0.00270 -3.02305 D93 -3.14130 -0.00001 -0.00036 0.00058 0.00022 -3.14108 D94 0.00191 -0.00008 -0.00010 -0.00187 -0.00197 -0.00006 D95 0.00113 -0.00012 -0.00097 -0.00078 -0.00175 -0.00063 D96 -3.13885 -0.00020 -0.00071 -0.00323 -0.00393 3.14040 D97 3.14061 -0.00002 0.00013 -0.00077 -0.00064 3.13996 D98 -0.00262 0.00006 -0.00014 0.00170 0.00156 -0.00106 D99 -0.00128 -0.00006 0.00023 -0.00150 -0.00126 -0.00254 D100 3.13868 0.00002 -0.00003 0.00097 0.00094 3.13962 D101 -3.13531 -0.00001 0.00051 -0.00119 -0.00068 -3.13599 D102 0.01485 -0.00001 0.00135 -0.00276 -0.00140 0.01345 D103 0.00545 -0.00000 0.00025 -0.00050 -0.00026 0.00519 D104 -3.12758 -0.00000 0.00109 -0.00207 -0.00098 -3.12856 D105 3.13653 0.00001 -0.00073 0.00157 0.00084 3.13737 D106 -0.00310 0.00001 -0.00079 0.00165 0.00087 -0.00224 D107 -0.00425 0.00000 -0.00048 0.00091 0.00043 -0.00382 D108 3.13931 0.00000 -0.00053 0.00099 0.00046 3.13976 D109 -0.00292 0.00000 0.00016 -0.00027 -0.00011 -0.00303 D110 -3.14038 0.00000 0.00038 -0.00062 -0.00024 -3.14063 D111 3.13024 0.00000 -0.00068 0.00129 0.00061 3.13085 D112 -0.00723 0.00001 -0.00046 0.00094 0.00048 -0.00675 D113 0.00054 0.00000 0.00030 -0.00053 -0.00023 0.00031 D114 -3.13944 -0.00001 -0.00000 -0.00011 -0.00011 -3.13954 D115 3.14014 0.00000 0.00035 -0.00060 -0.00026 3.13988 D116 0.00016 -0.00000 0.00005 -0.00018 -0.00013 0.00003 D117 -0.00088 0.00000 -0.00034 0.00065 0.00031 -0.00057 D118 -3.14104 0.00001 0.00002 0.00018 0.00020 -3.14084 D119 3.13660 -0.00000 -0.00054 0.00098 0.00043 3.13703 D120 -0.00356 0.00001 -0.00019 0.00051 0.00032 -0.00323 D121 0.00206 -0.00000 0.00011 -0.00025 -0.00014 0.00192 D122 -3.14097 -0.00001 -0.00025 0.00022 -0.00003 -3.14100 D123 -3.14114 0.00000 0.00041 -0.00068 -0.00027 -3.14141 D124 -0.00098 -0.00001 0.00005 -0.00021 -0.00016 -0.00114 Item Value Threshold Converged? Maximum Force 0.002010 0.000002 NO RMS Force 0.000482 0.000001 NO Maximum Displacement 0.412139 0.000006 NO RMS Displacement 0.062081 0.000004 NO Predicted change in Energy=-2.988705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.773143 -1.679363 2.587165 2 9 0 -3.586047 -1.070687 1.734538 3 9 0 -6.975435 -1.098284 -1.485741 4 8 0 -0.844358 0.293912 -1.236984 5 7 0 -2.166053 2.038577 0.739720 6 7 0 1.557012 -1.015353 0.242519 7 7 0 -1.862438 2.757874 -0.362052 8 7 0 -3.588053 3.699579 0.732069 9 7 0 8.659067 0.907364 -1.701647 10 6 0 -1.546242 -0.197507 -0.124003 11 6 0 -0.879835 -1.547525 0.291143 12 6 0 -1.442655 0.819937 1.036339 13 6 0 -3.017590 -0.446458 -0.479477 14 6 0 -0.810122 -2.518821 -0.889060 15 6 0 0.488539 -1.366838 0.891085 16 6 0 -3.964656 -0.868047 0.454035 17 6 0 -3.478065 -0.255381 -1.784471 18 6 0 2.664830 -0.964250 1.058999 19 6 0 -5.295918 -1.094302 0.148561 20 6 0 -4.804756 -0.470147 -2.142909 21 6 0 -3.197237 2.611173 1.377124 22 6 0 2.425628 -1.294279 2.369668 23 6 0 -5.692866 -0.887116 -1.163935 24 6 0 3.959167 -0.571774 0.483840 25 6 0 -2.745993 3.741336 -0.326285 26 6 0 5.144826 -0.631719 1.231613 27 6 0 4.019086 -0.124551 -0.844902 28 6 0 6.354176 -0.251757 0.675496 29 6 0 5.223072 0.256826 -1.413152 30 6 0 6.399285 0.195988 -0.653337 31 6 0 7.644537 0.588118 -1.231652 32 1 0 -1.520014 -1.979016 1.066001 33 1 0 -0.390050 1.070993 1.189389 34 1 0 -1.851738 0.412648 1.960631 35 1 0 -0.155187 -2.123764 -1.667093 36 1 0 -1.804067 -2.681217 -1.313465 37 1 0 -0.416567 -3.482788 -0.556879 38 1 0 -1.033588 1.249775 -1.301418 39 1 0 -2.761091 0.064205 -2.532176 40 1 0 -5.994663 -1.419301 0.910298 41 1 0 -5.149449 -0.319772 -3.159914 42 1 0 -3.615054 2.213258 2.291507 43 1 0 3.114924 -1.326005 3.201718 44 1 0 -2.773234 4.509722 -1.087044 45 1 0 5.129702 -0.984981 2.257166 46 1 0 3.103684 -0.079670 -1.423588 47 1 0 7.265197 -0.302818 1.262119 48 1 0 5.258745 0.603023 -2.440782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.483302 0.000000 3 F 8.773066 4.675352 0.000000 4 O 4.597199 4.267193 6.292074 0.000000 5 N 5.086748 3.559995 6.158143 2.949254 0.000000 6 N 2.559830 5.355393 8.706113 3.109610 4.840962 7 N 5.944178 4.693016 6.501951 2.805906 1.350361 8 N 7.168991 4.874462 6.277940 4.796208 2.186566 9 N 9.341995 12.871009 15.764102 9.534533 11.154513 10 C 3.863403 2.894378 5.669380 1.404585 2.475935 11 C 2.832214 3.103925 6.365177 2.393182 3.836106 12 C 3.682571 2.942120 6.375901 2.408871 1.447885 13 C 5.029315 2.369529 4.135454 2.417623 2.896024 14 C 3.910954 4.084865 6.354922 2.834376 5.026067 15 C 1.747959 4.171495 7.837878 3.010544 4.320489 16 C 5.258823 1.350591 3.588946 3.734428 3.430022 17 C 6.261925 3.613836 3.609892 2.745520 3.654472 18 C 2.534790 6.288175 9.971378 4.378231 5.697047 19 C 6.566779 2.332282 2.343446 4.864489 4.467712 20 C 7.412743 4.108588 2.353353 4.133913 4.643921 21 C 5.969658 3.719544 6.019207 4.211805 1.340704 22 C 1.710644 6.049266 10.162804 5.120849 5.903236 23 C 7.517160 3.587971 1.339079 4.990811 4.962056 24 C 3.975108 7.664425 11.123038 5.175374 6.663162 25 C 7.089181 5.301721 6.531036 4.041079 2.090953 26 C 4.695390 8.756356 12.429900 6.543782 7.798807 27 C 4.973195 8.086206 11.056144 4.897135 6.741373 28 C 6.069635 10.029968 13.530192 7.468214 8.822928 29 C 6.289136 9.448324 12.273759 6.070100 7.899916 30 C 6.758052 10.344722 13.462956 7.267778 8.871345 31 C 8.181741 11.733538 14.719106 8.493993 10.111272 32 H 2.768086 2.353826 6.086765 3.305519 4.082265 33 H 3.297159 3.885663 7.431647 2.587961 2.071861 34 H 3.414536 2.293301 6.357096 3.354647 2.057441 35 H 4.376986 4.944782 6.899296 2.550511 5.211662 36 H 4.781280 3.880668 5.410952 3.127025 5.159754 37 H 3.814809 4.595044 7.040412 3.861219 5.935263 38 H 5.192803 4.595282 6.391627 0.976542 2.463927 39 H 6.460534 4.491479 4.495231 2.324684 3.867496 40 H 6.977300 2.569501 2.608825 5.837085 5.161808 41 H 8.363881 5.192664 2.596759 4.754795 5.446981 42 H 5.873346 3.330968 6.043680 4.879641 2.130295 43 H 2.446727 6.864460 11.128319 6.164586 6.728341 44 H 8.023801 6.305787 7.019058 4.638546 3.132458 45 H 4.423875 8.731825 12.671091 7.038042 8.041927 46 H 4.906789 7.463804 10.130650 3.970065 6.077582 47 H 6.767377 10.888632 14.525120 8.506849 9.731573 48 H 7.114083 9.922951 12.388774 6.228366 8.203905 6 7 8 9 10 6 N 0.000000 7 N 5.127902 0.000000 8 N 6.995851 2.249813 0.000000 9 N 7.610244 10.766660 12.794976 0.000000 10 C 3.230077 2.981766 4.482090 10.385472 0.000000 11 C 2.494754 4.464150 5.921230 10.049296 1.561728 12 C 3.605058 2.426379 3.603838 10.466566 1.546711 13 C 4.666037 3.408212 4.356937 11.818243 1.534015 14 C 3.023940 5.406350 7.000961 10.102702 2.552583 15 C 1.298389 4.910264 6.504804 8.868584 2.556965 16 C 5.527681 4.269968 4.591552 12.928938 2.575360 17 C 5.480716 3.703139 4.689007 12.192983 2.548028 18 C 1.377140 6.030734 7.807479 6.859664 4.440779 19 C 6.854028 5.185438 5.122361 14.218704 3.865048 20 C 6.816128 4.716864 5.208885 13.541299 3.842945 21 C 6.086205 2.197258 1.324183 12.367447 3.587178 22 C 2.314532 6.501519 7.986533 7.763930 4.816332 23 C 7.386155 5.348005 5.390997 14.473676 4.330302 24 C 2.454658 6.759673 8.675633 5.390108 5.551493 25 C 6.439369 1.322553 1.353116 11.832093 4.122475 26 C 3.741376 7.945493 9.760782 4.829356 6.840806 27 C 2.835105 6.567636 8.659064 4.829936 5.612299 28 C 4.876816 8.811761 10.698793 3.508118 7.940954 29 C 4.218967 7.587128 9.700023 3.508916 6.905935 30 C 5.071244 8.654720 10.674335 2.590680 7.972856 31 C 6.465466 9.790128 11.819833 1.162792 9.290560 32 H 3.327891 4.959307 6.052664 10.936396 2.142563 33 H 3.006734 2.724053 4.164833 9.501126 2.161220 34 H 4.075619 3.300766 3.915108 11.141546 2.193471 35 H 2.794068 5.333688 7.172996 9.320944 2.833130 36 H 4.061163 5.521984 6.934074 11.068233 2.765883 37 H 3.259186 6.408929 7.956514 10.146481 3.500946 38 H 3.771704 1.960553 4.081900 9.706956 1.934876 39 H 5.245035 3.573916 4.955312 11.481320 2.709917 40 H 7.591896 6.011901 5.659193 15.065438 4.727685 41 H 7.552284 5.301356 5.808673 13.939423 4.713258 42 H 6.432150 3.226398 2.154466 12.973230 3.990797 43 H 3.358639 7.358849 8.734161 7.731006 5.836129 44 H 7.144594 2.103363 2.151612 12.002177 4.958928 45 H 4.101688 8.352203 10.013504 5.631127 7.131501 46 H 2.458375 5.817292 7.981787 5.649233 4.829557 47 H 5.842146 9.763170 11.579861 3.491607 8.920420 48 H 4.849956 7.725008 9.895529 3.493012 7.232991 11 12 13 14 15 11 C 0.000000 12 C 2.544987 0.000000 13 C 2.525114 2.526237 0.000000 14 C 1.530083 3.905709 3.055382 0.000000 15 C 1.505000 2.921060 3.875368 2.486463 0.000000 16 C 3.162965 3.090123 1.395033 3.805265 4.502305 17 C 3.567718 3.640903 1.396982 3.611488 4.912014 18 C 3.673481 4.478311 5.909731 4.276321 2.219576 19 C 4.441568 4.393187 2.450492 4.819572 5.838283 20 C 4.742400 4.803712 2.441625 4.661148 6.166696 21 C 4.883080 2.530458 3.581668 6.095141 5.444791 22 C 3.912862 4.605571 6.202019 4.752777 2.437988 23 C 5.071357 5.081292 2.796385 5.155503 6.531693 24 C 4.940158 5.605515 7.044063 5.331225 3.583746 25 C 5.642323 3.477068 4.199387 6.576768 6.167465 26 C 6.166014 6.748359 8.341893 6.596955 4.726243 27 C 5.226364 5.853353 7.053508 5.390337 4.125735 28 C 7.359189 7.878408 9.444674 7.675583 5.974578 29 C 6.588306 7.123834 8.323152 6.661705 5.510136 30 C 7.544367 8.046138 9.440365 7.707224 6.305917 31 C 8.918789 9.368809 10.738578 9.013972 7.715968 32 H 1.093810 2.800179 2.641964 2.148860 2.107046 33 H 2.811294 1.092900 3.462909 4.169313 2.608433 34 H 2.752102 1.089747 2.837499 4.218911 3.128481 35 H 2.166069 4.198987 3.523796 1.091029 2.744375 36 H 2.171227 4.232054 2.676252 1.092895 3.441464 37 H 2.163100 4.701558 3.998826 1.092915 2.719018 38 H 3.222542 2.411888 2.736614 3.797668 3.737726 39 H 3.756052 3.878621 2.130761 3.630170 4.932210 40 H 5.153761 5.074529 3.426493 5.596972 6.483442 41 H 5.625546 5.713824 3.427188 5.368645 7.020957 42 H 5.062250 2.869862 3.887082 6.354229 5.622966 43 H 4.947587 5.483198 7.206422 5.793381 3.498370 44 H 6.494198 4.460236 4.999257 7.300234 7.006148 45 H 6.347932 6.924162 8.611480 6.894412 4.853080 46 H 4.578572 5.246878 6.204504 4.642527 3.722028 47 H 8.296605 8.782838 10.430221 8.645752 6.869710 48 H 7.054817 7.552893 8.570056 6.998921 6.143009 16 17 18 19 20 16 C 0.000000 17 C 2.371295 0.000000 18 C 6.657727 6.806099 0.000000 19 C 1.384472 2.782982 8.013695 0.000000 20 C 2.758298 1.390938 8.141933 2.425210 0.000000 21 C 3.680489 4.276878 6.873767 4.432197 4.946644 22 C 6.684837 7.293132 1.372584 8.037137 8.562768 23 C 2.367467 2.385267 8.648611 1.386773 1.385999 24 C 7.929416 7.781887 1.469746 9.275885 9.149671 25 C 4.831196 4.316941 7.303325 5.487348 5.027446 26 C 9.145662 9.142902 2.508137 10.506955 10.507506 27 C 8.122818 7.556930 2.482729 9.417891 8.925494 28 C 10.339592 10.135306 3.777035 11.692400 11.511423 29 C 9.442779 8.724106 3.761271 10.719778 10.080593 30 C 10.477105 9.952148 4.269005 11.793458 11.322239 31 C 11.820969 11.168231 5.696877 13.122152 12.527378 32 H 2.754094 3.863946 4.306126 3.985206 4.833562 33 H 4.132606 4.487645 3.673079 5.462542 5.741860 34 H 2.893862 4.137269 4.807096 4.173352 5.132123 35 H 4.537407 3.813942 4.090055 5.548288 4.957756 36 H 3.328631 2.984761 5.342996 4.104734 3.818500 37 H 4.521919 4.614750 4.295243 5.478190 5.554071 38 H 4.019695 2.911066 4.914445 5.075883 4.229414 39 H 3.351883 1.084089 6.587480 3.867019 2.147935 40 H 2.152436 3.866491 8.672716 1.083564 3.411574 41 H 3.842521 2.165528 8.903793 3.401082 1.084308 42 H 3.604576 4.767237 7.145109 4.284562 5.317903 43 H 7.607887 8.335216 2.219165 8.950849 9.592646 44 H 5.719687 4.867176 8.008896 6.268631 5.480970 45 H 9.272125 9.537338 2.740735 10.637279 10.877461 46 H 7.355844 6.593977 2.671762 8.605489 7.950680 47 H 11.273069 11.166990 4.652110 12.635192 12.542168 48 H 9.778300 8.803378 4.629602 10.999387 10.124943 21 22 23 24 25 21 C 0.000000 22 C 6.917680 0.000000 23 C 4.992312 8.863525 0.000000 24 C 7.883097 2.535764 9.796752 0.000000 25 C 2.093440 7.705273 5.550521 8.013638 0.000000 26 C 8.951398 3.021290 11.102227 1.403048 9.155090 27 C 8.030996 3.773702 9.747067 1.403265 7.808991 28 C 9.995906 4.403472 12.203213 2.423883 9.988064 29 C 9.177701 4.953922 10.978544 2.425410 8.765220 30 C 10.101936 5.210509 12.151294 2.799430 9.813896 31 C 11.333248 6.614373 13.418913 4.227317 10.896127 32 H 4.896908 4.211472 4.855673 5.686885 6.013644 33 H 3.207444 3.862073 6.123087 4.702358 3.870203 34 H 2.642794 4.623501 5.119235 6.075904 4.136404 35 H 6.398512 4.862519 5.696346 4.895212 6.550529 36 H 6.098326 5.777490 4.285314 6.394914 6.565892 37 H 6.972005 4.629506 5.911461 5.357626 7.593903 38 H 3.702617 5.649359 5.127775 5.606495 3.176648 39 H 4.686139 7.264682 3.372299 7.393422 4.288062 40 H 4.928310 8.546735 2.162578 9.998945 6.222151 41 H 5.743369 9.429089 2.145021 9.813630 5.504421 42 H 1.081204 6.985611 5.086227 8.269999 3.153272 43 H 7.659888 1.080946 9.840159 2.944227 8.513231 44 H 3.139489 8.524286 6.136451 8.579889 1.081626 45 H 9.112886 2.724030 11.350837 2.164620 9.541429 46 H 7.401772 4.040275 8.837346 2.147626 7.072686 47 H 10.861266 5.062716 13.196157 3.407036 10.913393 48 H 9.492771 5.896332 11.126035 3.409174 8.854148 26 27 28 29 30 26 C 0.000000 27 C 2.415869 0.000000 28 C 1.384256 2.789343 0.000000 29 C 2.791132 1.384896 2.429095 0.000000 30 C 2.410768 2.409313 1.402964 1.401605 0.000000 31 C 3.715405 3.715019 2.451047 2.450753 1.427889 32 H 6.801671 6.145911 8.070860 7.524254 8.390594 33 H 5.791016 5.000815 6.891904 6.240451 7.089171 34 H 7.111545 6.528872 8.332468 7.839619 8.657895 35 H 6.222446 4.700788 7.166864 5.887050 7.026383 36 H 7.678866 6.376928 8.741577 7.617265 8.718318 37 H 6.500492 5.570973 7.602715 6.820810 7.745873 38 H 6.937511 5.256110 7.793705 6.335947 7.535123 39 H 8.783732 6.989516 9.668355 8.064501 9.352000 40 H 11.171917 10.248525 12.406132 11.577797 12.596192 41 H 11.196201 9.458299 12.126350 10.534364 11.828871 42 H 9.271072 8.578025 10.395833 9.780828 10.631485 43 H 2.912705 4.316959 4.246006 5.314759 5.288189 44 H 9.721433 8.226223 10.444513 9.062802 10.145517 45 H 1.084796 3.405383 2.130408 3.875827 3.387855 46 H 3.394276 1.083906 3.873172 2.145960 3.395624 47 H 2.145945 3.874087 1.084755 3.411825 2.160459 48 H 3.876087 2.147779 3.412009 1.084965 2.159043 31 32 33 34 35 31 C 0.000000 32 H 9.790729 0.000000 33 H 8.405307 3.254935 0.000000 34 H 10.020014 2.574968 1.778978 0.000000 35 H 8.269196 3.058351 4.291984 4.740470 0.000000 36 H 9.998568 2.497125 4.726818 4.504884 1.776123 37 H 9.055882 2.472380 4.877200 4.855100 1.774217 38 H 8.703591 4.033160 2.578803 3.465706 3.505149 39 H 10.499664 4.319943 4.526092 4.597136 3.510885 40 H 13.951539 4.512207 6.139311 4.650061 6.421736 41 H 12.970294 5.812422 6.595646 6.134437 5.515936 42 H 11.909329 4.844195 3.594452 2.541842 6.815494 43 H 6.620878 5.144935 4.698926 5.406564 5.919068 44 H 11.132378 6.950532 4.763043 5.188786 7.154982 45 H 4.579398 6.828301 5.986220 7.126135 6.680321 46 H 4.593705 5.584277 4.511968 6.020923 3.854589 47 H 2.675175 8.945839 7.777883 9.171604 8.182801 48 H 2.674737 8.057049 6.730975 8.364667 6.111025 36 37 38 39 40 36 H 0.000000 37 H 1.772031 0.000000 38 H 4.005806 4.830342 0.000000 39 H 3.152538 4.688257 2.429940 0.000000 40 H 4.909037 6.125825 6.052100 4.950495 0.000000 41 H 4.491923 6.259443 4.780982 2.499149 4.299997 42 H 6.342822 7.126610 4.527845 5.349356 4.556946 43 H 6.813219 5.590187 6.642517 8.326931 9.393821 44 H 7.259488 8.349562 3.701295 4.674525 7.037065 45 H 7.981465 6.702163 7.459477 9.289952 11.214017 46 H 5.555736 4.972381 4.347340 5.970365 9.487968 47 H 9.723270 8.510610 8.823384 10.726502 13.311431 48 H 7.870222 7.242383 6.427277 8.038436 11.914643 41 42 43 44 45 41 H 0.000000 42 H 6.203918 0.000000 43 H 10.477725 7.658164 0.000000 44 H 5.767772 4.170973 9.333788 0.000000 45 H 11.638221 9.311320 2.251179 10.189794 0.000000 46 H 8.437220 8.012546 4.790296 7.464178 4.297940 47 H 13.178699 11.214729 4.694010 11.377575 2.452714 48 H 10.473739 10.184878 6.336792 9.033693 4.960759 46 47 48 46 H 0.000000 47 H 4.957924 0.000000 48 H 2.478920 4.307885 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2761509 0.0621918 0.0595191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.4447208520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.004427 0.010324 0.002535 Rot= 1.000000 -0.000433 0.000008 0.000617 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3231 500. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2347 2240. Error on total polarization charges = 0.00971 SCF Done: E(RPBE1PBE) = -1793.74913093 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000428342 -0.000017785 0.000050624 2 9 0.000079100 -0.000311475 0.000130159 3 9 0.000081374 -0.000040103 0.000064130 4 8 -0.000006106 0.000894163 0.000387659 5 7 0.000727497 0.000989345 -0.001216474 6 7 0.000387779 0.000204179 0.000268474 7 7 0.001364733 -0.001876417 -0.000913431 8 7 -0.001025236 0.000377065 0.000794353 9 7 -0.000435434 -0.000119374 0.000168531 10 6 -0.000163477 -0.000175611 0.000407338 11 6 -0.000082361 0.000715262 -0.000690243 12 6 0.000212956 0.000060902 -0.000364648 13 6 -0.000135005 0.000345676 -0.000352179 14 6 0.000129071 0.000218171 0.000087482 15 6 0.000470852 0.000243344 -0.000017039 16 6 0.000161533 0.000108837 -0.000092225 17 6 0.000343138 -0.000202711 0.000421930 18 6 -0.000373927 -0.000055404 -0.000709611 19 6 -0.000198672 -0.000024697 -0.000311946 20 6 -0.000163607 -0.000115879 0.000203996 21 6 -0.000060535 0.001479925 -0.001537041 22 6 -0.000135089 -0.000021165 0.000182477 23 6 -0.000032895 0.000086013 -0.000030001 24 6 -0.000030042 0.000102439 -0.000404419 25 6 -0.000120037 -0.001840388 0.002414799 26 6 -0.000322137 0.000159287 -0.000491977 27 6 -0.000311773 -0.000396160 0.000909522 28 6 -0.000272521 0.000151311 -0.000602642 29 6 0.000400632 -0.000111042 0.000606136 30 6 -0.000019993 -0.000041351 0.000188306 31 6 0.000918391 0.000236972 -0.000329993 32 1 -0.000515949 -0.000133006 0.000309368 33 1 0.000236659 -0.000190769 -0.000035111 34 1 0.000052909 -0.000067350 0.000055283 35 1 0.000065031 0.000105143 0.000007815 36 1 -0.000015307 0.000010501 0.000021969 37 1 0.000138552 -0.000049890 -0.000020693 38 1 -0.000554087 -0.000802645 0.000311526 39 1 0.000137136 0.000024204 0.000032546 40 1 0.000048563 0.000032966 -0.000099672 41 1 0.000024171 -0.000003627 0.000153720 42 1 -0.000232446 0.000179720 -0.000099880 43 1 -0.000181853 0.000033449 -0.000109119 44 1 -0.000047074 -0.000095248 0.000242026 45 1 -0.000035139 -0.000044022 0.000049618 46 1 -0.000311549 -0.000075410 0.000047899 47 1 0.000088080 0.000075100 -0.000211724 48 1 0.000142437 -0.000022444 0.000122382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414799 RMS 0.000497417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002088555 RMS 0.000443465 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= -1.32D-04 DEPred=-2.99D-04 R= 4.42D-01 Trust test= 4.42D-01 RLast= 2.13D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00252 0.00318 0.00379 0.00693 0.00716 Eigenvalues --- 0.01050 0.01163 0.01269 0.01395 0.01696 Eigenvalues --- 0.01697 0.01697 0.01711 0.01773 0.01796 Eigenvalues --- 0.01984 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02281 0.02309 0.02371 0.02425 Eigenvalues --- 0.02507 0.02542 0.02573 0.03763 0.04718 Eigenvalues --- 0.04828 0.05193 0.05487 0.05602 0.05685 Eigenvalues --- 0.05843 0.06461 0.06867 0.09262 0.12632 Eigenvalues --- 0.13677 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16166 0.16871 Eigenvalues --- 0.17009 0.18195 0.18606 0.21725 0.22178 Eigenvalues --- 0.22472 0.22990 0.23320 0.23626 0.23850 Eigenvalues --- 0.24046 0.24456 0.24642 0.24821 0.24993 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26037 0.27259 0.27848 0.29127 0.29454 Eigenvalues --- 0.29656 0.31151 0.32356 0.33246 0.34391 Eigenvalues --- 0.34447 0.34454 0.34521 0.34720 0.34825 Eigenvalues --- 0.35315 0.35398 0.35408 0.35464 0.35479 Eigenvalues --- 0.35529 0.35610 0.35816 0.35822 0.35896 Eigenvalues --- 0.36007 0.39434 0.41049 0.41663 0.42394 Eigenvalues --- 0.42854 0.43022 0.44621 0.45478 0.45754 Eigenvalues --- 0.46715 0.46845 0.47362 0.47499 0.47698 Eigenvalues --- 0.47817 0.48123 0.48337 0.49540 0.52031 Eigenvalues --- 0.52589 0.53381 0.55564 0.56692 0.59627 Eigenvalues --- 0.61592 0.64808 1.26287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.04115732D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.27293 0.29549 0.43158 Iteration 1 RMS(Cart)= 0.04594771 RMS(Int)= 0.00021022 Iteration 2 RMS(Cart)= 0.00061128 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30316 -0.00022 0.00232 -0.00311 -0.00079 3.30238 R2 3.23265 0.00005 0.00252 -0.00287 -0.00034 3.23230 R3 2.55225 0.00019 0.00261 -0.00292 -0.00031 2.55193 R4 2.53049 -0.00009 -0.00315 0.00366 0.00052 2.53101 R5 2.65428 -0.00080 -0.00374 0.00345 -0.00029 2.65399 R6 1.84540 -0.00070 -0.00061 0.00028 -0.00033 1.84507 R7 2.55181 -0.00176 -0.00171 0.00042 -0.00130 2.55052 R8 2.73611 -0.00089 -0.00215 0.00185 -0.00030 2.73581 R9 2.53356 0.00069 0.00253 -0.00227 0.00025 2.53382 R10 2.45360 -0.00036 -0.00288 0.00312 0.00023 2.45383 R11 2.60242 -0.00094 -0.00192 0.00123 -0.00068 2.60173 R12 2.49926 0.00036 0.00082 -0.00058 0.00024 2.49950 R13 2.50234 -0.00171 -0.00415 0.00342 -0.00073 2.50162 R14 2.55702 -0.00031 -0.00166 0.00146 -0.00020 2.55682 R15 2.19736 -0.00048 -0.00085 0.00080 -0.00004 2.19732 R16 2.95124 -0.00146 -0.00076 -0.00197 -0.00273 2.94851 R17 2.92286 -0.00109 -0.00128 -0.00023 -0.00152 2.92134 R18 2.89887 -0.00034 -0.00085 0.00063 -0.00022 2.89865 R19 2.89144 -0.00025 -0.00071 0.00044 -0.00027 2.89117 R20 2.84404 -0.00047 -0.00128 0.00065 -0.00062 2.84342 R21 2.06700 0.00057 0.00173 -0.00140 0.00033 2.06733 R22 2.06528 0.00018 0.00041 -0.00021 0.00021 2.06549 R23 2.05932 0.00005 0.00044 -0.00029 0.00014 2.05947 R24 2.63623 -0.00005 -0.00099 0.00122 0.00022 2.63645 R25 2.63991 -0.00066 -0.00098 0.00046 -0.00052 2.63939 R26 2.06175 0.00007 -0.00027 0.00046 0.00019 2.06194 R27 2.06527 0.00000 0.00024 -0.00029 -0.00006 2.06521 R28 2.06531 0.00009 0.00022 -0.00012 0.00010 2.06541 R29 2.61627 0.00016 -0.00031 0.00056 0.00025 2.61653 R30 2.62849 0.00008 -0.00052 0.00070 0.00018 2.62867 R31 2.04863 0.00008 0.00030 -0.00029 0.00001 2.04864 R32 2.59381 0.00033 -0.00002 0.00040 0.00038 2.59419 R33 2.77742 -0.00022 -0.00021 -0.00009 -0.00031 2.77711 R34 2.62062 -0.00030 0.00019 -0.00057 -0.00038 2.62024 R35 2.04764 -0.00011 -0.00028 0.00016 -0.00012 2.04752 R36 2.61916 -0.00024 0.00000 -0.00030 -0.00030 2.61886 R37 2.04905 -0.00015 -0.00023 0.00004 -0.00019 2.04886 R38 2.04318 -0.00006 0.00023 -0.00039 -0.00016 2.04302 R39 2.04269 -0.00020 -0.00048 0.00026 -0.00021 2.04248 R40 2.65138 -0.00035 -0.00172 0.00163 -0.00009 2.65129 R41 2.65179 -0.00108 -0.00179 0.00083 -0.00096 2.65083 R42 2.04398 -0.00023 -0.00041 0.00011 -0.00030 2.04368 R43 2.61587 0.00030 0.00017 0.00015 0.00032 2.61618 R44 2.04997 0.00006 0.00073 -0.00078 -0.00005 2.04992 R45 2.61707 0.00048 0.00043 0.00003 0.00046 2.61753 R46 2.04829 0.00023 0.00069 -0.00046 0.00023 2.04852 R47 2.65122 -0.00072 -0.00151 0.00093 -0.00057 2.65065 R48 2.04989 -0.00004 0.00015 -0.00025 -0.00010 2.04979 R49 2.64865 -0.00039 -0.00110 0.00085 -0.00025 2.64840 R50 2.05029 -0.00012 0.00007 -0.00027 -0.00020 2.05009 R51 2.69832 0.00052 0.00168 -0.00132 0.00036 2.69868 A1 1.56446 -0.00046 -0.00213 0.00168 -0.00046 1.56401 A2 1.87330 -0.00115 -0.00000 -0.00286 -0.00287 1.87043 A3 2.09803 -0.00156 -0.00195 0.00012 -0.00182 2.09621 A4 1.91064 0.00073 -0.00059 0.00167 0.00108 1.91172 A5 2.27358 0.00082 0.00242 -0.00180 0.00061 2.27420 A6 1.95614 -0.00011 0.00148 -0.00223 -0.00075 1.95539 A7 1.79653 -0.00185 -0.00287 -0.00037 -0.00325 1.79328 A8 1.79539 -0.00167 -0.00290 -0.00074 -0.00364 1.79175 A9 1.87533 0.00052 0.00038 -0.00134 -0.00096 1.87437 A10 1.90799 -0.00076 -0.00233 -0.00044 -0.00277 1.90522 A11 1.93099 -0.00018 0.00009 0.00030 0.00039 1.93138 A12 1.91839 -0.00024 0.00081 -0.00143 -0.00063 1.91776 A13 1.90773 -0.00018 -0.00224 0.00474 0.00250 1.91023 A14 1.92286 0.00083 0.00322 -0.00183 0.00139 1.92424 A15 1.94244 0.00034 -0.00284 0.00358 0.00075 1.94319 A16 1.97160 -0.00062 -0.00290 0.00035 -0.00254 1.96906 A17 1.85415 -0.00000 0.00070 -0.00013 0.00056 1.85471 A18 1.92012 0.00009 -0.00091 0.00051 -0.00037 1.91975 A19 1.89934 0.00002 0.00459 -0.00332 0.00127 1.90061 A20 1.87246 0.00018 0.00190 -0.00141 0.00049 1.87295 A21 1.94605 -0.00170 -0.00134 -0.00126 -0.00260 1.94345 A22 1.89288 0.00031 0.00055 -0.00122 -0.00066 1.89222 A23 1.87630 0.00093 0.00289 -0.00050 0.00239 1.87869 A24 1.89723 0.00014 -0.00435 0.00362 -0.00073 1.89650 A25 1.94475 0.00056 0.00053 0.00109 0.00162 1.94637 A26 1.90565 -0.00022 0.00185 -0.00188 -0.00002 1.90562 A27 2.14734 0.00028 0.00191 -0.00187 0.00005 2.14739 A28 2.10648 -0.00037 -0.00206 0.00194 -0.00010 2.10637 A29 2.02937 0.00009 0.00012 -0.00007 0.00005 2.02942 A30 1.92575 -0.00017 -0.00531 0.00567 0.00037 1.92612 A31 1.93095 -0.00000 0.00016 -0.00007 0.00009 1.93105 A32 1.91970 0.00006 0.00135 -0.00134 0.00001 1.91971 A33 1.89950 0.00007 0.00133 -0.00146 -0.00013 1.89938 A34 1.89648 0.00001 0.00106 -0.00148 -0.00043 1.89605 A35 1.89069 0.00003 0.00154 -0.00148 0.00007 1.89075 A36 1.98133 0.00050 0.00068 0.00021 0.00090 1.98223 A37 2.10991 -0.00027 0.00115 -0.00192 -0.00076 2.10915 A38 2.19148 -0.00023 -0.00165 0.00158 -0.00006 2.19142 A39 2.08228 0.00011 0.00004 0.00020 0.00024 2.08253 A40 2.04230 0.00002 -0.00001 -0.00006 -0.00006 2.04224 A41 2.15860 -0.00013 -0.00003 -0.00015 -0.00018 2.15842 A42 2.13412 -0.00002 -0.00042 0.00045 0.00003 2.13415 A43 2.05626 -0.00012 -0.00388 0.00441 0.00053 2.05679 A44 2.09277 0.00013 0.00430 -0.00487 -0.00057 2.09221 A45 2.00097 -0.00001 -0.00084 0.00097 0.00013 2.00109 A46 2.07867 -0.00061 -0.00318 0.00245 -0.00073 2.07794 A47 2.20354 0.00062 0.00401 -0.00342 0.00060 2.20414 A48 2.04839 0.00005 0.00091 -0.00092 -0.00001 2.04839 A49 2.11061 0.00001 0.00061 -0.00069 -0.00008 2.11054 A50 2.12418 -0.00006 -0.00152 0.00160 0.00009 2.12426 A51 2.06645 0.00011 0.00142 -0.00145 -0.00003 2.06642 A52 2.12174 -0.00003 0.00104 -0.00128 -0.00024 2.12150 A53 2.09499 -0.00007 -0.00246 0.00273 0.00027 2.09526 A54 1.92458 0.00069 0.00237 -0.00081 0.00156 1.92614 A55 2.14375 -0.00005 -0.00028 0.00028 0.00001 2.14376 A56 2.21482 -0.00064 -0.00207 0.00049 -0.00158 2.21324 A57 1.92184 0.00008 0.00081 -0.00063 0.00018 1.92202 A58 2.10775 -0.00010 0.00084 -0.00138 -0.00054 2.10721 A59 2.25357 0.00002 -0.00165 0.00201 0.00036 2.25394 A60 2.06923 -0.00002 0.00063 -0.00077 -0.00014 2.06908 A61 2.08453 0.00012 0.00137 -0.00137 0.00001 2.08453 A62 2.12943 -0.00010 -0.00200 0.00214 0.00014 2.12957 A63 2.12261 0.00071 0.00322 -0.00225 0.00097 2.12358 A64 2.08663 -0.00051 -0.00304 0.00250 -0.00054 2.08609 A65 2.07395 -0.00020 -0.00018 -0.00025 -0.00044 2.07351 A66 1.99759 0.00209 0.00400 0.00026 0.00425 2.00184 A67 2.12476 -0.00094 -0.00125 -0.00066 -0.00190 2.12286 A68 2.16082 -0.00115 -0.00275 0.00041 -0.00234 2.15848 A69 2.10882 0.00015 0.00028 -0.00001 0.00027 2.10909 A70 2.10132 -0.00011 -0.00126 0.00121 -0.00005 2.10127 A71 2.07301 -0.00004 0.00097 -0.00119 -0.00022 2.07280 A72 2.10996 -0.00002 -0.00137 0.00153 0.00016 2.11012 A73 2.07450 -0.00022 -0.00323 0.00310 -0.00012 2.07437 A74 2.09873 0.00024 0.00460 -0.00464 -0.00004 2.09869 A75 2.09002 0.00022 0.00153 -0.00132 0.00021 2.09023 A76 2.09849 0.00013 0.00215 -0.00199 0.00016 2.09865 A77 2.09466 -0.00035 -0.00368 0.00331 -0.00037 2.09430 A78 2.08883 0.00040 0.00299 -0.00261 0.00038 2.08921 A79 2.10028 -0.00005 0.00056 -0.00063 -0.00007 2.10022 A80 2.09406 -0.00035 -0.00356 0.00324 -0.00031 2.09375 A81 2.09478 -0.00054 -0.00326 0.00267 -0.00059 2.09419 A82 2.09358 0.00022 0.00088 -0.00055 0.00033 2.09391 A83 2.09482 0.00033 0.00238 -0.00212 0.00026 2.09508 A84 3.14069 0.00007 0.00026 0.00092 0.00117 3.14186 A85 3.14143 -0.00001 -0.00032 0.00033 0.00001 3.14144 D1 0.00685 0.00000 -0.00051 0.00046 -0.00006 0.00679 D2 3.11764 0.00010 0.00666 -0.00399 0.00266 3.12030 D3 -0.00391 -0.00003 -0.00018 -0.00085 -0.00102 -0.00494 D4 3.13199 -0.00003 -0.00020 -0.00064 -0.00083 3.13116 D5 -2.79667 -0.00011 0.00611 -0.00790 -0.00179 -2.79845 D6 -0.71543 -0.00052 0.00601 -0.01063 -0.00462 -0.72005 D7 1.40515 -0.00010 0.00855 -0.01301 -0.00446 1.40070 D8 3.09862 0.00010 -0.00049 0.00199 0.00149 3.10012 D9 -0.00125 0.00019 0.00193 0.00243 0.00437 0.00312 D10 -1.00500 0.00045 -0.00033 0.00854 0.00821 -0.99679 D11 1.08339 -0.00022 -0.00615 0.01146 0.00531 1.08870 D12 -3.14140 0.00019 -0.00208 0.00831 0.00623 -3.13517 D13 2.08503 0.00031 -0.00346 0.00810 0.00465 2.08968 D14 -2.10976 -0.00035 -0.00928 0.01102 0.00175 -2.10801 D15 -0.05136 0.00005 -0.00520 0.00787 0.00267 -0.04869 D16 -0.00453 -0.00016 -0.00159 -0.00236 -0.00396 -0.00848 D17 -3.13710 -0.00016 -0.00427 0.00176 -0.00250 -3.13961 D18 -3.09886 0.00002 0.00132 -0.00194 -0.00062 -3.09948 D19 0.05174 0.00002 -0.00136 0.00219 0.00083 0.05258 D20 -0.00771 0.00003 0.00104 0.00009 0.00113 -0.00658 D21 -3.11682 -0.00007 -0.00656 0.00485 -0.00172 -3.11854 D22 0.00468 -0.00006 -0.00121 -0.00077 -0.00199 0.00269 D23 -3.13338 -0.00000 0.00035 -0.00058 -0.00022 -3.13360 D24 0.00670 -0.00016 -0.00173 -0.00178 -0.00350 0.00320 D25 -3.14084 -0.00008 -0.00180 0.00038 -0.00141 3.14093 D26 0.00802 0.00004 0.00047 0.00117 0.00164 0.00966 D27 3.14014 0.00005 0.00329 -0.00317 0.00013 3.14027 D28 -0.00934 0.00007 0.00082 0.00043 0.00125 -0.00809 D29 3.13834 -0.00001 0.00089 -0.00178 -0.00089 3.13745 D30 -0.94484 0.00000 0.02454 0.00275 0.02730 -0.91755 D31 1.22532 -0.00008 0.01898 0.00649 0.02546 1.25077 D32 -3.00967 -0.00021 0.02014 0.00488 0.02502 -2.98465 D33 -3.01941 0.00075 0.02666 0.00487 0.03153 -2.98788 D34 -0.84925 0.00066 0.02110 0.00860 0.02969 -0.81956 D35 1.19895 0.00054 0.02226 0.00699 0.02925 1.22820 D36 1.15136 -0.00001 0.02360 0.00502 0.02862 1.17997 D37 -2.96167 -0.00009 0.01804 0.00875 0.02678 -2.93489 D38 -0.91347 -0.00022 0.01920 0.00714 0.02634 -0.88713 D39 1.18746 -0.00069 -0.02180 -0.01178 -0.03358 1.15388 D40 -0.89836 -0.00012 -0.01888 -0.01183 -0.03072 -0.92907 D41 -2.99919 -0.00028 -0.01868 -0.01254 -0.03121 -3.03040 D42 -3.04133 -0.00066 -0.02224 -0.01451 -0.03675 -3.07808 D43 1.15604 -0.00009 -0.01932 -0.01456 -0.03388 1.12216 D44 -0.94479 -0.00025 -0.01912 -0.01526 -0.03438 -0.97917 D45 -0.93803 -0.00051 -0.02245 -0.01070 -0.03316 -0.97118 D46 -3.02385 0.00007 -0.01953 -0.01075 -0.03029 -3.05413 D47 1.15851 -0.00010 -0.01933 -0.01146 -0.03079 1.12772 D48 -3.08044 0.00010 -0.01431 0.01836 0.00405 -3.07638 D49 0.06070 0.00024 -0.00690 0.01185 0.00494 0.06564 D50 1.14105 -0.00032 -0.01346 0.01691 0.00345 1.14451 D51 -2.00100 -0.00018 -0.00605 0.01039 0.00434 -1.99665 D52 -0.96865 -0.00042 -0.01505 0.01680 0.00175 -0.96690 D53 2.17248 -0.00028 -0.00764 0.01029 0.00264 2.17513 D54 1.13015 -0.00024 -0.00358 -0.00153 -0.00512 1.12503 D55 -0.97289 -0.00023 -0.00189 -0.00337 -0.00526 -0.97815 D56 -3.06101 -0.00030 -0.00477 -0.00063 -0.00541 -3.06642 D57 -1.06878 0.00024 0.00290 -0.00498 -0.00209 -1.07087 D58 3.11137 0.00026 0.00460 -0.00683 -0.00223 3.10914 D59 1.02324 0.00018 0.00171 -0.00409 -0.00238 1.02086 D60 -3.11560 -0.00004 -0.00159 -0.00163 -0.00322 -3.11882 D61 1.06454 -0.00002 0.00011 -0.00347 -0.00336 1.06118 D62 -1.02358 -0.00009 -0.00278 -0.00074 -0.00351 -1.02709 D63 1.93529 -0.00021 -0.00037 -0.00445 -0.00482 1.93047 D64 -1.24101 -0.00008 0.00774 -0.00950 -0.00175 -1.24276 D65 -2.16558 -0.00015 -0.00691 0.00091 -0.00600 -2.17158 D66 0.94130 -0.00002 0.00121 -0.00414 -0.00293 0.93837 D67 -0.10210 0.00003 -0.00080 -0.00360 -0.00440 -0.10650 D68 3.00478 0.00015 0.00732 -0.00865 -0.00132 3.00345 D69 0.00053 -0.00010 0.00082 -0.00054 0.00027 0.00080 D70 3.13942 0.00007 0.00436 -0.00388 0.00048 3.13990 D71 -3.14063 -0.00024 -0.00630 0.00570 -0.00059 -3.14121 D72 -0.00173 -0.00006 -0.00275 0.00237 -0.00038 -0.00211 D73 -3.14065 -0.00004 -0.00408 0.00398 -0.00012 -3.14076 D74 0.00918 -0.00007 -0.00471 0.00538 0.00066 0.00985 D75 0.00052 0.00009 0.00283 -0.00211 0.00072 0.00124 D76 -3.13284 0.00006 0.00221 -0.00071 0.00150 -3.13134 D77 3.14047 0.00017 0.00421 -0.00419 0.00001 3.14048 D78 0.00000 0.00013 0.00329 -0.00334 -0.00005 -0.00005 D79 0.00152 -0.00000 0.00074 -0.00093 -0.00019 0.00133 D80 -3.13895 -0.00004 -0.00018 -0.00008 -0.00025 -3.13920 D81 0.00082 -0.00005 -0.00094 0.00047 -0.00048 0.00034 D82 -3.13985 -0.00003 -0.00149 0.00157 0.00008 -3.13977 D83 3.13400 -0.00002 -0.00034 -0.00092 -0.00127 3.13273 D84 -0.00666 -0.00000 -0.00089 0.00018 -0.00071 -0.00737 D85 0.00055 0.00006 0.00081 0.00109 0.00190 0.00245 D86 -3.13474 0.00006 0.00082 0.00087 0.00169 -3.13305 D87 3.13831 -0.00001 -0.00092 0.00089 -0.00002 3.13830 D88 0.00302 -0.00000 -0.00090 0.00068 -0.00022 0.00280 D89 -3.02745 -0.00006 0.00196 -0.00485 -0.00290 -3.03034 D90 0.11456 -0.00006 0.00248 -0.00557 -0.00309 0.11148 D91 0.11813 0.00000 0.00374 -0.00465 -0.00090 0.11723 D92 -3.02305 -0.00000 0.00427 -0.00536 -0.00109 -3.02414 D93 -3.14108 -0.00002 -0.00046 -0.00001 -0.00047 -3.14156 D94 -0.00006 0.00005 0.00135 -0.00089 0.00046 0.00040 D95 -0.00063 0.00001 0.00046 -0.00087 -0.00041 -0.00103 D96 3.14040 0.00008 0.00227 -0.00175 0.00052 3.14092 D97 3.13996 0.00005 0.00057 0.00022 0.00080 3.14076 D98 -0.00106 -0.00003 -0.00125 0.00111 -0.00014 -0.00120 D99 -0.00254 0.00004 0.00111 -0.00086 0.00025 -0.00229 D100 3.13962 -0.00004 -0.00071 0.00003 -0.00069 3.13893 D101 -3.13599 0.00000 0.00092 -0.00111 -0.00020 -3.13618 D102 0.01345 0.00001 0.00215 -0.00232 -0.00018 0.01327 D103 0.00519 0.00000 0.00039 -0.00040 -0.00001 0.00518 D104 -3.12856 0.00001 0.00162 -0.00161 0.00001 -3.12855 D105 3.13737 -0.00001 -0.00122 0.00133 0.00011 3.13748 D106 -0.00224 -0.00001 -0.00129 0.00141 0.00012 -0.00212 D107 -0.00382 -0.00001 -0.00071 0.00064 -0.00007 -0.00389 D108 3.13976 -0.00001 -0.00078 0.00071 -0.00007 3.13970 D109 -0.00303 0.00000 0.00021 -0.00015 0.00006 -0.00297 D110 -3.14063 0.00001 0.00049 -0.00038 0.00011 -3.14052 D111 3.13085 -0.00001 -0.00101 0.00106 0.00005 3.13089 D112 -0.00675 -0.00000 -0.00073 0.00083 0.00009 -0.00665 D113 0.00031 0.00001 0.00042 -0.00032 0.00010 0.00041 D114 -3.13954 -0.00000 0.00008 -0.00017 -0.00009 -3.13963 D115 3.13988 0.00001 0.00048 -0.00039 0.00009 3.13997 D116 0.00003 -0.00000 0.00014 -0.00024 -0.00010 -0.00007 D117 -0.00057 -0.00001 -0.00051 0.00047 -0.00004 -0.00061 D118 -3.14084 0.00001 -0.00013 0.00035 0.00022 -3.14062 D119 3.13703 -0.00001 -0.00077 0.00068 -0.00008 3.13695 D120 -0.00323 0.00000 -0.00039 0.00056 0.00017 -0.00306 D121 0.00192 -0.00000 0.00019 -0.00023 -0.00004 0.00188 D122 -3.14100 -0.00001 -0.00019 -0.00011 -0.00030 -3.14129 D123 -3.14141 0.00001 0.00054 -0.00039 0.00015 -3.14126 D124 -0.00114 -0.00000 0.00016 -0.00027 -0.00011 -0.00125 Item Value Threshold Converged? Maximum Force 0.002089 0.000002 NO RMS Force 0.000443 0.000001 NO Maximum Displacement 0.245350 0.000006 NO RMS Displacement 0.046004 0.000004 NO Predicted change in Energy=-1.025925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751070 -1.713388 2.564547 2 9 0 -3.571058 -1.081619 1.752777 3 9 0 -7.012547 -1.094845 -1.411696 4 8 0 -0.872290 0.272518 -1.262572 5 7 0 -2.112959 2.033144 0.715129 6 7 0 1.546122 -1.022211 0.231045 7 7 0 -1.787995 2.732527 -0.392520 8 7 0 -3.484085 3.737573 0.697776 9 7 0 8.642927 0.970267 -1.655962 10 6 0 -1.557384 -0.219836 -0.139782 11 6 0 -0.887144 -1.570880 0.260145 12 6 0 -1.427314 0.794869 1.019222 13 6 0 -3.035577 -0.461292 -0.470673 14 6 0 -0.803110 -2.525177 -0.932740 15 6 0 0.476314 -1.387955 0.869700 16 6 0 -3.969320 -0.877697 0.478630 17 6 0 -3.516195 -0.269316 -1.767955 18 6 0 2.647706 -0.971135 1.055314 19 6 0 -5.306580 -1.097647 0.194920 20 6 0 -4.849757 -0.477484 -2.104484 21 6 0 -3.126845 2.641088 1.347809 22 6 0 2.401716 -1.313480 2.361772 23 6 0 -5.723727 -0.889144 -1.110872 24 6 0 3.942440 -0.563790 0.491921 25 6 0 -2.639962 3.743740 -0.359608 26 6 0 5.124076 -0.618500 1.246343 27 6 0 4.006942 -0.107262 -0.832901 28 6 0 6.333685 -0.224436 0.700275 29 6 0 5.211298 0.288362 -1.391126 30 6 0 6.383437 0.232630 -0.624895 31 6 0 7.628963 0.639109 -1.193097 32 1 0 -1.528942 -2.016514 1.025853 33 1 0 -0.368013 1.015607 1.173575 34 1 0 -1.849678 0.401929 1.943841 35 1 0 -0.148759 -2.113562 -1.702783 36 1 0 -1.793601 -2.691463 -1.363585 37 1 0 -0.401375 -3.489721 -0.612051 38 1 0 -1.063262 1.228273 -1.320479 39 1 0 -2.810129 0.044910 -2.528214 40 1 0 -5.994305 -1.418954 0.968078 41 1 0 -5.209898 -0.326460 -3.115918 42 1 0 -3.557231 2.262166 2.264328 43 1 0 3.084929 -1.346610 3.198625 44 1 0 -2.643400 4.507623 -1.125142 45 1 0 5.105875 -0.978747 2.269387 46 1 0 3.094717 -0.066348 -1.417101 47 1 0 7.241527 -0.271692 1.292029 48 1 0 5.250296 0.641643 -2.416109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442847 0.000000 3 F 8.744532 4.675245 0.000000 4 O 4.607164 4.267243 6.292429 0.000000 5 N 5.065522 3.592286 6.189803 2.924101 0.000000 6 N 2.560286 5.338982 8.715199 3.123449 4.791493 7 N 5.912466 4.725391 6.556176 2.765349 1.349675 8 N 7.150828 4.934085 6.344461 4.761412 2.187547 9 N 9.343239 12.845667 15.792980 9.548873 11.065300 10 C 3.856559 2.894708 5.669410 1.404430 2.472945 11 C 2.830957 3.109778 6.367277 2.391025 3.833878 12 C 3.663978 2.941929 6.377712 2.405719 1.447726 13 C 5.011885 2.369657 4.135602 2.417725 2.911969 14 C 3.912223 4.117936 6.390020 2.817919 5.020903 15 C 1.747542 4.153901 7.834138 3.020346 4.293268 16 C 5.227954 1.350425 3.589111 3.734485 3.460493 17 C 6.250237 3.613641 3.610110 2.745765 3.665528 18 C 2.534946 6.258729 9.971055 4.394275 5.639624 19 C 6.533712 2.332212 2.343405 4.864623 4.502409 20 C 7.395713 4.108347 2.353454 4.134194 4.662996 21 C 5.956520 3.770924 6.055637 4.184165 1.340837 22 C 1.710461 6.008216 10.144713 5.135210 5.856075 23 C 7.490732 3.587689 1.339353 4.990882 4.991161 24 C 3.975198 7.636135 11.131824 5.192233 6.592553 25 C 7.059038 5.349130 6.605929 3.998674 2.087804 26 C 4.696767 8.722173 12.433410 6.560867 7.725806 27 C 4.972223 8.066052 11.078784 4.912816 6.665653 28 C 6.071086 9.997323 13.540308 7.485039 8.743151 29 C 6.288719 9.428189 12.301872 6.084967 7.818268 30 C 6.758926 10.318553 13.484570 7.283804 8.787847 31 C 8.182881 11.708097 14.745446 8.509437 10.024455 32 H 2.767294 2.360653 6.071329 3.302689 4.103336 33 H 3.261068 3.872122 7.435554 2.596400 2.071326 34 H 3.409359 2.280476 6.336812 3.354567 2.059105 35 H 4.379490 4.971713 6.945077 2.531928 5.186478 36 H 4.781444 3.932260 5.457920 3.105512 5.171553 37 H 3.817626 4.630147 7.076896 3.846996 5.932366 38 H 5.199865 4.590157 6.387424 0.976367 2.427629 39 H 6.458324 4.491655 4.495105 2.325698 3.867607 40 H 6.937974 2.569372 2.608676 5.837115 5.200559 41 H 8.350113 5.192327 2.596985 4.754841 5.462205 42 H 5.869976 3.382716 6.059858 4.858666 2.130350 43 H 2.446116 6.816367 11.103039 6.179275 6.678962 44 H 7.989819 6.354730 7.110500 4.592585 3.129059 45 H 4.426188 8.692907 12.665701 7.055413 7.974884 46 H 4.904991 7.450601 10.159460 3.984452 6.006177 47 H 6.769330 10.852662 14.531563 8.523860 9.651502 48 H 7.113097 9.907852 12.425842 6.241231 8.121481 6 7 8 9 10 6 N 0.000000 7 N 5.059964 0.000000 8 N 6.940919 2.252905 0.000000 9 N 7.608903 10.653919 12.659482 0.000000 10 C 3.226928 2.972121 4.480487 10.380823 0.000000 11 C 2.494527 4.444864 5.925816 10.047445 1.560283 12 C 3.572719 2.424382 3.604600 10.420994 1.545908 13 C 4.668941 3.429731 4.381426 11.825470 1.533899 14 C 3.021952 5.376364 7.004873 10.097960 2.551923 15 C 1.298513 4.868128 6.479611 8.867567 2.553328 16 C 5.522888 4.307065 4.645880 12.924405 2.575394 17 C 5.494534 3.726870 4.704893 12.222657 2.547614 18 C 1.376778 5.957247 7.739420 6.860228 4.435706 19 C 6.853212 5.234096 5.191696 14.222896 3.865107 20 C 6.830717 4.754932 5.242559 13.577544 3.842677 21 C 6.041816 2.197641 1.323798 12.261395 3.586227 22 C 2.314493 6.442824 7.932507 7.765977 4.809189 23 C 7.393859 5.396528 5.449193 14.496733 4.330058 24 C 2.453680 6.669770 8.584717 5.390854 5.546658 25 C 6.370750 1.322680 1.353012 11.690862 4.114636 26 C 3.741065 7.854424 9.663163 4.830100 6.835362 27 C 2.832799 6.468357 8.558108 4.830202 5.608459 28 C 4.876206 8.712033 10.587074 3.508813 7.935659 29 C 4.216937 7.480725 9.584896 3.508734 6.902114 30 C 5.070195 8.548437 10.554718 2.590850 7.968481 31 C 6.464450 9.680001 11.690839 1.162770 9.286346 32 H 3.328119 4.963093 6.086028 10.935261 2.141861 33 H 2.950420 2.723383 4.164779 9.444859 2.160053 34 H 4.061195 3.300617 3.917969 11.107490 2.193972 35 H 2.793450 5.280953 7.150025 9.316971 2.830794 36 H 4.059926 5.510234 6.959846 11.064126 2.768111 37 H 3.254560 6.378659 7.965709 10.138079 3.500221 38 H 3.778994 1.910269 4.028687 9.715412 1.932672 39 H 5.265850 3.581791 4.949442 11.523437 2.709994 40 H 7.586742 6.064575 5.741431 15.061292 4.727738 41 H 7.571661 5.337015 5.834300 13.989773 4.712709 42 H 6.400436 3.226496 2.153198 12.879500 3.992426 43 H 3.358525 7.299388 8.674970 7.734744 5.828005 44 H 7.068975 2.102242 2.150060 11.839588 4.949670 45 H 4.102263 8.269507 9.924769 5.631852 7.125942 46 H 2.455241 5.720520 7.888165 5.649271 4.826711 47 H 5.841798 9.664125 11.465866 3.492425 8.914797 48 H 4.847344 7.616052 9.776015 3.492243 7.229683 11 12 13 14 15 11 C 0.000000 12 C 2.542586 0.000000 13 C 2.526073 2.526705 0.000000 14 C 1.529941 3.901600 3.075229 0.000000 15 C 1.504672 2.900151 3.871522 2.485757 0.000000 16 C 3.166709 3.090553 1.395151 3.838104 4.491878 17 C 3.566394 3.642014 1.396707 3.625923 4.914133 18 C 3.672486 4.441380 5.906631 4.274990 2.218814 19 C 4.445179 4.394291 2.450594 4.857026 5.829363 20 C 4.742288 4.805158 2.441486 4.684163 6.167801 21 C 4.892847 2.530791 3.597217 6.106631 5.426282 22 C 3.911482 4.572640 6.189760 4.753202 2.437006 23 C 5.073163 5.082555 2.796258 5.188526 6.527786 24 C 4.938910 5.564014 7.044843 5.328878 3.582735 25 C 5.630421 3.473835 4.225061 6.557577 6.128350 26 C 6.165580 6.705960 8.339832 6.596617 4.726056 27 C 5.223888 5.811655 7.060710 5.384504 4.123634 28 C 7.358464 7.834144 9.445120 7.674242 5.974217 29 C 6.585929 7.080783 8.331876 6.655766 5.508306 30 C 7.543029 8.001691 9.445800 7.703682 6.305093 31 C 8.917401 9.323881 10.745473 9.010014 7.715212 32 H 1.093986 2.813227 2.632158 2.149804 2.107255 33 H 2.791732 1.093009 3.464200 4.142828 2.565607 34 H 2.766456 1.089823 2.825135 4.235325 3.125333 35 H 2.166288 4.183656 3.547085 1.091131 2.744975 36 H 2.171146 4.238685 2.704341 1.092864 3.440816 37 H 2.163019 4.698011 4.016266 1.092968 2.717231 38 H 3.219417 2.407192 2.732550 3.782381 3.743238 39 H 3.752811 3.880581 2.130855 3.630290 4.939598 40 H 5.158231 5.075533 3.426542 5.637849 6.471441 41 H 5.624286 5.715305 3.426832 5.387059 7.024596 42 H 5.083144 2.870505 3.894814 6.381620 5.615858 43 H 4.945940 5.449409 7.190836 5.794311 3.497209 44 H 6.477010 4.456648 5.027152 7.272136 6.962030 45 H 6.348539 6.884125 8.605749 6.896460 4.853803 46 H 4.575149 5.208274 6.215482 4.633951 3.719158 47 H 8.296262 8.738465 10.428899 8.645460 6.869680 48 H 7.051650 7.511022 8.582359 6.990913 6.140579 16 17 18 19 20 16 C 0.000000 17 C 2.371202 0.000000 18 C 6.642766 6.815943 0.000000 19 C 1.384606 2.782892 8.001684 0.000000 20 C 2.758228 1.391034 8.151073 2.424984 0.000000 21 C 3.721168 4.281359 6.817562 4.478676 4.961073 22 C 6.657795 7.291543 1.372787 8.009972 8.557465 23 C 2.367402 2.385192 8.647542 1.386570 1.385840 24 C 7.917996 7.799037 1.469584 9.269174 9.167961 25 C 4.881344 4.342332 7.224367 5.554942 5.074103 26 C 9.129426 9.157630 2.508635 10.494458 10.522608 27 C 8.120003 7.582755 2.481765 9.422259 8.955173 28 C 10.326074 10.154521 3.777572 11.683906 11.532567 29 C 9.441368 8.753406 3.760772 10.726710 10.115346 30 C 10.470443 9.978038 4.269407 11.793991 11.352449 31 C 11.815902 11.196885 5.697469 13.125212 12.561683 32 H 2.748054 3.848018 4.305587 3.975590 4.816165 33 H 4.127586 4.496073 3.613266 5.460133 5.749872 34 H 2.877008 4.123746 4.785525 4.154230 5.114957 35 H 4.569750 3.839937 4.090533 5.588960 4.993746 36 H 3.378943 2.999607 5.341893 4.160553 3.845871 37 H 4.554392 4.627010 4.291886 5.516725 5.575754 38 H 4.014609 2.908588 4.924741 5.070708 4.226324 39 H 3.352020 1.084094 6.607721 3.866932 2.147680 40 H 2.152459 3.866339 8.654046 1.083503 3.411304 41 H 3.842353 2.165387 8.919459 3.400842 1.084209 42 H 3.635557 4.761238 7.100507 4.316366 5.316279 43 H 7.575004 8.330805 2.219442 8.916370 9.583193 44 H 5.773373 4.898380 7.922562 6.344615 5.538810 45 H 9.250740 9.546911 2.741646 10.617757 10.885615 46 H 7.358853 6.623326 2.670449 8.616495 7.984748 47 H 11.256641 11.184458 4.652789 12.623028 12.560964 48 H 9.782088 8.837495 4.628748 11.013185 10.166644 21 22 23 24 25 21 C 0.000000 22 C 6.872533 0.000000 23 C 5.025081 8.846589 0.000000 24 C 7.808878 2.536180 9.803549 0.000000 25 C 2.090016 7.641982 5.615836 7.912517 0.000000 26 C 8.872029 3.022982 11.104257 1.403000 9.049226 27 C 7.949833 3.773281 9.765988 1.402758 7.696464 28 C 9.906168 4.405334 12.210785 2.424175 9.868947 29 C 9.086347 4.954180 11.001810 2.425289 8.639788 30 C 10.006882 5.211980 12.168729 2.800005 9.686072 31 C 11.231720 6.616178 13.440113 4.228085 10.760309 32 H 4.934593 4.210583 4.840741 5.686081 6.027802 33 H 3.206821 3.808918 6.126210 4.641029 3.867184 34 H 2.645797 4.603438 5.099647 6.048910 4.134988 35 H 6.386064 4.864737 5.738451 4.894531 6.505244 36 H 6.129054 5.777354 4.331063 6.393127 6.567811 37 H 6.989711 4.630008 5.944682 5.352435 7.576144 38 H 3.657073 5.659113 5.123214 5.617236 3.120389 39 H 4.675895 7.274648 3.371998 7.422190 4.291054 40 H 4.985024 8.511561 2.162394 9.984835 6.298236 41 H 5.750679 9.429527 2.144958 9.840637 5.546923 42 H 1.081120 6.950093 5.100630 8.208077 3.149838 43 H 7.610085 1.080833 9.816998 2.945230 8.446719 44 H 3.135787 8.455591 6.213993 8.468023 1.081468 45 H 9.040475 2.726363 11.345239 2.164522 9.445183 46 H 7.326853 4.039241 8.862038 2.147195 6.965745 47 H 10.769891 5.064923 13.200492 3.407267 10.793304 48 H 9.399008 5.896191 11.156887 3.408840 8.724011 26 27 28 29 30 26 C 0.000000 27 C 2.415079 0.000000 28 C 1.384425 2.788923 0.000000 29 C 2.790385 1.385138 2.428307 0.000000 30 C 2.410797 2.409672 1.402661 1.401473 0.000000 31 C 3.715764 3.715622 2.451186 2.450989 1.428081 32 H 6.801890 6.143796 8.070840 7.522306 8.389837 33 H 5.730500 4.942369 6.831872 6.183468 7.030620 34 H 7.082444 6.501505 8.300977 7.809755 8.626195 35 H 6.223773 4.695933 7.166978 5.881886 7.023962 36 H 7.678747 6.372286 8.740625 7.612406 8.715500 37 H 6.498319 5.560851 7.599034 6.810504 7.738846 38 H 6.948546 5.265772 7.804399 6.344960 7.545096 39 H 8.811299 7.026357 9.700774 8.105277 9.390394 40 H 11.150630 10.246414 12.388621 11.577837 12.588637 41 H 11.220768 9.497914 12.158456 10.580843 11.871108 42 H 9.203239 8.510214 10.317930 9.702852 10.549100 43 H 2.915419 4.317325 4.249169 5.316050 5.290884 44 H 9.603893 8.099977 10.310800 8.920156 10.000480 45 H 1.084771 3.404604 2.130402 3.875053 3.387693 46 H 3.393685 1.084029 3.872878 2.146254 3.395976 47 H 2.146151 3.873617 1.084704 3.410985 2.159921 48 H 3.875235 2.147868 3.411110 1.084858 2.158645 31 32 33 34 35 31 C 0.000000 32 H 9.789959 0.000000 33 H 8.348323 3.250129 0.000000 34 H 9.987055 2.606615 1.779113 0.000000 35 H 8.266193 3.059376 4.255962 4.745386 0.000000 36 H 9.995324 2.497002 4.712946 4.528940 1.776100 37 H 9.048270 2.474768 4.846396 4.875973 1.774070 38 H 8.713100 4.031226 2.597865 3.457901 3.485733 39 H 10.540884 4.303754 4.539760 4.587941 3.524660 40 H 13.946316 4.505539 6.133880 4.630946 6.464239 41 H 13.017908 5.793099 6.606418 6.117418 5.550299 42 H 11.820281 4.894372 3.593712 2.545374 6.819285 43 H 6.624088 5.143687 4.647978 5.383513 5.921888 44 H 10.976861 6.959395 4.759797 5.187039 7.099085 45 H 4.579544 6.829651 5.928043 7.098729 6.684094 46 H 4.594261 5.581165 4.457883 5.996854 3.846146 47 H 2.674979 8.946306 7.718566 9.139400 8.183992 48 H 2.674663 8.054253 6.677655 8.335242 6.103261 36 37 38 39 40 36 H 0.000000 37 H 1.772093 0.000000 38 H 3.987429 4.816579 0.000000 39 H 3.142838 4.686938 2.431155 0.000000 40 H 4.970095 6.169745 6.046527 4.950347 0.000000 41 H 4.509434 6.276740 4.778639 2.498441 4.299752 42 H 6.388316 7.163602 4.487723 5.333182 4.601112 43 H 6.813402 5.591824 6.652805 8.335749 9.349495 44 H 7.252990 8.321506 3.645426 4.681049 7.122812 45 H 7.983399 6.703542 7.471032 9.312784 11.184863 46 H 5.548852 4.958856 4.355935 6.009505 9.493626 47 H 9.723227 8.508537 8.834286 10.757801 13.289409 48 H 7.863454 7.229398 6.434715 8.083261 11.922241 41 42 43 44 45 41 H 0.000000 42 H 6.195106 0.000000 43 H 10.474652 7.616723 0.000000 44 H 5.823956 4.167214 9.261791 0.000000 45 H 11.655135 9.249484 2.254557 10.083370 0.000000 46 H 8.480582 7.951309 4.789999 7.343871 4.297373 47 H 13.208747 11.134585 4.697644 11.242614 2.452787 48 H 10.528183 10.104708 6.337760 8.883853 4.959878 46 47 48 46 H 0.000000 47 H 4.957579 0.000000 48 H 2.479071 4.306909 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2763118 0.0625789 0.0596088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.0467638467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.001288 -0.001059 0.004575 Rot= 1.000000 -0.000067 -0.000179 -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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2339 1792. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1448 728. Error on total polarization charges = 0.00970 SCF Done: E(RPBE1PBE) = -1793.74920050 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000337878 -0.000045204 0.000010751 2 9 0.000127594 -0.000496269 0.000137408 3 9 0.000260801 0.000025797 0.000104614 4 8 -0.000044665 -0.000895366 0.000310793 5 7 -0.000035844 -0.000502245 -0.000187573 6 7 0.000018896 -0.000072666 0.000351263 7 7 -0.000077317 0.000205075 0.000315593 8 7 0.000141911 -0.000147409 -0.000044820 9 7 -0.000385730 -0.000121001 0.000197967 10 6 0.000127504 0.000154201 -0.000230963 11 6 -0.000002176 0.000236360 -0.000386217 12 6 0.000322755 0.000259798 -0.000079197 13 6 0.000046006 0.000228149 -0.000191745 14 6 -0.000026751 0.000129943 0.000019323 15 6 0.000479894 -0.000167276 -0.000073739 16 6 -0.000027591 0.000135514 -0.000178749 17 6 0.000167898 -0.000234715 0.000154720 18 6 -0.000169837 0.000173268 -0.000295341 19 6 0.000004661 0.000022991 -0.000120587 20 6 -0.000029759 -0.000092119 0.000174621 21 6 0.000271633 0.000831932 -0.000536380 22 6 0.000073702 -0.000054074 0.000051552 23 6 -0.000338351 -0.000014872 -0.000183455 24 6 0.000124923 0.000040965 -0.000183882 25 6 -0.000595888 -0.000146777 0.000516776 26 6 -0.000175677 0.000151145 -0.000400470 27 6 -0.000171566 -0.000192648 0.000385511 28 6 -0.000347490 0.000051097 -0.000337155 29 6 0.000209398 -0.000130988 0.000545960 30 6 0.000023377 -0.000011630 0.000070621 31 6 0.000714447 0.000221357 -0.000337315 32 1 -0.000281685 -0.000176450 0.000317736 33 1 0.000012639 0.000023570 -0.000118316 34 1 0.000058255 0.000020952 -0.000073087 35 1 -0.000038749 0.000114876 0.000178631 36 1 -0.000150716 0.000055283 -0.000022427 37 1 0.000021008 -0.000048645 0.000028762 38 1 0.000093941 0.000344129 -0.000060020 39 1 0.000191303 0.000083762 0.000087582 40 1 0.000014646 0.000025285 -0.000066547 41 1 -0.000020109 -0.000001711 0.000096280 42 1 -0.000107050 0.000059180 0.000024041 43 1 -0.000052041 0.000008222 -0.000104389 44 1 -0.000040736 0.000010919 0.000073245 45 1 -0.000043518 -0.000058330 0.000090034 46 1 -0.000207404 -0.000065373 0.000066926 47 1 0.000089947 0.000058635 -0.000141466 48 1 0.000111391 0.000003364 0.000043131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895366 RMS 0.000230731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763340 RMS 0.000203488 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= -6.96D-05 DEPred=-1.03D-04 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.5227D-01 3.9618D-01 Trust test= 6.78D-01 RLast= 1.32D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00236 0.00374 0.00628 0.00694 0.00748 Eigenvalues --- 0.00975 0.01160 0.01271 0.01468 0.01694 Eigenvalues --- 0.01697 0.01697 0.01717 0.01794 0.01826 Eigenvalues --- 0.01985 0.02070 0.02076 0.02138 0.02145 Eigenvalues --- 0.02159 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02241 0.02268 Eigenvalues --- 0.02270 0.02281 0.02300 0.02368 0.02499 Eigenvalues --- 0.02532 0.02572 0.02733 0.03780 0.04710 Eigenvalues --- 0.04839 0.05117 0.05515 0.05612 0.05687 Eigenvalues --- 0.05846 0.06465 0.07395 0.09220 0.12775 Eigenvalues --- 0.14043 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16057 0.16152 0.16979 Eigenvalues --- 0.17158 0.18442 0.19134 0.21557 0.22108 Eigenvalues --- 0.22475 0.22980 0.23287 0.23624 0.23878 Eigenvalues --- 0.24111 0.24319 0.24669 0.24831 0.24994 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25337 Eigenvalues --- 0.25958 0.27141 0.27612 0.29231 0.29522 Eigenvalues --- 0.29602 0.31159 0.32146 0.33300 0.34399 Eigenvalues --- 0.34444 0.34460 0.34499 0.34721 0.34877 Eigenvalues --- 0.35320 0.35392 0.35407 0.35457 0.35485 Eigenvalues --- 0.35521 0.35607 0.35803 0.35823 0.35871 Eigenvalues --- 0.35960 0.39802 0.41135 0.41678 0.42385 Eigenvalues --- 0.42901 0.42974 0.44714 0.45489 0.45910 Eigenvalues --- 0.46681 0.46749 0.47361 0.47612 0.47665 Eigenvalues --- 0.47950 0.48131 0.48334 0.49456 0.51879 Eigenvalues --- 0.52888 0.53350 0.55481 0.56888 0.59351 Eigenvalues --- 0.61539 0.64675 1.26482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.08979266D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34297 0.21788 0.14149 0.29766 Iteration 1 RMS(Cart)= 0.02134429 RMS(Int)= 0.00014421 Iteration 2 RMS(Cart)= 0.00028150 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30238 -0.00010 0.00202 -0.00301 -0.00099 3.30138 R2 3.23230 0.00022 0.00186 -0.00219 -0.00033 3.23197 R3 2.55193 0.00024 0.00189 -0.00234 -0.00044 2.55149 R4 2.53101 -0.00028 -0.00238 0.00302 0.00064 2.53165 R5 2.65399 -0.00037 -0.00225 0.00236 0.00010 2.65409 R6 1.84507 0.00032 -0.00016 0.00033 0.00018 1.84524 R7 2.55052 -0.00020 -0.00028 -0.00033 -0.00062 2.54990 R8 2.73581 0.00045 -0.00114 0.00184 0.00070 2.73650 R9 2.53382 0.00027 0.00149 -0.00154 -0.00005 2.53376 R10 2.45383 -0.00039 -0.00202 0.00239 0.00037 2.45420 R11 2.60173 -0.00047 -0.00081 0.00032 -0.00050 2.60124 R12 2.49950 0.00025 0.00039 -0.00019 0.00020 2.49970 R13 2.50162 -0.00051 -0.00224 0.00211 -0.00012 2.50149 R14 2.55682 -0.00067 -0.00098 0.00060 -0.00038 2.55644 R15 2.19732 -0.00045 -0.00052 0.00049 -0.00003 2.19729 R16 2.94851 -0.00028 0.00125 -0.00321 -0.00196 2.94654 R17 2.92134 0.00030 0.00017 -0.00042 -0.00026 2.92109 R18 2.89865 -0.00034 -0.00038 -0.00004 -0.00043 2.89822 R19 2.89117 -0.00033 -0.00029 -0.00021 -0.00049 2.89068 R20 2.84342 -0.00008 -0.00044 0.00016 -0.00028 2.84314 R21 2.06733 0.00046 0.00089 -0.00046 0.00043 2.06776 R22 2.06549 0.00000 0.00014 -0.00008 0.00006 2.06555 R23 2.05947 -0.00009 0.00021 -0.00029 -0.00007 2.05939 R24 2.63645 -0.00001 -0.00078 0.00108 0.00030 2.63675 R25 2.63939 -0.00042 -0.00030 -0.00022 -0.00052 2.63887 R26 2.06194 -0.00011 -0.00029 0.00033 0.00004 2.06198 R27 2.06521 0.00014 0.00019 -0.00011 0.00008 2.06530 R28 2.06541 0.00006 0.00008 0.00002 0.00010 2.06550 R29 2.61653 0.00005 -0.00036 0.00062 0.00025 2.61678 R30 2.62867 0.00005 -0.00046 0.00069 0.00024 2.62891 R31 2.04864 0.00009 0.00018 -0.00014 0.00005 2.04869 R32 2.59419 0.00009 -0.00025 0.00058 0.00033 2.59452 R33 2.77711 -0.00007 0.00005 -0.00029 -0.00024 2.77687 R34 2.62024 -0.00010 0.00036 -0.00071 -0.00034 2.61989 R35 2.04752 -0.00006 -0.00011 0.00001 -0.00010 2.04742 R36 2.61886 -0.00014 0.00019 -0.00050 -0.00031 2.61855 R37 2.04886 -0.00008 -0.00003 -0.00014 -0.00017 2.04869 R38 2.04302 0.00004 0.00025 -0.00035 -0.00010 2.04293 R39 2.04248 -0.00011 -0.00018 -0.00000 -0.00018 2.04230 R40 2.65129 -0.00030 -0.00106 0.00102 -0.00004 2.65125 R41 2.65083 -0.00060 -0.00056 -0.00026 -0.00082 2.65001 R42 2.04368 -0.00004 -0.00008 -0.00009 -0.00016 2.04351 R43 2.61618 0.00011 -0.00009 0.00035 0.00026 2.61644 R44 2.04992 0.00011 0.00051 -0.00054 -0.00003 2.04989 R45 2.61753 0.00025 -0.00001 0.00043 0.00042 2.61795 R46 2.04852 0.00014 0.00030 -0.00012 0.00018 2.04870 R47 2.65065 -0.00042 -0.00062 0.00014 -0.00048 2.65017 R48 2.04979 -0.00000 0.00016 -0.00025 -0.00009 2.04971 R49 2.64840 -0.00028 -0.00056 0.00035 -0.00021 2.64819 R50 2.05009 -0.00004 0.00017 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3.14002 D116 -0.00007 -0.00000 0.00015 -0.00024 -0.00009 -0.00016 D117 -0.00061 -0.00000 -0.00030 0.00029 -0.00001 -0.00062 D118 -3.14062 -0.00000 -0.00022 0.00035 0.00013 -3.14048 D119 3.13695 -0.00000 -0.00045 0.00044 -0.00001 3.13694 D120 -0.00306 -0.00000 -0.00036 0.00050 0.00014 -0.00292 D121 0.00188 0.00000 0.00015 -0.00020 -0.00005 0.00183 D122 -3.14129 -0.00000 0.00006 -0.00026 -0.00020 -3.14149 D123 -3.14126 0.00000 0.00026 -0.00016 0.00009 -3.14116 D124 -0.00125 0.00000 0.00017 -0.00022 -0.00005 -0.00130 Item Value Threshold Converged? Maximum Force 0.000763 0.000002 NO RMS Force 0.000203 0.000001 NO Maximum Displacement 0.147272 0.000006 NO RMS Displacement 0.021305 0.000004 NO Predicted change in Energy=-4.578293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745450 -1.701655 2.564673 2 9 0 -3.550553 -1.119754 1.741757 3 9 0 -7.013697 -1.081689 -1.398622 4 8 0 -0.868379 0.264714 -1.277079 5 7 0 -2.118117 2.033302 0.706310 6 7 0 1.548925 -1.022937 0.230136 7 7 0 -1.827904 2.728342 -0.413260 8 7 0 -3.509329 3.722814 0.712124 9 7 0 8.652306 0.952318 -1.648275 10 6 0 -1.551843 -0.217248 -0.148733 11 6 0 -0.885309 -1.567553 0.255805 12 6 0 -1.411723 0.804440 1.002758 13 6 0 -3.031891 -0.454921 -0.472964 14 6 0 -0.799850 -2.524585 -0.934450 15 6 0 0.476929 -1.384756 0.867753 16 6 0 -3.958345 -0.890164 0.475263 17 6 0 -3.520970 -0.243804 -1.763797 18 6 0 2.647642 -0.969149 1.057614 19 6 0 -5.297096 -1.108090 0.196406 20 6 0 -4.856526 -0.448493 -2.095032 21 6 0 -3.123226 2.634430 1.359129 22 6 0 2.396916 -1.304219 2.365238 23 6 0 -5.723094 -0.877896 -1.102674 24 6 0 3.944308 -0.565907 0.496042 25 6 0 -2.690730 3.729816 -0.364882 26 6 0 5.123646 -0.614525 1.254426 27 6 0 4.013292 -0.119681 -0.831601 28 6 0 6.335107 -0.224491 0.709228 29 6 0 5.219579 0.271930 -1.389039 30 6 0 6.389348 0.222362 -0.618979 31 6 0 7.636755 0.624538 -1.186526 32 1 0 -1.529617 -2.010593 1.021237 33 1 0 -0.352311 1.037861 1.136544 34 1 0 -1.812242 0.411457 1.936983 35 1 0 -0.144361 -2.115308 -1.704802 36 1 0 -1.789873 -2.691575 -1.366209 37 1 0 -0.398796 -3.488495 -0.610842 38 1 0 -1.056750 1.220740 -1.340355 39 1 0 -2.820690 0.083586 -2.523889 40 1 0 -5.978800 -1.445033 0.968166 41 1 0 -5.223151 -0.281651 -3.101542 42 1 0 -3.527137 2.257110 2.288213 43 1 0 3.076866 -1.333350 3.204771 44 1 0 -2.721334 4.488544 -1.134804 45 1 0 5.102396 -0.966776 2.280175 46 1 0 3.103014 -0.083320 -1.419306 47 1 0 7.241015 -0.267084 1.304205 48 1 0 5.261744 0.617214 -2.416520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412646 0.000000 3 F 8.734783 4.675125 0.000000 4 O 4.607614 4.268979 6.292258 0.000000 5 N 5.059984 3.614663 6.172569 2.936593 0.000000 6 N 2.560525 5.319685 8.716353 3.126196 4.797347 7 N 5.925801 4.734920 6.509972 2.781427 1.349349 8 N 7.138623 4.950990 6.310236 4.784349 2.188596 9 N 9.344029 12.833378 15.799468 9.552698 11.077663 10 C 3.852738 2.895395 5.669332 1.404484 2.473205 11 C 2.829881 3.084170 6.366344 2.388980 3.832614 12 C 3.656978 2.970394 6.380143 2.405032 1.448094 13 C 5.004987 2.369810 4.135754 2.417698 2.901193 14 C 3.912675 4.086809 6.396038 2.811099 5.020384 15 C 1.747016 4.129737 7.831845 3.021739 4.294584 16 C 5.210551 1.350190 3.589332 3.735283 3.462149 17 C 6.250066 3.613457 3.610339 2.744399 3.640692 18 C 2.534981 6.237657 9.969315 4.397228 5.643633 19 C 6.517160 2.332093 2.343402 4.865109 4.498250 20 C 7.393605 4.108175 2.353575 4.133162 4.637424 21 C 5.934780 3.797750 6.045701 4.201128 1.340810 22 C 1.710284 5.982905 10.137841 5.137137 5.854624 23 C 7.481315 3.587368 1.339692 4.990414 4.974269 24 C 3.975154 7.617840 11.132549 5.195752 6.599477 25 C 7.063321 5.356823 6.550362 4.019949 2.086503 26 C 4.697574 8.702556 12.432699 6.563988 7.730107 27 C 4.971530 8.051961 11.083387 4.917003 6.677925 28 C 6.071981 9.979674 13.541358 7.488320 8.749550 29 C 6.288458 9.415619 12.307941 6.088991 7.831648 30 C 6.759517 10.304173 13.488885 7.287626 8.798458 31 C 8.183688 11.695010 14.750998 8.513223 10.036183 32 H 2.766508 2.323129 6.065782 3.300986 4.098609 33 H 3.278655 3.905168 7.435968 2.586437 2.072215 34 H 3.376541 2.324746 6.356955 3.352999 2.058761 35 H 4.380786 4.946923 6.953409 2.524214 5.188462 36 H 4.781175 3.902573 5.466363 3.097860 5.169869 37 H 3.819161 4.591213 7.083095 3.840697 5.931374 38 H 5.199765 4.603953 6.386689 0.976460 2.444503 39 H 6.465130 4.491822 4.495042 2.323545 3.837862 40 H 6.915940 2.569169 2.608586 5.837873 5.203101 41 H 8.351442 5.192065 2.597316 4.753022 5.431388 42 H 5.831231 3.420873 6.074243 4.873392 2.130222 43 H 2.445583 6.790341 11.093874 6.181080 6.675665 44 H 8.001455 6.357296 7.037149 4.614588 3.127584 45 H 4.427637 8.671034 12.662799 7.058384 7.975797 46 H 4.903999 7.438849 10.165875 3.989150 6.021506 47 H 6.770461 10.834041 14.531541 8.526905 9.656221 48 H 7.112408 9.897722 12.434181 6.245077 8.137550 6 7 8 9 10 6 N 0.000000 7 N 5.088127 0.000000 8 N 6.952726 2.254474 0.000000 9 N 7.608422 10.701137 12.694586 0.000000 10 C 3.226057 2.970301 4.482958 10.379845 0.000000 11 C 2.494546 4.448691 5.922980 10.046959 1.559244 12 C 3.563943 2.424812 3.605735 10.408387 1.545773 13 C 4.669141 3.403868 4.368735 11.827179 1.533674 14 C 3.021250 5.377897 7.005888 10.096616 2.550813 15 C 1.298708 4.885778 6.480875 8.867305 2.551908 16 C 5.514322 4.292068 4.640828 12.920243 2.575546 17 C 5.503331 3.677509 4.675935 12.232445 2.546880 18 C 1.376515 5.988775 7.748688 6.860748 4.433543 19 C 6.846634 5.208186 5.176843 14.220898 3.865183 20 C 6.838581 4.700339 5.205272 13.588613 3.842197 21 C 6.039864 2.197281 1.323734 12.269358 3.588170 22 C 2.314491 6.467667 7.930169 7.767249 4.805649 23 C 7.394571 5.352826 5.418558 14.501706 4.329641 24 C 2.453047 6.708005 8.602123 5.391508 5.544815 25 C 6.396670 1.322784 1.352811 11.748449 4.113769 26 C 3.740936 7.891767 9.676511 4.830333 6.832923 27 C 2.831300 6.511974 8.587064 4.830796 5.607723 28 C 4.875918 8.752939 10.606325 3.508862 7.933481 29 C 4.215698 7.526826 9.618592 3.509095 6.901435 30 C 5.069661 8.593340 10.583421 2.590997 7.967239 31 C 6.463960 9.726443 11.723454 1.162754 9.285254 32 H 3.328472 4.960268 6.073447 10.935113 2.141356 33 H 2.946721 2.727085 4.166037 9.425798 2.160119 34 H 4.033393 3.300280 3.917329 11.074899 2.193922 35 H 2.793650 5.288038 7.158785 9.316377 2.829308 36 H 4.059586 5.503186 6.958475 11.063300 2.767887 37 H 3.252666 6.382041 7.964209 10.135064 3.499159 38 H 3.780221 1.930556 4.060564 9.717645 1.932069 39 H 5.282290 3.526346 4.918331 11.539109 2.709583 40 H 7.575586 6.046101 5.733278 15.055309 4.727882 41 H 7.583574 5.273957 5.789384 14.005819 4.711870 42 H 6.384419 3.226052 2.152362 12.866129 3.995366 43 H 3.358484 7.324224 8.669259 7.737045 5.823798 44 H 7.104548 2.101702 2.149051 11.921755 4.948184 45 H 4.102800 8.302864 9.930400 5.631830 7.123222 46 H 2.453311 5.764678 7.921661 5.649745 4.827006 47 H 5.841646 9.703997 11.482149 3.492251 8.912231 48 H 4.845607 7.663747 9.816562 3.492622 7.229395 11 12 13 14 15 11 C 0.000000 12 C 2.541929 0.000000 13 C 2.525247 2.527586 0.000000 14 C 1.529680 3.899945 3.078715 0.000000 15 C 1.504523 2.894445 3.869617 2.485420 0.000000 16 C 3.154452 3.104065 1.395309 3.825534 4.479992 17 C 3.574607 3.633396 1.396431 3.646131 4.920369 18 C 3.671884 4.430245 5.904592 4.274682 2.218281 19 C 4.436045 4.405008 2.450681 4.848764 5.819503 20 C 4.748610 4.799251 2.441401 4.702523 6.172554 21 C 4.886947 2.530831 3.592908 6.105245 5.418156 22 C 3.910506 4.561637 6.184550 4.753583 2.436246 23 C 5.072007 5.084389 2.796071 5.194055 6.525318 24 C 4.938239 5.551727 7.044050 5.328204 3.582093 25 C 5.630889 3.473344 4.200011 6.558762 6.141034 26 C 6.165472 6.692372 8.337994 6.597523 4.725965 27 C 5.222555 5.800832 7.062267 5.381494 4.122387 28 C 7.358248 7.820372 9.444116 7.674615 5.974076 29 C 6.584745 7.069542 8.333923 6.652869 5.507308 30 C 7.542525 7.989090 9.446681 7.702585 6.304752 31 C 8.916903 9.311298 10.746833 9.008708 7.714948 32 H 1.094213 2.817561 2.628608 2.149758 2.107477 33 H 2.801423 1.093040 3.463966 4.144916 2.574677 34 H 2.757181 1.089784 2.836547 4.229706 3.099990 35 H 2.166338 4.178758 3.551358 1.091153 2.745497 36 H 2.170851 4.239944 2.709819 1.092907 3.440459 37 H 2.162820 4.696703 4.019300 1.093018 2.716406 38 H 3.217406 2.406135 2.731555 3.776006 3.743864 39 H 3.768111 3.865496 2.130937 3.662331 4.953136 40 H 5.144523 5.091122 3.426580 5.622002 6.456792 41 H 5.634021 5.705423 3.426523 5.412266 7.032997 42 H 5.073262 2.870126 3.901856 6.378735 5.595842 43 H 4.944703 5.437503 7.184309 5.794922 3.496279 44 H 6.479282 4.456105 4.997231 7.274353 6.981029 45 H 6.349143 6.870426 8.602814 6.899065 4.854337 46 H 4.573365 5.199746 6.218578 4.628953 3.717620 47 H 8.296234 8.724042 10.427187 8.646583 6.869682 48 H 7.049879 7.500778 8.585527 6.986441 6.139119 16 17 18 19 20 16 C 0.000000 17 C 2.371175 0.000000 18 C 6.632077 6.821896 0.000000 19 C 1.384740 2.782806 7.992487 0.000000 20 C 2.758299 1.391159 8.156151 2.424842 0.000000 21 C 3.728459 4.265571 6.810258 4.481528 4.943679 22 C 6.643252 7.293476 1.372959 7.996257 8.557961 23 C 2.367355 2.385059 8.645484 1.386388 1.385677 24 C 7.909330 7.806471 1.469458 9.262142 9.175081 25 C 4.863837 4.293706 7.252722 5.523905 5.014215 26 C 9.119520 9.163869 2.509001 10.485937 10.528545 27 C 8.114711 7.592727 2.481074 9.418974 8.965380 28 C 10.317607 10.161617 3.778000 11.676980 11.539787 29 C 9.437180 8.763767 3.760485 10.724670 10.126466 30 C 10.464695 9.987108 4.269780 11.790162 11.362150 31 C 11.811105 11.206341 5.698004 13.122461 12.572145 32 H 2.729866 3.852719 4.305279 3.960903 4.818673 33 H 4.142229 4.482749 3.610269 5.471733 5.739362 34 H 2.904583 4.128546 4.750782 4.181248 5.124873 35 H 4.560716 3.861022 4.091444 5.583883 5.013486 36 H 3.367250 3.024295 5.341649 4.153289 3.868716 37 H 4.538870 4.648150 4.290878 5.505572 5.596051 38 H 4.021398 2.897684 4.926296 5.075985 4.218314 39 H 3.352217 1.084120 6.621033 3.866870 2.147476 40 H 2.152457 3.866200 8.640022 1.083450 3.411125 41 H 3.842336 2.165274 8.928640 3.400725 1.084118 42 H 3.657604 4.761659 7.074675 4.339699 5.319812 43 H 7.559156 8.330980 2.219720 8.900800 9.581732 44 H 5.749175 4.840471 7.963605 6.303093 5.464010 45 H 9.239081 9.551903 2.742349 10.607144 10.889958 46 H 7.355486 6.634877 2.669680 8.615249 7.996513 47 H 11.247268 11.190777 4.653254 12.615020 12.567347 48 H 9.779808 8.848924 4.628140 11.013317 10.179316 21 22 23 24 25 21 C 0.000000 22 C 6.855449 0.000000 23 C 5.015597 8.839838 0.000000 24 C 7.806222 2.536419 9.803666 0.000000 25 C 2.087855 7.660236 5.565121 7.950984 0.000000 26 C 8.864399 3.024010 11.103020 1.402979 9.086249 27 C 7.957029 3.773007 9.769625 1.402324 7.744698 28 C 9.902315 4.406532 12.211065 2.424445 9.912415 29 C 9.095945 4.954419 11.006643 2.425246 8.693610 30 C 10.010996 5.213014 12.171925 2.800511 9.737279 31 C 11.238203 6.617480 13.444325 4.228754 10.815488 32 H 4.922397 4.209866 4.835209 5.685666 6.018455 33 H 3.205705 3.814877 6.126134 4.630685 3.868992 34 H 2.644655 4.565519 5.118272 6.014102 4.133017 35 H 6.389156 4.866332 5.745955 4.895056 6.514971 36 H 6.129570 5.777340 4.339252 6.392751 6.561132 37 H 6.985235 4.630780 5.950233 5.350631 7.577431 38 H 3.681855 5.659916 5.122063 5.619167 3.149110 39 H 4.655767 7.283748 3.371683 7.436868 4.239480 40 H 4.994915 8.492601 2.162270 9.973155 6.274351 41 H 5.728071 9.433809 2.144976 9.852192 5.476707 42 H 1.081070 6.912555 5.113570 8.185585 3.147595 43 H 7.588861 1.080739 9.808201 2.945953 8.464233 44 H 3.133522 8.485451 6.149005 8.522787 1.081380 45 H 9.026509 2.727769 11.342081 2.164486 9.475606 46 H 7.339749 4.038805 8.867456 2.146911 7.015645 47 H 10.762866 5.066235 13.199783 3.407448 10.835156 48 H 9.414478 5.896130 11.163700 3.408582 8.782901 26 27 28 29 30 26 C 0.000000 27 C 2.414387 0.000000 28 C 1.384560 2.788541 0.000000 29 C 2.789788 1.385361 2.427666 0.000000 30 C 2.410815 2.409947 1.402409 1.401360 0.000000 31 C 3.716079 3.716089 2.451330 2.451139 1.428243 32 H 6.802153 6.142670 8.071022 7.521369 8.389660 33 H 5.721047 4.926661 6.818921 6.165321 7.014048 34 H 7.044506 6.471786 8.263843 7.780000 8.592717 35 H 6.225856 4.693729 7.168419 5.879665 7.023751 36 H 7.679753 6.370021 8.741237 7.610210 8.714874 37 H 6.498945 5.555552 7.598799 6.805330 7.736241 38 H 6.949703 5.268859 7.805704 6.347827 7.547285 39 H 8.824709 7.043327 9.714760 8.122147 9.405995 40 H 11.137145 10.239024 12.376957 11.571865 12.580553 41 H 11.231271 9.512662 12.170396 10.596684 11.885591 42 H 9.173389 8.499438 10.291521 9.693718 10.532267 43 H 2.917167 4.317660 4.251286 5.317070 5.292810 44 H 9.658853 8.165957 10.374597 8.994585 10.073277 45 H 1.084755 3.403949 2.130361 3.874437 3.387534 46 H 3.393226 1.084125 3.872597 2.146384 3.396168 47 H 2.146263 3.873189 1.084658 3.410323 2.159520 48 H 3.874544 2.147932 3.410406 1.084765 2.158368 31 32 33 34 35 31 C 0.000000 32 H 9.789816 0.000000 33 H 8.330226 3.269926 0.000000 34 H 9.954158 2.604763 1.778900 0.000000 35 H 8.265660 3.059606 4.249584 4.735923 0.000000 36 H 9.994508 2.496271 4.715830 4.532151 1.776073 37 H 9.045359 2.475204 4.852156 4.868149 1.774014 38 H 8.715282 4.030165 2.581609 3.459285 3.477714 39 H 10.556482 4.315133 4.516891 4.585177 3.559322 40 H 13.939482 4.485298 6.152275 4.663193 6.452496 41 H 13.033251 5.799028 6.589959 6.123841 5.577390 42 H 11.805575 4.879406 3.590603 2.543750 6.819486 43 H 6.626417 5.142584 4.653973 5.343690 5.923823 44 H 11.055461 6.950358 4.762195 5.185071 7.111719 45 H 4.579659 6.830672 5.922862 7.059004 6.687872 46 H 4.594568 5.579597 4.441698 5.972372 3.841345 47 H 2.674946 8.946725 7.706464 9.100675 8.186198 48 H 2.674624 8.052709 6.657238 8.308827 6.099114 36 37 38 39 40 36 H 0.000000 37 H 1.772218 0.000000 38 H 3.980496 4.810612 0.000000 39 H 3.178730 4.720708 2.409431 0.000000 40 H 4.954825 6.148614 6.054931 4.950231 0.000000 41 H 4.539439 6.305698 4.766325 2.497779 4.299649 42 H 6.392369 7.155629 4.510364 5.327252 4.632390 43 H 6.813500 5.593191 6.653445 8.343046 9.328449 44 H 7.243982 8.324774 3.673096 4.619858 7.088082 45 H 7.985889 6.706725 7.471850 9.325105 11.168841 46 H 5.544921 4.950909 4.360096 6.028119 9.488605 47 H 9.724515 8.509501 8.835169 10.771034 13.276445 48 H 7.859805 7.222120 6.437837 8.100742 11.918842 41 42 43 44 45 41 H 0.000000 42 H 6.194451 0.000000 43 H 10.476924 7.572605 0.000000 44 H 5.734274 4.164812 9.292227 0.000000 45 H 11.664013 9.212077 2.256552 10.130812 0.000000 46 H 8.496721 7.948724 4.790131 7.409851 4.296998 47 H 13.219918 11.103735 4.699916 11.305448 2.452708 48 H 10.545626 10.102881 6.338556 8.964347 4.959169 46 47 48 46 H 0.000000 47 H 4.957251 0.000000 48 H 2.478971 4.306191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2774362 0.0625249 0.0595754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7399128986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.001248 -0.002229 0.000321 Rot= 1.000000 -0.000019 0.000099 0.000010 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1625 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3149 594. Error on total polarization charges = 0.00970 SCF Done: E(RPBE1PBE) = -1793.74921535 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000241711 -0.000058369 0.000050158 2 9 0.000271671 0.000162007 0.000313389 3 9 0.000476366 0.000091195 0.000149434 4 8 -0.000116518 0.000483695 0.000187683 5 7 0.000007506 -0.000620275 0.000056771 6 7 -0.000266247 -0.000248980 0.000497070 7 7 -0.000092321 0.000203898 0.000446464 8 7 0.000652689 -0.000781154 -0.000225647 9 7 -0.000376743 -0.000123443 0.000170581 10 6 0.000274516 0.000046208 -0.000183345 11 6 0.000161126 -0.000224558 -0.000136112 12 6 -0.000449400 0.000370537 -0.000104313 13 6 0.000047304 -0.000163958 -0.000096048 14 6 -0.000041142 0.000006184 -0.000127932 15 6 0.000386765 -0.000066213 -0.000292800 16 6 -0.000087269 0.000031580 -0.000310155 17 6 -0.000056126 -0.000004200 -0.000014632 18 6 -0.000053547 0.000233500 -0.000019653 19 6 0.000218285 0.000058879 0.000007031 20 6 0.000145950 -0.000060592 0.000186240 21 6 -0.000004838 0.000526506 0.000211926 22 6 0.000203101 -0.000022887 -0.000029005 23 6 -0.000705517 -0.000088280 -0.000322177 24 6 0.000255802 -0.000022869 0.000003791 25 6 -0.000267357 0.000556663 -0.000473925 26 6 -0.000059285 0.000145261 -0.000333118 27 6 -0.000055852 0.000001066 -0.000077089 28 6 -0.000408647 -0.000041408 -0.000110679 29 6 0.000031611 -0.000163519 0.000540639 30 6 0.000042447 0.000032569 -0.000107948 31 6 0.000605328 0.000199784 -0.000233348 32 1 0.000064612 -0.000086443 0.000104796 33 1 0.000024294 -0.000123204 -0.000071133 34 1 -0.000255763 -0.000152238 0.000143646 35 1 -0.000056512 0.000108903 0.000207082 36 1 -0.000155297 0.000058915 -0.000036113 37 1 -0.000024458 -0.000034074 0.000028931 38 1 -0.000126896 -0.000155137 -0.000147706 39 1 0.000146817 -0.000015587 0.000097931 40 1 -0.000008382 0.000002586 -0.000048272 41 1 -0.000061176 -0.000010966 0.000050004 42 1 -0.000078900 -0.000060946 0.000069971 43 1 0.000050593 -0.000008525 -0.000092560 44 1 -0.000014792 0.000075162 -0.000025058 45 1 -0.000054379 -0.000060157 0.000112362 46 1 -0.000141338 -0.000065502 0.000099369 47 1 0.000100228 0.000043626 -0.000092736 48 1 0.000093398 0.000024759 -0.000023765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781154 RMS 0.000227462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640565 RMS 0.000158866 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.49D-05 DEPred=-4.58D-05 R= 3.24D-01 Trust test= 3.24D-01 RLast= 9.30D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00331 0.00390 0.00675 0.00704 0.00871 Eigenvalues --- 0.00964 0.01160 0.01268 0.01496 0.01687 Eigenvalues --- 0.01697 0.01698 0.01729 0.01793 0.01821 Eigenvalues --- 0.01986 0.02072 0.02077 0.02138 0.02145 Eigenvalues --- 0.02169 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02270 0.02282 0.02350 0.02410 0.02505 Eigenvalues --- 0.02555 0.02572 0.02895 0.03843 0.04785 Eigenvalues --- 0.04843 0.05103 0.05509 0.05617 0.05686 Eigenvalues --- 0.05848 0.06679 0.07399 0.09333 0.12798 Eigenvalues --- 0.14479 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16055 0.16155 0.16959 Eigenvalues --- 0.17290 0.18807 0.19027 0.21970 0.22321 Eigenvalues --- 0.22572 0.22969 0.23248 0.23619 0.23991 Eigenvalues --- 0.24051 0.24296 0.24816 0.24867 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.25161 0.25380 Eigenvalues --- 0.26296 0.27270 0.27839 0.29287 0.29575 Eigenvalues --- 0.29768 0.31421 0.32353 0.33464 0.34358 Eigenvalues --- 0.34437 0.34453 0.34539 0.34801 0.35024 Eigenvalues --- 0.35349 0.35387 0.35407 0.35452 0.35483 Eigenvalues --- 0.35514 0.35605 0.35797 0.35834 0.35915 Eigenvalues --- 0.35951 0.39790 0.41141 0.41679 0.42392 Eigenvalues --- 0.42947 0.43066 0.44603 0.45569 0.45779 Eigenvalues --- 0.46513 0.46728 0.47293 0.47611 0.47633 Eigenvalues --- 0.48083 0.48133 0.48312 0.49164 0.52156 Eigenvalues --- 0.52945 0.53396 0.55315 0.57006 0.59195 Eigenvalues --- 0.61462 0.64865 1.26669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.76776357D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40055 0.39315 0.18818 0.06500 -0.04688 Iteration 1 RMS(Cart)= 0.01927348 RMS(Int)= 0.00007040 Iteration 2 RMS(Cart)= 0.00013545 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30138 0.00007 0.00067 -0.00013 0.00054 3.30192 R2 3.23197 0.00034 0.00017 0.00073 0.00089 3.23286 R3 2.55149 0.00035 0.00022 0.00050 0.00072 2.55221 R4 2.53165 -0.00051 -0.00036 -0.00056 -0.00092 2.53073 R5 2.65409 -0.00004 0.00020 -0.00084 -0.00065 2.65344 R6 1.84524 -0.00012 -0.00005 -0.00002 -0.00007 1.84517 R7 2.54990 0.00024 0.00075 -0.00068 0.00007 2.54997 R8 2.73650 -0.00019 -0.00035 -0.00001 -0.00035 2.73615 R9 2.53376 -0.00002 -0.00016 0.00056 0.00039 2.53416 R10 2.45420 -0.00051 -0.00014 -0.00068 -0.00082 2.45338 R11 2.60124 -0.00019 0.00056 -0.00098 -0.00042 2.60081 R12 2.49970 0.00000 -0.00023 0.00037 0.00014 2.49984 R13 2.50149 -0.00019 0.00045 -0.00119 -0.00074 2.50075 R14 2.55644 -0.00024 0.00039 -0.00089 -0.00050 2.55594 R15 2.19729 -0.00043 0.00007 -0.00034 -0.00028 2.19701 R16 2.94654 0.00038 0.00186 -0.00113 0.00072 2.94727 R17 2.92109 -0.00004 0.00052 -0.00045 0.00006 2.92115 R18 2.89822 -0.00038 0.00030 -0.00093 -0.00063 2.89759 R19 2.89068 -0.00016 0.00039 -0.00073 -0.00035 2.89033 R20 2.84314 0.00011 0.00039 -0.00040 -0.00001 2.84312 R21 2.06776 0.00007 -0.00037 0.00076 0.00038 2.06815 R22 2.06555 -0.00001 -0.00011 0.00013 0.00002 2.06557 R23 2.05939 0.00027 -0.00004 0.00035 0.00031 2.05971 R24 2.63675 -0.00033 -0.00020 -0.00025 -0.00045 2.63630 R25 2.63887 -0.00022 0.00047 -0.00079 -0.00032 2.63856 R26 2.06198 -0.00014 -0.00007 -0.00017 -0.00024 2.06174 R27 2.06530 0.00014 -0.00004 0.00027 0.00022 2.06552 R28 2.06550 0.00003 -0.00009 0.00016 0.00006 2.06557 R29 2.61678 -0.00008 -0.00020 0.00006 -0.00014 2.61664 R30 2.62891 0.00001 -0.00016 0.00007 -0.00009 2.62881 R31 2.04869 0.00002 -0.00004 0.00012 0.00008 2.04877 R32 2.59452 -0.00008 -0.00029 0.00020 -0.00009 2.59443 R33 2.77687 0.00003 0.00023 -0.00020 0.00003 2.77690 R34 2.61989 0.00009 0.00029 -0.00015 0.00015 2.62004 R35 2.04742 -0.00003 0.00010 -0.00017 -0.00007 2.04736 R36 2.61855 -0.00001 0.00026 -0.00024 0.00002 2.61857 R37 2.04869 -0.00003 0.00016 -0.00021 -0.00005 2.04863 R38 2.04293 0.00011 0.00009 0.00009 0.00017 2.04310 R39 2.04230 -0.00004 0.00018 -0.00029 -0.00011 2.04219 R40 2.65125 -0.00027 0.00013 -0.00065 -0.00052 2.65073 R41 2.65001 -0.00021 0.00081 -0.00121 -0.00040 2.64961 R42 2.04351 0.00007 0.00019 -0.00015 0.00004 2.04356 R43 2.61644 -0.00005 -0.00024 0.00020 -0.00004 2.61640 R44 2.04989 0.00013 -0.00000 0.00028 0.00027 2.05016 R45 2.61795 0.00005 -0.00038 0.00046 0.00008 2.61803 R46 2.04870 0.00006 -0.00020 0.00036 0.00017 2.04886 R47 2.65017 -0.00017 0.00050 -0.00086 -0.00036 2.64981 R48 2.04971 0.00003 0.00007 0.00000 0.00007 2.04978 R49 2.64819 -0.00019 0.00024 -0.00057 -0.00033 2.64786 R50 2.04991 0.00003 0.00015 -0.00009 0.00007 2.04997 R51 2.69899 0.00025 -0.00035 0.00084 0.00049 2.69948 A1 1.56380 -0.00007 0.00034 -0.00069 -0.00034 1.56345 A2 1.86938 0.00008 0.00113 -0.00036 0.00077 1.87014 A3 2.09676 -0.00014 -0.00003 0.00010 0.00006 2.09683 A4 1.91163 -0.00022 -0.00008 -0.00060 -0.00067 1.91095 A5 2.27373 0.00036 0.00015 0.00055 0.00069 2.27443 A6 1.95476 0.00034 0.00049 0.00025 0.00074 1.95550 A7 1.79193 0.00040 0.00168 -0.00095 0.00073 1.79266 A8 1.78942 0.00064 0.00247 -0.00161 0.00085 1.79027 A9 1.87296 0.00004 0.00139 -0.00084 0.00055 1.87351 A10 1.90450 -0.00005 0.00094 -0.00051 0.00043 1.90493 A11 1.93152 0.00007 -0.00044 0.00023 -0.00021 1.93131 A12 1.91811 0.00036 -0.00006 0.00140 0.00134 1.91945 A13 1.91046 -0.00024 -0.00078 -0.00099 -0.00177 1.90869 A14 1.92558 -0.00017 -0.00098 0.00069 -0.00030 1.92529 A15 1.94315 -0.00047 0.00003 -0.00186 -0.00183 1.94132 A16 1.96856 0.00028 0.00107 -0.00046 0.00060 1.96916 A17 1.85502 0.00013 -0.00046 0.00099 0.00054 1.85556 A18 1.91975 0.00012 0.00018 -0.00020 -0.00002 1.91973 A19 1.90063 0.00006 -0.00057 0.00092 0.00036 1.90099 A20 1.87320 -0.00011 -0.00035 0.00081 0.00047 1.87367 A21 1.94354 0.00009 0.00034 0.00028 0.00061 1.94416 A22 1.89298 -0.00007 -0.00059 0.00067 0.00008 1.89306 A23 1.87782 0.00010 0.00021 0.00008 0.00030 1.87812 A24 1.89672 -0.00011 0.00011 -0.00124 -0.00112 1.89560 A25 1.94651 -0.00010 -0.00023 -0.00022 -0.00045 1.94606 A26 1.90530 0.00009 0.00013 0.00049 0.00062 1.90591 A27 2.14770 -0.00040 -0.00025 0.00009 -0.00016 2.14754 A28 2.10596 0.00023 0.00031 -0.00040 -0.00008 2.10587 A29 2.02952 0.00018 -0.00006 0.00029 0.00024 2.02976 A30 1.92648 -0.00027 -0.00007 -0.00163 -0.00170 1.92478 A31 1.93091 -0.00006 0.00005 -0.00022 -0.00017 1.93074 A32 1.91970 0.00005 -0.00006 0.00050 0.00044 1.92014 A33 1.89925 0.00013 0.00005 0.00035 0.00040 1.89966 A34 1.89587 0.00012 0.00017 0.00041 0.00058 1.89645 A35 1.89083 0.00004 -0.00013 0.00063 0.00050 1.89133 A36 1.98291 -0.00008 -0.00066 0.00051 -0.00014 1.98277 A37 2.10854 0.00029 0.00050 0.00025 0.00075 2.10929 A38 2.19140 -0.00021 0.00010 -0.00067 -0.00057 2.19083 A39 2.08284 -0.00026 -0.00025 -0.00011 -0.00036 2.08248 A40 2.04219 0.00029 0.00006 0.00036 0.00043 2.04262 A41 2.15815 -0.00003 0.00019 -0.00026 -0.00007 2.15809 A42 2.13422 -0.00011 -0.00004 -0.00022 -0.00025 2.13397 A43 2.05728 -0.00013 -0.00027 -0.00082 -0.00109 2.05619 A44 2.09165 0.00023 0.00031 0.00103 0.00134 2.09299 A45 2.00120 -0.00010 -0.00006 -0.00026 -0.00031 2.00088 A46 2.07752 -0.00016 0.00058 -0.00130 -0.00071 2.07681 A47 2.20445 0.00026 -0.00052 0.00155 0.00103 2.20548 A48 2.04838 0.00003 -0.00004 0.00027 0.00023 2.04861 A49 2.11040 0.00002 0.00007 0.00010 0.00017 2.11057 A50 2.12441 -0.00005 -0.00003 -0.00037 -0.00040 2.12401 A51 2.06628 0.00006 0.00002 0.00037 0.00039 2.06667 A52 2.12125 0.00004 0.00016 0.00015 0.00031 2.12156 A53 2.09565 -0.00011 -0.00018 -0.00052 -0.00070 2.09495 A54 1.92762 -0.00021 -0.00147 0.00145 -0.00002 1.92760 A55 2.14365 0.00012 0.00013 -0.00001 0.00012 2.14377 A56 2.21186 0.00010 0.00135 -0.00142 -0.00008 2.21179 A57 1.92209 -0.00008 -0.00012 0.00018 0.00006 1.92215 A58 2.10676 0.00013 0.00036 0.00008 0.00045 2.10721 A59 2.25432 -0.00005 -0.00024 -0.00027 -0.00051 2.25381 A60 2.06889 0.00003 0.00012 0.00002 0.00014 2.06903 A61 2.08449 0.00011 -0.00004 0.00043 0.00039 2.08488 A62 2.12981 -0.00014 -0.00008 -0.00046 -0.00054 2.12927 A63 2.12429 0.00020 -0.00082 0.00159 0.00077 2.12506 A64 2.08580 -0.00018 0.00045 -0.00119 -0.00074 2.08506 A65 2.07309 -0.00002 0.00037 -0.00039 -0.00003 2.07307 A66 2.00413 -0.00060 -0.00260 0.00172 -0.00088 2.00325 A67 2.12189 0.00033 0.00110 -0.00048 0.00062 2.12251 A68 2.15715 0.00027 0.00150 -0.00125 0.00025 2.15741 A69 2.10934 0.00003 -0.00023 0.00028 0.00006 2.10940 A70 2.10126 -0.00007 0.00008 -0.00044 -0.00036 2.10090 A71 2.07256 0.00004 0.00015 0.00016 0.00031 2.07286 A72 2.11033 -0.00010 -0.00010 -0.00032 -0.00042 2.10991 A73 2.07442 -0.00013 0.00016 -0.00105 -0.00089 2.07353 A74 2.09844 0.00023 -0.00006 0.00137 0.00131 2.09975 A75 2.09040 0.00014 -0.00023 0.00070 0.00047 2.09087 A76 2.09870 0.00007 -0.00017 0.00076 0.00059 2.09929 A77 2.09408 -0.00021 0.00040 -0.00145 -0.00106 2.09302 A78 2.08947 0.00021 -0.00039 0.00124 0.00086 2.09033 A79 2.10012 -0.00001 0.00005 0.00010 0.00015 2.10027 A80 2.09359 -0.00020 0.00034 -0.00135 -0.00100 2.09259 A81 2.09372 -0.00027 0.00058 -0.00151 -0.00094 2.09279 A82 2.09422 0.00008 -0.00031 0.00057 0.00026 2.09449 A83 2.09524 0.00018 -0.00026 0.00094 0.00068 2.09591 A84 3.14143 -0.00000 0.00013 -0.00054 -0.00041 3.14102 A85 3.14114 0.00001 0.00015 -0.00011 0.00004 3.14118 D1 0.00665 0.00000 0.00006 -0.00023 -0.00017 0.00648 D2 3.12216 0.00002 -0.00208 0.00341 0.00133 3.12349 D3 -0.00524 0.00002 0.00052 0.00015 0.00066 -0.00458 D4 3.13072 0.00002 0.00051 -0.00004 0.00046 3.13119 D5 -2.79961 -0.00034 -0.00029 -0.00153 -0.00182 -2.80143 D6 -0.72199 0.00008 0.00095 -0.00062 0.00033 -0.72167 D7 1.40003 -0.00012 0.00006 0.00005 0.00011 1.40014 D8 3.10027 -0.00003 -0.00049 -0.00043 -0.00093 3.09934 D9 0.00330 -0.00012 -0.00126 -0.00148 -0.00274 0.00056 D10 -0.99146 -0.00001 -0.00489 0.00285 -0.00204 -0.99350 D11 1.09484 -0.00013 -0.00492 0.00192 -0.00300 1.09184 D12 -3.12948 -0.00001 -0.00496 0.00290 -0.00206 -3.13155 D13 2.09499 0.00007 -0.00395 0.00411 0.00015 2.09514 D14 -2.10189 -0.00005 -0.00398 0.00318 -0.00081 -2.10270 D15 -0.04303 0.00008 -0.00402 0.00415 0.00013 -0.04290 D16 -0.00881 0.00014 0.00129 0.00154 0.00283 -0.00598 D17 -3.13971 0.00002 0.00081 -0.00047 0.00034 -3.13936 D18 -3.09981 0.00006 0.00043 0.00037 0.00080 -3.09901 D19 0.05248 -0.00006 -0.00005 -0.00164 -0.00168 0.05080 D20 -0.00602 -0.00003 -0.00063 0.00024 -0.00038 -0.00641 D21 -3.12009 -0.00006 0.00162 -0.00361 -0.00199 -3.12207 D22 0.00187 0.00005 0.00106 -0.00013 0.00093 0.00280 D23 -3.13378 0.00001 0.00013 -0.00001 0.00012 -3.13366 D24 0.00322 0.00007 0.00086 0.00099 0.00185 0.00507 D25 3.14070 0.00003 0.00056 -0.00016 0.00039 3.14109 D26 0.00997 -0.00008 -0.00069 -0.00087 -0.00156 0.00841 D27 3.14034 0.00004 -0.00020 0.00125 0.00105 3.14139 D28 -0.00829 0.00000 -0.00013 -0.00011 -0.00024 -0.00853 D29 3.13751 0.00005 0.00018 0.00107 0.00125 3.13877 D30 -0.90987 -0.00006 -0.01269 -0.00078 -0.01348 -0.92334 D31 1.25804 -0.00006 -0.01163 -0.00284 -0.01447 1.24358 D32 -2.97716 0.00005 -0.01175 -0.00148 -0.01324 -2.99040 D33 -2.97870 -0.00022 -0.01460 -0.00045 -0.01505 -2.99376 D34 -0.81079 -0.00022 -0.01353 -0.00251 -0.01604 -0.82684 D35 1.23719 -0.00011 -0.01366 -0.00115 -0.01481 1.22238 D36 1.18713 -0.00008 -0.01284 -0.00156 -0.01441 1.17272 D37 -2.92814 -0.00008 -0.01178 -0.00362 -0.01540 -2.94354 D38 -0.88016 0.00002 -0.01190 -0.00226 -0.01416 -0.89433 D39 1.17708 -0.00029 -0.01032 0.00022 -0.01010 1.16697 D40 -0.90700 -0.00020 -0.00988 0.00002 -0.00986 -0.91685 D41 -3.00815 -0.00017 -0.00997 0.00036 -0.00961 -3.01776 D42 -3.05681 -0.00007 -0.00812 -0.00029 -0.00841 -3.06522 D43 1.14231 0.00003 -0.00768 -0.00049 -0.00817 1.13414 D44 -0.95885 0.00005 -0.00777 -0.00015 -0.00792 -0.96677 D45 -0.94854 -0.00024 -0.00976 -0.00017 -0.00993 -0.95848 D46 -3.03262 -0.00014 -0.00932 -0.00037 -0.00969 -3.04231 D47 1.14942 -0.00012 -0.00942 -0.00003 -0.00944 1.13997 D48 -3.10243 0.00019 0.01051 -0.00115 0.00936 -3.09307 D49 0.04304 0.00016 0.00846 0.00183 0.01029 0.05333 D50 1.11995 0.00024 0.00955 0.00035 0.00990 1.12985 D51 -2.01776 0.00021 0.00750 0.00333 0.01083 -2.00693 D52 -0.99287 0.00006 0.01076 -0.00120 0.00956 -0.98331 D53 2.15260 0.00003 0.00870 0.00179 0.01050 2.16309 D54 1.12322 0.00006 0.00262 -0.00085 0.00177 1.12500 D55 -0.97995 0.00011 0.00257 -0.00008 0.00249 -0.97746 D56 -3.06823 0.00007 0.00274 -0.00105 0.00169 -3.06653 D57 -1.07200 -0.00005 0.00108 0.00126 0.00234 -1.06965 D58 3.10801 0.00000 0.00103 0.00203 0.00306 3.11108 D59 1.01974 -0.00004 0.00121 0.00106 0.00227 1.02200 D60 -3.12026 -0.00002 0.00173 -0.00015 0.00158 -3.11868 D61 1.05975 0.00004 0.00168 0.00062 0.00230 1.06205 D62 -1.02853 -0.00001 0.00185 -0.00035 0.00150 -1.02702 D63 1.92737 0.00020 0.00289 -0.00103 0.00186 1.92923 D64 -1.24359 0.00022 0.00047 0.00309 0.00356 -1.24004 D65 -2.17510 -0.00012 0.00385 -0.00396 -0.00011 -2.17522 D66 0.93712 -0.00010 0.00142 0.00016 0.00158 0.93870 D67 -0.10985 -0.00005 0.00307 -0.00249 0.00058 -0.10928 D68 3.00237 -0.00003 0.00064 0.00163 0.00227 3.00464 D69 -0.00173 0.00010 0.00107 0.00002 0.00108 -0.00064 D70 3.14106 -0.00001 -0.00075 0.00132 0.00057 -3.14156 D71 3.13614 0.00012 0.00304 -0.00285 0.00019 3.13633 D72 -0.00425 0.00002 0.00122 -0.00155 -0.00033 -0.00458 D73 -3.14133 -0.00001 0.00036 -0.00117 -0.00082 3.14103 D74 0.00854 0.00002 0.00034 -0.00102 -0.00068 0.00786 D75 0.00388 -0.00003 -0.00157 0.00162 0.00005 0.00394 D76 -3.12943 -0.00000 -0.00158 0.00177 0.00019 -3.12924 D77 -3.13878 -0.00010 -0.00189 0.00168 -0.00021 -3.13900 D78 0.00298 -0.00008 -0.00143 0.00125 -0.00018 0.00280 D79 0.00164 0.00001 -0.00011 0.00040 0.00029 0.00193 D80 -3.13978 0.00003 0.00035 -0.00003 0.00032 -3.13946 D81 -0.00100 0.00003 0.00080 -0.00057 0.00024 -0.00077 D82 -3.14064 0.00001 0.00041 -0.00063 -0.00023 -3.14087 D83 3.13215 -0.00001 0.00081 -0.00073 0.00008 3.13224 D84 -0.00748 -0.00002 0.00042 -0.00079 -0.00038 -0.00786 D85 0.00315 -0.00005 -0.00099 -0.00004 -0.00103 0.00211 D86 -3.13221 -0.00004 -0.00099 0.00017 -0.00082 -3.13303 D87 3.13829 -0.00000 0.00002 -0.00019 -0.00017 3.13812 D88 0.00294 0.00000 0.00003 0.00002 0.00005 0.00298 D89 -3.03327 -0.00001 0.00237 -0.00222 0.00015 -3.03312 D90 0.10835 -0.00000 0.00252 -0.00216 0.00036 0.10871 D91 0.11502 -0.00005 0.00132 -0.00207 -0.00075 0.11427 D92 -3.02654 -0.00005 0.00147 -0.00201 -0.00054 -3.02709 D93 3.14126 0.00001 0.00035 -0.00016 0.00019 3.14145 D94 0.00156 -0.00002 -0.00074 0.00077 0.00003 0.00158 D95 -0.00051 -0.00001 -0.00011 0.00027 0.00016 -0.00035 D96 -3.14021 -0.00004 -0.00120 0.00120 -0.00001 -3.14022 D97 -3.14154 -0.00003 -0.00069 0.00025 -0.00044 3.14120 D98 -0.00186 -0.00000 0.00041 -0.00069 -0.00028 -0.00214 D99 -0.00187 -0.00001 -0.00030 0.00031 0.00001 -0.00186 D100 3.13781 0.00002 0.00080 -0.00062 0.00018 3.13799 D101 -3.13640 0.00000 0.00014 0.00013 0.00027 -3.13613 D102 0.01298 0.00001 0.00011 0.00044 0.00055 0.01353 D103 0.00516 -0.00000 -0.00000 0.00007 0.00007 0.00523 D104 -3.12864 0.00000 -0.00003 0.00037 0.00034 -3.12830 D105 3.13763 -0.00001 -0.00006 -0.00030 -0.00036 3.13727 D106 -0.00193 -0.00001 -0.00008 -0.00031 -0.00039 -0.00232 D107 -0.00394 -0.00000 0.00008 -0.00024 -0.00016 -0.00410 D108 3.13968 -0.00000 0.00006 -0.00025 -0.00019 3.13950 D109 -0.00292 0.00000 -0.00005 0.00015 0.00009 -0.00283 D110 -3.14047 0.00000 -0.00008 0.00017 0.00009 -3.14038 D111 3.13101 -0.00000 -0.00003 -0.00016 -0.00018 3.13082 D112 -0.00655 -0.00000 -0.00005 -0.00013 -0.00018 -0.00673 D113 0.00049 0.00000 -0.00009 0.00019 0.00010 0.00059 D114 -3.13970 0.00000 0.00006 -0.00002 0.00004 -3.13966 D115 3.14002 0.00000 -0.00008 0.00020 0.00012 3.14015 D116 -0.00016 0.00000 0.00007 -0.00001 0.00006 -0.00010 D117 -0.00062 -0.00000 0.00004 -0.00019 -0.00015 -0.00077 D118 -3.14048 -0.00001 -0.00013 -0.00003 -0.00016 -3.14065 D119 3.13694 -0.00000 0.00006 -0.00021 -0.00015 3.13680 D120 -0.00292 -0.00000 -0.00011 -0.00005 -0.00016 -0.00308 D121 0.00183 0.00000 0.00003 0.00003 0.00006 0.00189 D122 -3.14149 0.00000 0.00020 -0.00014 0.00007 -3.14143 D123 -3.14116 0.00000 -0.00012 0.00024 0.00012 -3.14105 D124 -0.00130 0.00000 0.00005 0.00007 0.00013 -0.00117 Item Value Threshold Converged? Maximum Force 0.000641 0.000002 NO RMS Force 0.000159 0.000001 NO Maximum Displacement 0.077615 0.000006 NO RMS Displacement 0.019300 0.000004 NO Predicted change in Energy=-2.382107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752916 -1.703261 2.575577 2 9 0 -3.569547 -1.108494 1.740325 3 9 0 -6.996934 -1.094715 -1.439694 4 8 0 -0.859386 0.274288 -1.252075 5 7 0 -2.123489 2.035833 0.721236 6 7 0 1.547268 -1.024205 0.238241 7 7 0 -1.810593 2.735162 -0.389564 8 7 0 -3.507788 3.730771 0.709232 9 7 0 8.638988 0.953998 -1.677496 10 6 0 -1.551881 -0.214286 -0.132539 11 6 0 -0.886802 -1.565680 0.272232 12 6 0 -1.427073 0.803164 1.024500 13 6 0 -3.027520 -0.455619 -0.472222 14 6 0 -0.807267 -2.522359 -0.918480 15 6 0 0.477884 -1.385704 0.879531 16 6 0 -3.963762 -0.887255 0.467653 17 6 0 -3.501821 -0.252818 -1.769704 18 6 0 2.649390 -0.970359 1.060802 19 6 0 -5.298786 -1.109110 0.174751 20 6 0 -4.833053 -0.462062 -2.114989 21 6 0 -3.136789 2.639465 1.359344 22 6 0 2.404156 -1.306406 2.369168 23 6 0 -5.710557 -0.887224 -1.130429 24 6 0 3.943155 -0.566979 0.492639 25 6 0 -2.671059 3.739275 -0.353400 26 6 0 5.126650 -0.615030 1.244045 27 6 0 4.004279 -0.120780 -0.835177 28 6 0 6.334757 -0.224371 0.691952 29 6 0 5.207432 0.271471 -1.399007 30 6 0 6.381801 0.222732 -0.636243 31 6 0 7.626072 0.625761 -1.210678 32 1 0 -1.530009 -2.007165 1.039775 33 1 0 -0.368872 1.031542 1.175550 34 1 0 -1.844271 0.408028 1.950678 35 1 0 -0.151539 -2.113729 -1.688794 36 1 0 -1.798833 -2.684788 -1.348733 37 1 0 -0.409125 -3.488077 -0.596556 38 1 0 -1.049932 1.229933 -1.314033 39 1 0 -2.792408 0.071480 -2.522682 40 1 0 -5.988852 -1.442747 0.940441 41 1 0 -5.188805 -0.301628 -3.126400 42 1 0 -3.558868 2.260221 2.279635 43 1 0 3.088059 -1.336283 3.205386 44 1 0 -2.685399 4.501362 -1.120506 45 1 0 5.111158 -0.967697 2.269908 46 1 0 3.090075 -0.085335 -1.416975 47 1 0 7.244455 -0.266416 1.281227 48 1 0 5.244122 0.616914 -2.426680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442419 0.000000 3 F 8.749452 4.675435 0.000000 4 O 4.600124 4.267496 6.291174 0.000000 5 N 5.068837 3.607827 6.182267 2.931715 0.000000 6 N 2.560323 5.333401 8.707688 3.114340 4.803288 7 N 5.921422 4.733290 6.532141 2.775720 1.349386 8 N 7.153009 4.948277 6.330667 4.775776 2.188434 9 N 9.345576 12.844599 15.771362 9.532161 11.079494 10 C 3.855260 2.894513 5.668546 1.404142 2.473601 11 C 2.830724 3.092158 6.362878 2.389508 3.834305 12 C 3.666109 2.959229 6.379463 2.405156 1.447908 13 C 5.013719 2.369684 4.135299 2.416969 2.906707 14 C 3.913250 4.086374 6.373524 2.816956 5.019783 15 C 1.747301 4.147230 7.831755 3.014566 4.301060 16 C 5.230321 1.350573 3.589031 3.734140 3.463431 17 C 6.252043 3.613458 3.610196 2.743764 3.652739 18 C 2.535409 6.257476 9.965917 4.382928 5.650917 19 C 6.537589 2.332657 2.343150 4.863938 4.502424 20 C 7.398989 4.108256 2.353435 4.132416 4.650311 21 C 5.955526 3.792047 6.056355 4.195252 1.341018 22 C 1.710757 6.009970 10.145578 5.124715 5.863942 23 C 7.495124 3.588051 1.339203 4.989766 4.983972 24 C 3.975852 7.634832 11.121959 5.178432 6.605381 25 C 7.065671 5.356476 6.577287 4.011971 2.087197 26 C 4.699656 8.724313 12.426337 6.546307 7.737242 27 C 4.970800 8.060499 11.060773 4.897461 6.680041 28 C 6.073888 9.998800 13.529058 7.468842 8.755073 29 C 6.288052 9.423114 12.280663 6.068598 7.832676 30 C 6.760886 10.317440 13.467433 7.267509 8.801706 31 C 8.185374 11.707175 14.725651 8.492835 10.038652 32 H 2.768175 2.336257 6.071870 3.302626 4.098721 33 H 3.270723 3.891407 7.435838 2.589866 2.072121 34 H 3.404911 2.306657 6.348449 3.353433 2.058941 35 H 4.378514 4.944910 6.925307 2.528714 5.188034 36 H 4.782784 3.893894 5.436622 3.106129 5.164730 37 H 3.820777 4.594747 7.059625 3.845495 5.932049 38 H 5.194512 4.598457 6.386440 0.976424 2.438098 39 H 6.458427 4.491048 4.495655 2.322099 3.850862 40 H 6.942116 2.569937 2.608141 5.836674 5.204767 41 H 8.353513 5.192114 2.596786 4.752751 5.446484 42 H 5.864149 3.411628 6.075303 4.868686 2.130556 43 H 2.446267 6.820704 11.105954 6.168081 6.685985 44 H 7.998775 6.358975 7.071584 4.606494 3.128353 45 H 4.430436 8.697985 12.664249 7.042322 7.984967 46 H 4.901068 7.440831 10.137412 3.969227 6.021009 47 H 6.773473 10.856450 14.522626 8.507774 9.662935 48 H 7.111731 9.900593 12.399487 6.224942 8.136609 6 7 8 9 10 6 N 0.000000 7 N 5.079588 0.000000 8 N 6.955948 2.253677 0.000000 9 N 7.607617 10.678252 12.686651 0.000000 10 C 3.224620 2.971908 4.483037 10.373312 0.000000 11 C 2.493802 4.448439 5.925616 10.044446 1.559628 12 C 3.578294 2.424723 3.605503 10.423489 1.545807 13 C 4.664411 3.415967 4.376340 11.813006 1.533341 14 C 3.020977 5.378471 7.003134 10.094202 2.549383 15 C 1.298274 4.881523 6.487904 8.866578 2.552734 16 C 5.517503 4.300333 4.646766 12.915928 2.574935 17 C 5.488186 3.700414 4.691923 12.200990 2.546381 18 C 1.376291 5.977114 7.754680 6.861247 4.432424 19 C 6.846875 5.221529 5.188235 14.210868 3.864509 20 C 6.823650 4.725950 5.226127 13.553321 3.841561 21 C 6.051425 2.196960 1.323342 12.277301 3.589086 22 C 2.314032 6.458250 7.942268 7.769045 4.806402 23 C 7.387019 5.374038 5.437133 14.477528 4.329343 24 C 2.452356 6.692387 8.604308 5.392003 5.541721 25 C 6.390232 1.322857 1.352544 11.722976 4.114849 26 C 3.740460 7.875139 9.681195 4.830504 6.830692 27 C 2.829365 6.493668 8.582004 4.831684 5.601193 28 C 4.875002 8.733570 10.607504 3.508891 7.929625 29 C 4.213806 7.506093 9.610749 3.509840 6.894071 30 C 5.068755 8.572542 10.579253 2.591111 7.961659 31 C 6.463251 9.704352 11.717081 1.162608 9.279164 32 H 3.328408 4.960988 6.078221 10.934375 2.142245 33 H 2.962471 2.725888 4.166063 9.449202 2.159328 34 H 4.060328 3.300518 3.917792 11.106775 2.193754 35 H 2.790425 5.286984 7.153538 9.310448 2.826795 36 H 4.058622 5.504181 6.950909 11.058796 2.764687 37 H 3.255000 6.382450 7.963577 10.137495 3.498416 38 H 3.773081 1.923269 4.048314 9.699661 1.932265 39 H 5.258898 3.550966 4.934313 11.496521 2.708016 40 H 7.580328 6.056540 5.742336 15.052298 4.727273 41 H 7.564233 5.303271 5.813616 13.960079 4.711481 42 H 6.405261 3.225935 2.152043 12.890027 3.996218 43 H 3.357883 7.314172 8.683951 7.739557 5.824917 44 H 7.091795 2.102148 2.148971 11.880058 4.949574 45 H 4.102704 8.288221 9.939696 5.632095 7.122884 46 H 2.449790 5.746941 7.912978 5.651418 4.818107 47 H 5.841233 9.684777 11.485443 3.491157 8.909376 48 H 4.843739 7.642370 9.804386 3.492853 7.220778 11 12 13 14 15 11 C 0.000000 12 C 2.543466 0.000000 13 C 2.523712 2.527081 0.000000 14 C 1.529495 3.901081 3.065955 0.000000 15 C 1.504517 2.905343 3.870420 2.485244 0.000000 16 C 3.156919 3.098771 1.395071 3.815546 4.488465 17 C 3.568114 3.636929 1.396263 3.624365 4.913240 18 C 3.671634 4.445700 5.902747 4.274896 2.218289 19 C 4.436616 4.401025 2.450362 4.833856 5.826074 20 C 4.742330 4.801863 2.441040 4.677971 6.166548 21 C 4.891574 2.531255 3.598072 6.104063 5.431212 22 C 3.910852 4.575668 6.188734 4.753989 2.436356 23 C 5.069159 5.084227 2.796106 5.173088 6.525735 24 C 4.937051 5.567722 7.038016 5.327408 3.581634 25 C 5.631833 3.473739 4.211689 6.557522 6.140144 26 C 6.165205 6.709006 8.334355 6.597408 4.726292 27 C 5.218886 5.814780 7.049117 5.378244 4.120160 28 C 7.357050 7.836608 9.437214 7.673510 5.973847 29 C 6.580870 7.083272 8.318776 6.649286 5.505142 30 C 7.540313 8.004591 9.435167 7.700511 6.304035 31 C 8.914620 9.326679 10.733765 9.006511 7.714373 32 H 1.094416 2.812254 2.633622 2.150010 2.107967 33 H 2.798178 1.093053 3.463410 4.148176 2.578314 34 H 2.762146 1.089950 2.831326 4.230202 3.123657 35 H 2.164854 4.182967 3.535624 1.091028 2.742715 36 H 2.170652 4.235120 2.692050 1.093025 3.440380 37 H 2.163002 4.698807 4.008398 1.093052 2.717644 38 H 3.218432 2.406887 2.731407 3.780879 3.739987 39 H 3.758081 3.870659 2.130141 3.638991 4.938952 40 H 5.147089 5.085371 3.426299 5.609810 6.467274 41 H 5.626346 5.709743 3.426300 5.385577 7.023822 42 H 5.080071 2.871050 3.902670 6.377485 5.616799 43 H 4.945253 5.451597 7.190317 5.795395 3.496435 44 H 6.479481 4.456580 5.010887 7.273298 6.975963 45 H 6.350104 6.887341 8.603463 6.900040 4.855421 46 H 4.567318 5.211032 6.201180 4.623511 3.713279 47 H 8.295993 8.741013 10.422276 8.646283 6.870273 48 H 7.045287 7.513334 8.566813 6.982049 6.136655 16 17 18 19 20 16 C 0.000000 17 C 2.371006 0.000000 18 C 6.640219 6.809113 0.000000 19 C 1.384666 2.782665 7.998614 0.000000 20 C 2.757988 1.391109 8.144382 2.424559 0.000000 21 C 3.730516 4.276622 6.826406 4.486569 4.956589 22 C 6.658966 7.288407 1.372913 8.011848 8.555570 23 C 2.367522 2.385300 8.642749 1.386465 1.385689 24 C 7.913441 7.787462 1.469474 9.263284 9.156012 25 C 4.873397 4.316583 7.244846 5.539922 5.042683 26 C 9.127567 9.146824 2.509314 10.491769 10.512002 27 C 8.110150 7.565204 2.480372 9.409770 8.936042 28 C 10.322269 10.139962 3.778159 11.678595 11.517613 29 C 9.430688 8.732891 3.759838 10.712765 10.092673 30 C 10.463332 9.959762 4.270166 11.784210 11.332633 31 C 11.808059 11.176511 5.698648 13.114158 12.539176 32 H 2.739466 3.854731 4.306133 3.969691 4.821823 33 H 4.135957 4.487703 3.623627 5.466996 5.743468 34 H 2.892985 4.126189 4.783807 4.170048 5.120500 35 H 4.548356 3.833265 4.088126 5.565627 4.982591 36 H 3.349224 2.998643 5.341518 4.129580 3.838509 37 H 4.531254 4.626872 4.294211 5.492102 5.570776 38 H 4.018370 2.901369 4.915903 5.073496 4.220946 39 H 3.351619 1.084164 6.598481 3.866765 2.148282 40 H 2.152461 3.866024 8.651985 1.083414 3.410757 41 H 3.841993 2.165392 8.911631 3.400254 1.084090 42 H 3.654288 4.766106 7.103848 4.337077 5.324199 43 H 7.577927 8.327781 2.219363 8.920511 9.581997 44 H 5.761394 4.867261 7.947189 6.323359 5.498818 45 H 9.252501 9.540070 2.742672 10.619634 10.879813 46 H 7.345169 6.603450 2.667743 8.599691 7.962732 47 H 11.254842 11.170981 4.653896 12.620115 12.547460 48 H 9.768563 8.813601 4.627592 10.995431 10.139566 21 22 23 24 25 21 C 0.000000 22 C 6.876897 0.000000 23 C 5.026011 8.847116 0.000000 24 C 7.820363 2.537053 9.794441 0.000000 25 C 2.088057 7.656963 5.589885 7.937722 0.000000 26 C 8.881974 3.025868 11.097624 1.402704 9.072820 27 C 7.964278 3.772789 9.749495 1.402114 7.726077 28 C 9.917518 4.408342 12.200412 2.424225 9.894846 29 C 9.101754 4.954513 10.982586 2.424813 8.671193 30 C 10.021303 5.214635 12.153243 2.800894 9.715984 31 C 11.247186 6.619440 13.422415 4.229396 10.791654 32 H 4.926970 4.211413 4.841594 5.685861 6.022002 33 H 3.206332 3.818430 6.126402 4.649216 3.869054 34 H 2.645673 4.600386 5.110682 6.047381 4.133952 35 H 6.387152 4.863168 5.720032 4.890563 6.510677 36 H 6.121395 5.778221 4.310507 6.391103 6.558967 37 H 6.986592 4.633546 5.929135 5.353643 7.576945 38 H 3.672697 5.650638 5.122254 5.605700 3.138099 39 H 4.667255 7.268634 3.372399 7.407267 4.263007 40 H 4.997419 8.514836 2.162072 9.980594 6.287697 41 H 5.743057 9.426766 2.144539 9.826523 5.509762 42 H 1.081162 6.948848 5.115145 8.213815 3.147806 43 H 7.613354 1.080683 9.819195 2.946526 8.461305 44 H 3.133700 8.474171 6.179687 8.498709 1.081403 45 H 9.048170 2.729916 11.343645 2.164138 9.465741 46 H 7.342092 4.036878 8.841733 2.146242 6.996392 47 H 10.780560 5.068895 13.192188 3.407461 10.818271 48 H 9.416176 5.896163 11.133179 3.408305 8.757723 26 27 28 29 30 26 C 0.000000 27 C 2.413952 0.000000 28 C 1.384538 2.788186 0.000000 29 C 2.788931 1.385403 2.426691 0.000000 30 C 2.410961 2.410432 1.402218 1.401187 0.000000 31 C 3.716496 3.716948 2.451575 2.451694 1.428503 32 H 6.803740 6.140215 8.071795 7.518840 8.389172 33 H 5.737303 4.949275 6.837384 6.188798 7.036216 34 H 7.080940 6.499705 8.299447 7.808044 8.625238 35 H 6.221489 4.687359 7.163077 5.872966 7.017937 36 H 7.679109 6.365060 8.739184 7.604588 8.711147 37 H 6.502846 5.556417 7.602103 6.806162 7.738756 38 H 6.935259 5.253454 7.789263 6.330915 7.530239 39 H 8.796079 7.005683 9.681247 8.080847 9.367371 40 H 11.150411 10.235384 12.386183 11.565826 12.581446 41 H 11.207481 9.476034 12.139946 10.554340 11.847141 42 H 9.207482 8.518944 10.323650 9.712649 10.557963 43 H 2.919403 4.317760 4.253792 5.317617 5.295033 44 H 9.633104 8.136179 10.343152 8.959148 10.037694 45 H 1.084900 3.403528 2.130651 3.873725 3.387826 46 H 3.392528 1.084212 3.872321 2.147286 3.397044 47 H 2.146628 3.872869 1.084695 3.409170 2.158733 48 H 3.873721 2.148089 3.409269 1.084800 2.157628 31 32 33 34 35 31 C 0.000000 32 H 9.789313 0.000000 33 H 8.353315 3.255828 0.000000 34 H 9.986439 2.600320 1.779436 0.000000 35 H 8.259821 3.058860 4.259628 4.740290 0.000000 36 H 9.990377 2.497280 4.714648 4.522575 1.776324 37 H 9.047939 2.475290 4.854785 4.871106 1.774308 38 H 8.697629 4.031090 2.588673 3.459023 3.482474 39 H 10.515384 4.313411 4.524618 4.585104 3.527704 40 H 13.938156 4.495522 6.145044 4.650108 6.437182 41 H 12.990424 5.801092 6.596657 6.120968 5.542966 42 H 11.830326 4.885090 3.592315 2.545324 6.818339 43 H 6.629088 5.144561 4.655877 5.380036 5.920508 44 H 11.016118 6.954327 4.762125 5.186044 7.106534 45 H 4.580216 6.833654 5.935091 7.097360 6.684362 46 H 4.596029 5.574426 4.464629 5.994352 3.833579 47 H 2.674174 8.948727 7.723898 9.138270 8.181340 48 H 2.674402 8.049283 6.682341 8.333679 6.092130 36 37 38 39 40 36 H 0.000000 37 H 1.772663 0.000000 38 H 3.985862 4.815083 0.000000 39 H 3.156321 4.696855 2.416416 0.000000 40 H 4.933481 6.138330 6.051347 4.950087 0.000000 41 H 4.509043 6.276856 4.770810 2.499281 4.299003 42 H 6.380900 7.157952 4.502300 5.332944 4.627119 43 H 6.814703 5.596005 6.643311 8.329012 9.355833 44 H 7.244228 8.323887 3.662575 4.647731 7.105824 45 H 7.986923 6.711367 7.458770 9.301353 11.189432 46 H 5.537439 4.949357 4.345133 5.987552 9.477705 47 H 9.723491 8.513662 8.818803 10.738832 13.289857 48 H 7.852797 7.222154 6.420973 8.055590 11.906276 41 42 43 44 45 41 H 0.000000 42 H 6.200402 0.000000 43 H 10.472273 7.614032 0.000000 44 H 5.775757 4.164928 9.280316 0.000000 45 H 11.647019 9.251427 2.259183 10.108998 0.000000 46 H 8.456286 7.960841 4.788643 7.381178 4.296097 47 H 13.191451 11.139681 4.703470 11.273954 2.453618 48 H 10.496633 10.116446 6.339066 8.925936 4.958489 46 47 48 46 H 0.000000 47 H 4.957012 0.000000 48 H 2.480439 4.304670 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757362 0.0625820 0.0596705 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.4589665485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.001477 0.000510 -0.002067 Rot= 1.000000 -0.000065 -0.000003 -0.000063 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2630. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3132 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2630. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2361 2254. Error on total polarization charges = 0.00971 SCF Done: E(RPBE1PBE) = -1793.74923909 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000067939 0.000000463 -0.000017101 2 9 0.000065841 -0.000008944 0.000075124 3 9 0.000148338 0.000036836 0.000050524 4 8 0.000017421 0.000027850 0.000064572 5 7 0.000000663 -0.000191510 0.000096913 6 7 -0.000104359 -0.000099947 0.000160286 7 7 -0.000254312 0.000098581 0.000030198 8 7 0.000348738 -0.000298868 -0.000082105 9 7 -0.000098683 -0.000028229 0.000031204 10 6 0.000066516 0.000091959 -0.000086412 11 6 0.000015194 -0.000086938 -0.000022277 12 6 0.000022377 0.000081453 0.000066854 13 6 -0.000046416 0.000002130 0.000004932 14 6 -0.000014278 -0.000089461 -0.000087999 15 6 0.000028446 0.000089223 -0.000058829 16 6 -0.000059602 0.000000501 -0.000060869 17 6 -0.000054851 0.000022551 -0.000044749 18 6 -0.000036524 0.000034486 0.000045807 19 6 0.000104700 0.000024868 0.000053368 20 6 0.000041788 -0.000019567 0.000055219 21 6 -0.000102986 -0.000023397 0.000199884 22 6 0.000099423 0.000002529 -0.000010219 23 6 -0.000214939 -0.000038431 -0.000130663 24 6 0.000099281 -0.000035724 0.000052738 25 6 0.000003327 0.000359834 -0.000254776 26 6 0.000033511 0.000050070 -0.000062143 27 6 0.000019395 0.000044090 -0.000163755 28 6 -0.000134868 -0.000047693 0.000055067 29 6 -0.000038042 -0.000048466 0.000131918 30 6 0.000011771 0.000030530 -0.000098540 31 6 0.000124323 0.000038928 -0.000023784 32 1 -0.000006992 -0.000016407 0.000034709 33 1 0.000014438 -0.000010666 0.000003434 34 1 -0.000040164 -0.000032553 -0.000005424 35 1 -0.000004451 0.000027974 0.000042478 36 1 0.000012987 -0.000007074 -0.000002934 37 1 -0.000003655 -0.000000948 -0.000013881 38 1 -0.000030324 0.000036442 -0.000075420 39 1 0.000038804 0.000016201 0.000038929 40 1 -0.000014097 -0.000004604 -0.000007648 41 1 -0.000023107 0.000000797 -0.000002317 42 1 -0.000025259 -0.000036649 0.000028244 43 1 0.000039333 -0.000013619 -0.000014893 44 1 0.000002512 0.000021956 -0.000029637 45 1 -0.000009749 -0.000010323 0.000037053 46 1 -0.000013421 -0.000008789 0.000030274 47 1 0.000027950 0.000003920 -0.000003286 48 1 0.000011942 0.000014634 -0.000030067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359834 RMS 0.000084378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359023 RMS 0.000053823 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= -2.37D-05 DEPred=-2.38D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 4.2426D-01 1.7686D-01 Trust test= 9.96D-01 RLast= 5.90D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00356 0.00405 0.00677 0.00697 0.00851 Eigenvalues --- 0.00995 0.01155 0.01274 0.01494 0.01690 Eigenvalues --- 0.01697 0.01699 0.01718 0.01794 0.01810 Eigenvalues --- 0.01984 0.02072 0.02076 0.02138 0.02145 Eigenvalues --- 0.02169 0.02180 0.02182 0.02184 0.02192 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02271 0.02282 0.02360 0.02466 0.02508 Eigenvalues --- 0.02565 0.02582 0.02886 0.03862 0.04768 Eigenvalues --- 0.04886 0.05175 0.05534 0.05614 0.05683 Eigenvalues --- 0.05842 0.06687 0.07473 0.09247 0.12788 Eigenvalues --- 0.14102 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16035 0.16172 0.16862 Eigenvalues --- 0.17324 0.18927 0.19149 0.21835 0.22228 Eigenvalues --- 0.22512 0.22920 0.23302 0.23617 0.23775 Eigenvalues --- 0.24168 0.24499 0.24616 0.24831 0.24969 Eigenvalues --- 0.25000 0.25000 0.25000 0.25103 0.25370 Eigenvalues --- 0.26164 0.27517 0.28767 0.29278 0.29377 Eigenvalues --- 0.30026 0.31434 0.32468 0.33228 0.34347 Eigenvalues --- 0.34440 0.34456 0.34515 0.34752 0.34935 Eigenvalues --- 0.35311 0.35395 0.35408 0.35460 0.35484 Eigenvalues --- 0.35516 0.35606 0.35812 0.35821 0.35903 Eigenvalues --- 0.36001 0.39677 0.41069 0.41677 0.42381 Eigenvalues --- 0.42910 0.42985 0.44550 0.45420 0.46045 Eigenvalues --- 0.46678 0.46726 0.47349 0.47540 0.47638 Eigenvalues --- 0.47907 0.48131 0.48370 0.49303 0.51943 Eigenvalues --- 0.52880 0.53346 0.55390 0.56868 0.60130 Eigenvalues --- 0.62019 0.64712 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.97167642D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96735 0.13605 0.01668 -0.09796 -0.02924 RFO-DIIS coefs: 0.00712 Iteration 1 RMS(Cart)= 0.00619941 RMS(Int)= 0.00000590 Iteration 2 RMS(Cart)= 0.00001263 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 3.30192 0.00002 -0.00023 0.00030 0.00007 3.30199 R2 3.23286 0.00011 -0.00012 0.00060 0.00048 3.23334 R3 2.55221 0.00009 -0.00012 0.00040 0.00027 2.55249 R4 2.53073 -0.00016 0.00018 -0.00058 -0.00040 2.53033 R5 2.65344 0.00003 0.00001 -0.00009 -0.00008 2.65336 R6 1.84517 0.00004 -0.00000 0.00006 0.00006 1.84524 R7 2.54997 0.00023 -0.00022 0.00056 0.00034 2.55030 R8 2.73615 -0.00003 0.00009 -0.00021 -0.00012 2.73603 R9 2.53416 -0.00005 0.00001 0.00000 0.00001 2.53417 R10 2.45338 -0.00015 0.00011 -0.00048 -0.00037 2.45301 R11 2.60081 0.00000 -0.00012 -0.00004 -0.00016 2.60065 R12 2.49984 -0.00005 0.00005 -0.00006 -0.00002 2.49982 R13 2.50075 0.00002 -0.00006 -0.00010 -0.00017 2.50059 R14 2.55594 -0.00003 -0.00005 -0.00016 -0.00021 2.55573 R15 2.19701 -0.00011 0.00000 -0.00015 -0.00015 2.19686 R16 2.94727 0.00014 -0.00058 0.00101 0.00044 2.94770 R17 2.92115 -0.00000 -0.00020 0.00012 -0.00008 2.92107 R18 2.89759 0.00000 -0.00003 -0.00015 -0.00018 2.89741 R19 2.89033 0.00009 -0.00007 0.00022 0.00015 2.89048 R20 2.84312 0.00003 -0.00011 0.00016 0.00005 2.84317 R21 2.06815 0.00004 0.00005 0.00017 0.00022 2.06837 R22 2.06557 0.00001 0.00003 0.00002 0.00005 2.06562 R23 2.05971 0.00002 0.00001 0.00013 0.00014 2.05985 R24 2.63630 -0.00004 0.00009 -0.00025 -0.00016 2.63614 R25 2.63856 -0.00001 -0.00010 -0.00005 -0.00015 2.63840 R26 2.06174 -0.00002 0.00004 -0.00015 -0.00011 2.06163 R27 2.06552 -0.00001 -0.00001 0.00004 0.00003 2.06555 R28 2.06557 -0.00000 0.00002 -0.00000 0.00002 2.06559 R29 2.61664 -0.00005 0.00007 -0.00017 -0.00010 2.61654 R30 2.62881 0.00000 0.00005 -0.00004 0.00001 2.62883 R31 2.04877 0.00000 -0.00000 0.00003 0.00003 2.04880 R32 2.59443 -0.00005 0.00009 -0.00015 -0.00007 2.59436 R33 2.77690 0.00004 -0.00007 0.00015 0.00008 2.77699 R34 2.62004 0.00007 -0.00009 0.00022 0.00013 2.62016 R35 2.04736 0.00000 -0.00002 0.00001 -0.00001 2.04734 R36 2.61857 -0.00000 -0.00007 0.00005 -0.00002 2.61855 R37 2.04863 0.00001 -0.00004 0.00004 -0.00000 2.04863 R38 2.04310 0.00004 -0.00004 0.00018 0.00014 2.04324 R39 2.04219 0.00001 -0.00004 0.00004 -0.00001 2.04219 R40 2.65073 -0.00005 0.00001 -0.00023 -0.00022 2.65051 R41 2.64961 0.00007 -0.00019 0.00016 -0.00003 2.64958 R42 2.04356 0.00004 -0.00006 0.00015 0.00009 2.04365 R43 2.61640 -0.00008 0.00007 -0.00020 -0.00013 2.61627 R44 2.05016 0.00004 -0.00002 0.00019 0.00017 2.05033 R45 2.61803 -0.00005 0.00010 -0.00012 -0.00003 2.61801 R46 2.04886 -0.00001 0.00004 0.00000 0.00004 2.04891 R47 2.64981 0.00005 -0.00011 0.00007 -0.00004 2.64977 R48 2.04978 0.00002 -0.00003 0.00009 0.00007 2.04984 R49 2.64786 -0.00002 -0.00004 -0.00010 -0.00014 2.64772 R50 2.04997 0.00003 -0.00005 0.00013 0.00008 2.05005 R51 2.69948 0.00002 0.00006 0.00014 0.00020 2.69967 A1 1.56345 0.00003 -0.00006 0.00011 0.00005 1.56350 A2 1.87014 0.00009 -0.00045 0.00095 0.00050 1.87065 A3 2.09683 0.00009 -0.00009 0.00038 0.00029 2.09711 A4 1.91095 -0.00007 0.00012 -0.00042 -0.00030 1.91066 A5 2.27443 -0.00002 -0.00005 0.00009 0.00004 2.27447 A6 1.95550 0.00011 -0.00020 0.00064 0.00044 1.95594 A7 1.79266 0.00021 -0.00056 0.00142 0.00086 1.79352 A8 1.79027 0.00036 -0.00076 0.00203 0.00127 1.79154 A9 1.87351 0.00005 -0.00041 0.00109 0.00068 1.87419 A10 1.90493 0.00000 -0.00035 0.00052 0.00017 1.90510 A11 1.93131 0.00002 0.00016 0.00016 0.00033 1.93164 A12 1.91945 -0.00002 -0.00011 0.00008 -0.00002 1.91942 A13 1.90869 -0.00003 0.00047 -0.00113 -0.00066 1.90804 A14 1.92529 -0.00002 0.00021 -0.00067 -0.00047 1.92482 A15 1.94132 0.00003 0.00015 -0.00023 -0.00008 1.94125 A16 1.96916 -0.00002 -0.00040 0.00035 -0.00004 1.96911 A17 1.85556 -0.00001 0.00012 -0.00017 -0.00005 1.85551 A18 1.91973 0.00002 -0.00006 0.00032 0.00025 1.91999 A19 1.90099 0.00000 0.00015 0.00013 0.00027 1.90126 A20 1.87367 -0.00002 0.00006 -0.00043 -0.00037 1.87330 A21 1.94416 0.00002 -0.00024 0.00035 0.00011 1.94427 A22 1.89306 0.00002 0.00008 0.00023 0.00031 1.89337 A23 1.87812 -0.00002 0.00006 -0.00012 -0.00006 1.87806 A24 1.89560 -0.00002 0.00003 -0.00040 -0.00036 1.89524 A25 1.94606 -0.00002 0.00015 -0.00040 -0.00025 1.94580 A26 1.90591 0.00002 -0.00007 0.00036 0.00028 1.90620 A27 2.14754 -0.00011 0.00002 -0.00048 -0.00046 2.14709 A28 2.10587 0.00008 -0.00002 0.00029 0.00027 2.10614 A29 2.02976 0.00004 0.00000 0.00019 0.00019 2.02995 A30 1.92478 -0.00007 0.00017 -0.00100 -0.00082 1.92396 A31 1.93074 0.00003 0.00000 0.00013 0.00014 1.93088 A32 1.92014 0.00002 -0.00002 0.00027 0.00025 1.92039 A33 1.89966 0.00002 -0.00005 0.00022 0.00017 1.89982 A34 1.89645 0.00002 -0.00010 0.00025 0.00015 1.89660 A35 1.89133 -0.00001 -0.00001 0.00014 0.00013 1.89147 A36 1.98277 -0.00006 0.00019 -0.00042 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-0.00038 -0.00034 2.07318 A74 2.09975 0.00005 -0.00010 0.00065 0.00055 2.10030 A75 2.09087 0.00003 0.00002 0.00020 0.00022 2.09110 A76 2.09929 0.00000 -0.00000 0.00020 0.00020 2.09948 A77 2.09302 -0.00003 -0.00002 -0.00040 -0.00042 2.09260 A78 2.09033 0.00003 0.00003 0.00032 0.00035 2.09068 A79 2.10027 -0.00000 -0.00003 0.00006 0.00003 2.10030 A80 2.09259 -0.00003 -0.00001 -0.00037 -0.00038 2.09220 A81 2.09279 -0.00003 -0.00008 -0.00031 -0.00039 2.09240 A82 2.09449 0.00000 0.00006 0.00004 0.00010 2.09459 A83 2.09591 0.00003 0.00002 0.00027 0.00028 2.09620 A84 3.14102 0.00002 0.00006 0.00125 0.00131 3.14233 A85 3.14118 0.00000 -0.00001 0.00029 0.00027 3.14145 D1 0.00648 0.00000 0.00001 0.00005 0.00006 0.00654 D2 3.12349 -0.00001 0.00047 -0.00050 -0.00003 3.12346 D3 -0.00458 0.00000 -0.00022 0.00051 0.00029 -0.00429 D4 3.13119 0.00001 -0.00018 0.00075 0.00057 3.13175 D5 -2.80143 -0.00003 0.00007 -0.00274 -0.00267 -2.80410 D6 -0.72167 -0.00003 -0.00048 -0.00173 -0.00221 -0.72388 D7 1.40014 -0.00004 -0.00035 -0.00212 -0.00247 1.39766 D8 3.09934 0.00004 0.00027 0.00135 0.00162 3.10096 D9 0.00056 0.00003 0.00068 0.00021 0.00088 0.00145 D10 -0.99350 0.00001 0.00161 0.00018 0.00179 -0.99171 D11 1.09184 0.00001 0.00155 0.00006 0.00161 1.09345 D12 -3.13155 0.00003 0.00154 0.00054 0.00208 -3.12947 D13 2.09514 0.00002 0.00111 0.00158 0.00269 2.09784 D14 -2.10270 0.00002 0.00105 0.00146 0.00251 -2.10019 D15 -0.04290 0.00004 0.00104 0.00194 0.00298 -0.03992 D16 -0.00598 -0.00003 -0.00066 -0.00004 -0.00070 -0.00668 D17 -3.13936 -0.00001 -0.00031 -0.00029 -0.00060 -3.13997 D18 -3.09901 -0.00004 -0.00020 -0.00134 -0.00154 -3.10055 D19 0.05080 -0.00003 0.00015 -0.00159 -0.00144 0.04936 D20 -0.00641 -0.00001 0.00020 -0.00061 -0.00040 -0.00681 D21 -3.12207 0.00000 -0.00028 -0.00004 -0.00032 -3.12239 D22 0.00280 0.00001 -0.00038 0.00103 0.00065 0.00345 D23 -3.13366 -0.00000 -0.00005 -0.00005 -0.00010 -3.13375 D24 0.00507 -0.00003 -0.00049 -0.00032 -0.00081 0.00426 D25 3.14109 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0.00129 0.00090 1.13504 D44 -0.96677 0.00004 -0.00041 0.00136 0.00095 -0.96582 D45 -0.95848 -0.00000 0.00024 -0.00024 -0.00001 -0.95849 D46 -3.04231 -0.00002 0.00027 -0.00049 -0.00023 -3.04253 D47 1.13997 -0.00002 0.00024 -0.00043 -0.00018 1.13979 D48 -3.09307 0.00001 -0.00070 0.00038 -0.00033 -3.09340 D49 0.05333 0.00001 -0.00050 0.00025 -0.00025 0.05308 D50 1.12985 -0.00004 -0.00059 -0.00036 -0.00095 1.12890 D51 -2.00693 -0.00005 -0.00039 -0.00049 -0.00087 -2.00780 D52 -0.98331 0.00001 -0.00090 0.00069 -0.00021 -0.98352 D53 2.16309 0.00001 -0.00069 0.00057 -0.00013 2.16297 D54 1.12500 0.00000 -0.00095 0.00125 0.00030 1.12529 D55 -0.97746 0.00001 -0.00100 0.00153 0.00053 -0.97692 D56 -3.06653 -0.00001 -0.00098 0.00110 0.00012 -3.06641 D57 -1.06965 -0.00000 -0.00050 0.00072 0.00022 -1.06944 D58 3.11108 0.00000 -0.00055 0.00100 0.00046 3.11153 D59 1.02200 -0.00001 -0.00053 0.00057 0.00004 1.02204 D60 -3.11868 0.00001 -0.00062 0.00098 0.00036 -3.11832 D61 1.06205 0.00001 -0.00067 0.00127 0.00060 1.06265 D62 -1.02702 -0.00000 -0.00065 0.00084 0.00018 -1.02684 D63 1.92923 -0.00003 -0.00096 -0.00115 -0.00212 1.92711 D64 -1.24004 -0.00004 -0.00044 -0.00178 -0.00222 -1.24225 D65 -2.17522 -0.00000 -0.00111 -0.00095 -0.00205 -2.17727 D66 0.93870 -0.00001 -0.00058 -0.00157 -0.00215 0.93655 D67 -0.10928 0.00000 -0.00093 -0.00088 -0.00180 -0.11108 D68 3.00464 -0.00001 -0.00041 -0.00150 -0.00190 3.00274 D69 -0.00064 -0.00000 -0.00014 0.00015 0.00001 -0.00063 D70 -3.14156 -0.00000 0.00005 -0.00003 0.00002 -3.14154 D71 3.13633 0.00000 -0.00034 0.00027 -0.00007 3.13627 D72 -0.00458 0.00000 -0.00015 0.00009 -0.00006 -0.00464 D73 3.14103 -0.00000 0.00005 -0.00035 -0.00030 3.14073 D74 0.00786 -0.00001 0.00018 -0.00046 -0.00028 0.00757 D75 0.00394 -0.00001 0.00024 -0.00046 -0.00022 0.00372 D76 -3.12924 -0.00001 0.00037 -0.00057 -0.00021 -3.12944 D77 -3.13900 0.00000 0.00016 0.00007 0.00023 -3.13876 D78 0.00280 0.00000 0.00011 0.00000 0.00011 0.00291 D79 0.00193 0.00000 -0.00003 0.00025 0.00022 0.00215 D80 -3.13946 0.00000 -0.00008 0.00018 0.00010 -3.13936 D81 -0.00077 0.00001 -0.00015 0.00047 0.00032 -0.00044 D82 -3.14087 -0.00000 -0.00001 -0.00007 -0.00008 -3.14094 D83 3.13224 0.00001 -0.00028 0.00058 0.00030 3.13254 D84 -0.00786 0.00000 -0.00014 0.00004 -0.00010 -0.00796 D85 0.00211 -0.00001 0.00038 -0.00097 -0.00059 0.00152 D86 -3.13303 -0.00002 0.00035 -0.00124 -0.00089 -3.13392 D87 3.13812 0.00000 0.00002 0.00020 0.00022 3.13834 D88 0.00298 -0.00000 -0.00002 -0.00007 -0.00008 0.00290 D89 -3.03312 -0.00002 -0.00070 -0.00131 -0.00201 -3.03514 D90 0.10871 -0.00001 -0.00076 -0.00097 -0.00173 0.10698 D91 0.11427 -0.00003 -0.00033 -0.00253 -0.00286 0.11141 D92 -3.02709 -0.00003 -0.00038 -0.00218 -0.00257 -3.02966 D93 3.14145 0.00001 -0.00010 0.00037 0.00027 -3.14147 D94 0.00158 -0.00000 0.00013 -0.00025 -0.00012 0.00146 D95 -0.00035 0.00001 -0.00005 0.00044 0.00039 0.00004 D96 -3.14022 -0.00000 0.00018 -0.00018 0.00000 -3.14021 D97 3.14120 -0.00001 0.00019 -0.00072 -0.00053 3.14067 D98 -0.00214 -0.00000 -0.00004 -0.00010 -0.00014 -0.00228 D99 -0.00186 -0.00000 0.00005 -0.00019 -0.00014 -0.00200 D100 3.13799 0.00001 -0.00018 0.00043 0.00025 3.13824 D101 -3.13613 0.00000 -0.00006 0.00018 0.00012 -3.13601 D102 0.01353 -0.00000 -0.00008 0.00017 0.00009 0.01361 D103 0.00523 -0.00000 -0.00001 -0.00016 -0.00017 0.00506 D104 -3.12830 -0.00001 -0.00003 -0.00017 -0.00020 -3.12850 D105 3.13727 -0.00000 0.00005 -0.00022 -0.00017 3.13710 D106 -0.00232 -0.00000 0.00005 -0.00022 -0.00016 -0.00249 D107 -0.00410 0.00000 -0.00001 0.00011 0.00011 -0.00399 D108 3.13950 0.00000 -0.00000 0.00011 0.00011 3.13961 D109 -0.00283 0.00000 0.00001 0.00012 0.00013 -0.00270 D110 -3.14038 -0.00000 0.00001 0.00000 0.00002 -3.14037 D111 3.13082 0.00000 0.00003 0.00014 0.00016 3.13099 D112 -0.00673 0.00000 0.00003 0.00002 0.00005 -0.00668 D113 0.00059 -0.00000 0.00002 -0.00003 -0.00001 0.00058 D114 -3.13966 -0.00000 -0.00002 0.00001 -0.00001 -3.13966 D115 3.14015 -0.00000 0.00001 -0.00003 -0.00002 3.14013 D116 -0.00010 -0.00000 -0.00003 0.00001 -0.00002 -0.00011 D117 -0.00077 -0.00000 0.00000 -0.00004 -0.00003 -0.00081 D118 -3.14065 -0.00000 0.00005 -0.00020 -0.00015 -3.14080 D119 3.13680 0.00000 -0.00000 0.00008 0.00008 3.13688 D120 -0.00308 -0.00000 0.00005 -0.00008 -0.00004 -0.00311 D121 0.00189 -0.00000 -0.00001 -0.00001 -0.00003 0.00186 D122 -3.14143 0.00000 -0.00006 0.00015 0.00009 -3.14133 D123 -3.14105 -0.00000 0.00002 -0.00005 -0.00003 -3.14108 D124 -0.00117 0.00000 -0.00003 0.00011 0.00009 -0.00109 Item Value Threshold Converged? Maximum Force 0.000359 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.027439 0.000006 NO RMS Displacement 0.006199 0.000004 NO Predicted change in Energy=-2.481449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748733 -1.703913 2.572171 2 9 0 -3.561451 -1.108795 1.741704 3 9 0 -7.001239 -1.095198 -1.425174 4 8 0 -0.862754 0.274127 -1.259867 5 7 0 -2.121443 2.035581 0.717437 6 7 0 1.547593 -1.025035 0.236659 7 7 0 -1.813842 2.734384 -0.395387 8 7 0 -3.503462 3.731779 0.711329 9 7 0 8.640685 0.954299 -1.670676 10 6 0 -1.551819 -0.214330 -0.138221 11 6 0 -0.886408 -1.566226 0.265215 12 6 0 -1.423795 0.803123 1.018405 13 6 0 -3.028512 -0.455657 -0.472850 14 6 0 -0.804163 -2.520560 -0.927294 15 6 0 0.476961 -1.386363 0.875560 16 6 0 -3.960974 -0.887533 0.470538 17 6 0 -3.507585 -0.252801 -1.768483 18 6 0 2.648135 -0.970687 1.061158 19 6 0 -5.297011 -1.109548 0.182681 20 6 0 -4.840037 -0.462541 -2.108753 21 6 0 -3.131114 2.640324 1.360238 22 6 0 2.400631 -1.307043 2.368981 23 6 0 -5.713848 -0.887842 -1.120992 24 6 0 3.942774 -0.567385 0.494820 25 6 0 -2.672355 3.740017 -0.355566 26 6 0 5.124770 -0.612484 1.248546 27 6 0 4.005905 -0.123906 -0.833794 28 6 0 6.333454 -0.221777 0.697923 29 6 0 5.209814 0.268392 -1.395942 30 6 0 6.382845 0.222594 -0.631081 31 6 0 7.627922 0.625849 -1.203868 32 1 0 -1.530611 -2.009492 1.031060 33 1 0 -0.365071 1.031418 1.166076 34 1 0 -1.838286 0.407657 1.945742 35 1 0 -0.147036 -2.109412 -1.694989 36 1 0 -1.794751 -2.682484 -1.360020 37 1 0 -0.406050 -3.486779 -0.606810 38 1 0 -1.054949 1.229398 -1.322988 39 1 0 -2.800664 0.071894 -2.523654 40 1 0 -5.984212 -1.443299 0.950883 41 1 0 -5.199832 -0.302066 -3.118724 42 1 0 -3.549479 2.261871 2.282635 43 1 0 3.083274 -1.337332 3.206208 44 1 0 -2.689762 4.501971 -1.122812 45 1 0 5.107553 -0.962893 2.275248 46 1 0 3.092542 -0.090779 -1.417091 47 1 0 7.242207 -0.261468 1.288879 48 1 0 5.248314 0.611767 -2.424287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429619 0.000000 3 F 8.741360 4.675622 0.000000 4 O 4.603699 4.266716 6.291532 0.000000 5 N 5.065744 3.606917 6.181017 2.932021 0.000000 6 N 2.560013 5.326773 8.709141 3.120446 4.802118 7 N 5.922133 4.731947 6.529567 2.775745 1.349563 8 N 7.147772 4.949363 6.332361 4.776433 2.187945 9 N 9.346162 12.837166 15.777531 9.536601 11.076807 10 C 3.854558 2.893581 5.668188 1.404098 2.473605 11 C 2.831022 3.089518 6.361639 2.390258 3.834427 12 C 3.663235 2.957730 6.378290 2.405229 1.447842 13 C 5.009778 2.369571 4.135033 2.417123 2.906170 14 C 3.914671 4.088921 6.378346 2.815015 5.019839 15 C 1.747337 4.139568 7.829536 3.018627 4.299581 16 C 5.221558 1.350718 3.588881 3.733995 3.462575 17 C 6.250060 3.613453 3.610140 2.744353 3.652106 18 C 2.535450 6.248294 9.965328 4.388970 5.648421 19 C 6.527936 2.332964 2.343032 4.863963 4.501337 20 C 7.395025 4.108338 2.353365 4.133046 4.649594 21 C 5.949318 3.792967 6.057270 4.196344 1.341024 22 C 1.711011 5.998267 10.140791 5.130138 5.860877 23 C 7.488016 3.588406 1.338992 4.990248 4.983131 24 C 3.976051 7.626352 11.123686 5.184609 6.603009 25 C 7.064833 5.357240 6.577432 4.013081 2.088048 26 C 4.700309 8.714355 12.426661 6.551997 7.733171 27 C 4.970532 8.054073 11.065729 4.903449 6.679379 28 C 6.074425 9.989266 13.530870 7.474240 8.751076 29 C 6.287858 9.416824 12.286987 6.074096 7.831772 30 C 6.761322 10.309789 13.472226 7.273014 8.799337 31 C 8.185933 11.699891 14.731712 8.498142 10.036377 32 H 2.768359 2.332505 6.066036 3.302922 4.100007 33 H 3.271039 3.889564 7.434770 2.589668 2.072308 34 H 3.397617 2.304464 6.346475 3.353420 2.058895 35 H 4.378982 4.946749 6.934085 2.526428 5.186429 36 H 4.784249 3.901079 5.443459 3.101644 5.165529 37 H 3.823357 4.596400 7.062995 3.844408 5.932341 38 H 5.199024 4.598047 6.385339 0.976457 2.439400 39 H 6.459035 4.490668 4.495953 2.322402 3.849945 40 H 6.930298 2.570420 2.607905 5.836634 5.203661 41 H 8.350861 5.192193 2.596582 4.753693 5.445843 42 H 5.855416 3.413816 6.077204 4.870209 2.130807 43 H 2.446726 6.808038 11.099808 6.173635 6.682784 44 H 7.999321 6.359716 7.071673 4.607755 3.129310 45 H 4.431319 8.686633 12.662286 7.047824 7.979725 46 H 4.899985 7.435723 10.143635 3.975203 6.021898 47 H 6.774414 10.846292 14.523669 8.513129 9.658205 48 H 7.111483 9.895847 12.408203 6.230171 8.137014 6 7 8 9 10 6 N 0.000000 7 N 5.082515 0.000000 8 N 6.954548 2.252650 0.000000 9 N 7.607079 10.681395 12.683400 0.000000 10 C 3.225543 2.971481 4.483572 10.373102 0.000000 11 C 2.493604 4.448795 5.925947 10.043218 1.559858 12 C 3.575252 2.425018 3.605043 10.418626 1.545763 13 C 4.665654 3.414349 4.377496 11.814944 1.533244 14 C 3.020287 5.377435 7.004501 10.091204 2.549573 15 C 1.298077 4.882994 6.485839 8.866138 2.552912 16 C 5.515243 4.298637 4.648154 12.914292 2.574455 17 C 5.492883 3.698301 4.693225 12.208486 2.546420 18 C 1.376207 5.979825 7.750981 6.861424 4.432854 19 C 6.845338 5.219429 5.189869 14.211044 3.864047 20 C 6.827823 4.723750 5.227965 13.562051 3.841482 21 C 6.048767 2.196878 1.323253 12.272097 3.590070 22 C 2.313870 6.460390 7.936993 7.769863 4.806448 23 C 7.388543 5.371878 5.439127 14.482688 4.329197 24 C 2.452139 6.695729 8.600938 5.392148 5.542197 25 C 6.392528 1.322849 1.352431 11.724957 4.115787 26 C 3.740363 7.877080 9.675103 4.830975 6.830702 27 C 2.828640 6.498576 8.581626 4.831571 5.601812 28 C 4.874675 8.735711 10.601684 3.509520 7.929484 29 C 4.213100 7.510924 9.610246 3.509533 6.894532 30 C 5.068454 8.576149 10.576177 2.591137 7.961954 31 C 6.463044 9.708062 11.714200 1.162531 9.279501 32 H 3.327998 4.961787 6.079191 10.933376 2.142493 33 H 2.958225 2.727123 4.165122 9.442285 2.159039 34 H 4.054349 3.300779 3.917445 11.098925 2.193589 35 H 2.789069 5.284843 7.153703 9.306500 2.826354 36 H 4.058052 5.502121 6.953629 11.055361 2.764705 37 H 3.253974 6.381963 7.964863 10.134022 3.498755 38 H 3.779973 1.923888 4.049144 9.705766 1.932590 39 H 5.265921 3.548548 4.934956 11.506984 2.707735 40 H 7.577146 6.054540 5.743948 15.050204 4.726798 41 H 7.570272 5.301087 5.815400 13.972660 4.711592 42 H 6.400773 3.226066 2.152150 12.881712 3.997844 43 H 3.357688 7.316564 8.677869 7.740826 5.824983 44 H 7.095853 2.102557 2.149273 11.885502 4.950538 45 H 4.102807 8.289020 9.931534 5.632846 7.122669 46 H 2.448386 5.753089 7.915137 5.651406 4.818803 47 H 5.841133 9.686274 11.478197 3.491818 8.909194 48 H 4.843046 7.648267 9.806128 3.491911 7.221519 11 12 13 14 15 11 C 0.000000 12 C 2.543599 0.000000 13 C 2.523235 2.526556 0.000000 14 C 1.529574 3.900840 3.068888 0.000000 15 C 1.504542 2.902951 3.869465 2.485551 0.000000 16 C 3.155271 3.097701 1.394985 3.819184 4.484210 17 C 3.568135 3.636468 1.396183 3.627509 4.914523 18 C 3.671673 4.441716 5.902775 4.274858 2.218385 19 C 4.434951 4.399835 2.450181 4.838252 5.821981 20 C 4.741838 4.801222 2.440871 4.681834 6.166850 21 C 4.892121 2.531225 3.599422 6.105918 5.428381 22 C 3.911218 4.571990 6.186796 4.754866 2.436617 23 C 5.068131 5.083398 2.796052 5.177673 6.523869 24 C 4.936740 5.563497 7.039013 5.326416 3.581557 25 C 5.633045 3.474485 4.212397 6.558341 6.141143 26 C 6.165292 6.703776 8.334495 6.597521 4.726536 27 C 5.217551 5.811340 7.051479 5.374890 4.119361 28 C 7.356710 7.831222 9.437786 7.672764 5.973803 29 C 6.579453 7.079533 8.321440 6.645736 5.504347 30 C 7.539580 8.000091 9.437092 7.698423 6.303823 31 C 8.913878 9.322205 10.736089 9.004245 7.714225 32 H 1.094532 2.814671 2.630562 2.150365 2.107799 33 H 2.798410 1.093079 3.462858 4.146269 2.576641 34 H 2.761604 1.090023 2.830466 4.230627 3.118359 35 H 2.164284 4.180368 3.539976 1.090969 2.742243 36 H 2.170831 4.236032 2.695922 1.093040 3.440701 37 H 2.163261 4.698978 4.010356 1.093062 2.718250 38 H 3.219676 2.408294 2.730768 3.779108 3.744672 39 H 3.758405 3.869967 2.129793 3.640769 4.942064 40 H 5.145178 5.084129 3.426167 5.614352 6.461862 41 H 5.626258 5.709268 3.426204 5.389433 7.025382 42 H 5.080970 2.871368 3.905005 6.380599 5.612636 43 H 4.945726 5.448092 7.187959 5.796381 3.496740 44 H 6.480873 4.457461 5.011514 7.273902 6.978115 45 H 6.350733 6.881640 8.602609 6.901521 4.856011 46 H 4.564991 5.208455 6.204194 4.618229 3.711610 47 H 8.296063 8.735337 10.422527 8.646328 6.870573 48 H 7.043571 7.510378 8.570492 6.977459 6.135741 16 17 18 19 20 16 C 0.000000 17 C 2.371004 0.000000 18 C 6.635967 6.812864 0.000000 19 C 1.384611 2.782643 7.994770 0.000000 20 C 2.757918 1.391116 8.147347 2.424482 0.000000 21 C 3.731757 4.277943 6.821185 4.487683 4.958033 22 C 6.652074 7.289516 1.372878 8.004536 8.555148 23 C 2.367601 2.385397 8.642419 1.386532 1.385676 24 C 7.910267 7.792905 1.469518 9.260940 9.161188 25 C 4.874137 4.317006 7.246065 5.540471 5.043214 26 C 9.123141 9.151470 2.509412 10.487930 10.516241 27 C 8.108981 7.572503 2.480206 9.410046 8.943763 28 C 10.318439 10.145451 3.778145 11.675673 11.523120 29 C 9.429913 8.740909 3.759636 10.713737 10.101578 30 C 10.461383 9.966961 4.270323 11.783712 11.340460 31 C 11.806628 11.184379 5.698908 13.114420 12.548044 32 H 2.734893 3.851212 4.306035 3.964267 4.817031 33 H 4.134811 4.487343 3.619232 5.465788 5.742973 34 H 2.891288 4.125316 4.776012 4.168102 5.119247 35 H 4.552869 3.840013 4.087300 5.572039 4.990756 36 H 3.356384 3.000668 5.341497 4.137618 3.842202 37 H 4.533679 4.628998 4.294285 5.495091 5.573338 38 H 4.017849 2.900138 4.923145 5.072751 4.219832 39 H 3.351418 1.084180 6.605094 3.866756 2.148675 40 H 2.152464 3.865995 8.645978 1.083406 3.410630 41 H 3.841919 2.165474 8.916785 3.400110 1.084088 42 H 3.656743 4.768321 7.095904 4.339371 5.326561 43 H 7.570181 8.328457 2.219237 8.911946 9.580863 44 H 5.762073 4.867605 7.950651 6.323860 5.499286 45 H 9.246666 9.543406 2.742775 10.613920 10.882296 46 H 7.345069 6.611460 2.667106 8.601265 7.971350 47 H 11.250462 11.176116 4.654068 12.616454 12.552488 48 H 9.769283 8.822886 4.627464 10.998322 10.150297 21 22 23 24 25 21 C 0.000000 22 C 6.870187 0.000000 23 C 5.027422 8.843099 0.000000 24 C 7.815257 2.537278 9.796117 0.000000 25 C 2.088964 7.657099 5.590495 7.939573 0.000000 26 C 8.874281 3.026338 11.098026 1.402587 9.072630 27 C 7.961896 3.772862 9.753958 1.402097 7.730315 28 C 9.910012 4.408779 12.202032 2.424055 9.894961 29 C 9.099103 4.954609 10.988125 2.424644 8.675434 30 C 10.016297 5.215189 12.157429 2.801012 9.718273 31 C 11.242313 6.620113 13.427619 4.229617 10.794136 32 H 4.928566 4.211666 4.836207 5.685523 6.023551 33 H 3.205818 3.816345 6.125656 4.643737 3.869815 34 H 2.645567 4.592139 5.109125 6.039581 4.134770 35 H 6.387420 4.863152 5.728098 4.888728 6.510539 36 H 6.125191 5.779144 4.317083 6.390091 6.559546 37 H 6.988323 4.635087 5.932250 5.352450 7.577985 38 H 3.674354 5.657314 5.121411 5.613386 3.139286 39 H 4.668045 7.272744 3.372713 7.415782 4.262886 40 H 4.998371 8.505007 2.162012 9.975985 6.288241 41 H 5.744420 9.428251 2.144360 9.834397 5.510138 42 H 1.081236 6.938906 5.117603 8.205780 3.148709 43 H 7.605786 1.080680 9.814075 2.946724 8.461264 44 H 3.134654 8.476400 6.180225 8.503273 1.081453 45 H 9.038587 2.730322 11.342081 2.164038 9.463906 46 H 7.342096 4.036382 8.847344 2.146032 7.002562 47 H 10.771782 5.069587 13.193150 3.407399 10.817330 48 H 9.415545 5.896316 11.140754 3.408228 8.763707 26 27 28 29 30 26 C 0.000000 27 C 2.413858 0.000000 28 C 1.384469 2.788049 0.000000 29 C 2.788637 1.385390 2.426335 0.000000 30 C 2.411038 2.410602 1.402197 1.401111 0.000000 31 C 3.716661 3.717269 2.451719 2.451920 1.428606 32 H 6.803899 6.138903 8.071581 7.517475 8.388547 33 H 5.731280 4.943652 6.830806 6.182677 7.029819 34 H 7.071840 6.493301 8.290390 7.801408 8.617498 35 H 6.220702 4.683034 7.161420 5.868494 7.014948 36 H 7.679147 6.361670 8.738302 7.600848 8.708841 37 H 6.503376 5.552097 7.601544 6.801615 7.736223 38 H 6.942208 5.261463 7.796056 6.338463 7.537452 39 H 8.803998 7.015936 9.690042 8.091855 9.377707 40 H 11.143982 10.233685 12.380670 11.564761 12.578629 41 H 11.214581 9.486741 12.148660 10.566652 11.858417 42 H 9.196404 8.513982 10.312719 9.707271 10.549855 43 H 2.919855 4.318017 4.254366 5.317924 5.295784 44 H 9.635762 8.143355 10.346367 8.966666 10.043260 45 H 1.084988 3.403479 2.130737 3.873520 3.387993 46 H 3.392308 1.084235 3.872203 2.147625 3.397369 47 H 2.146713 3.872766 1.084729 3.408759 2.158487 48 H 3.873469 2.148130 3.408888 1.084842 2.157361 31 32 33 34 35 31 C 0.000000 32 H 9.788700 0.000000 33 H 8.346800 3.259424 0.000000 34 H 9.978815 2.602674 1.779696 0.000000 35 H 8.256683 3.058694 4.254180 4.738237 0.000000 36 H 9.987803 2.497990 4.713620 4.525365 1.776396 37 H 9.045158 2.475810 4.853753 4.871700 1.774363 38 H 8.704637 4.032147 2.590477 3.460271 3.479992 39 H 10.526353 4.310591 4.524037 4.584148 3.533628 40 H 13.936086 4.490163 6.143718 4.648062 6.443366 41 H 13.003037 5.796481 6.596409 6.119847 5.551961 42 H 11.822291 4.887413 3.591820 2.545543 6.819547 43 H 6.629983 5.144998 4.654482 5.371733 5.920536 44 H 11.022046 6.955713 4.763185 5.186949 7.106562 45 H 4.580459 6.834369 5.929347 7.087430 6.684908 46 H 4.596596 5.572113 4.459503 5.989169 3.827136 47 H 2.673929 8.948989 7.717339 9.128776 8.180420 48 H 2.674351 8.047624 6.676594 8.328188 6.086582 36 37 38 39 40 36 H 0.000000 37 H 1.772768 0.000000 38 H 3.981395 4.814178 0.000000 39 H 3.154759 4.698151 2.414319 0.000000 40 H 4.942412 6.141507 6.050738 4.950070 0.000000 41 H 4.511542 6.279527 4.769707 2.499992 4.298764 42 H 6.387069 7.160797 4.504353 5.334523 4.629230 43 H 6.815790 5.597733 6.650310 8.332945 9.344358 44 H 7.243874 8.324766 3.663661 4.647606 7.106324 45 H 7.988364 6.713872 7.465245 9.308069 11.180876 46 H 5.532253 4.942622 4.353551 5.998402 9.477556 47 H 9.723404 8.514229 8.825380 10.747363 13.283415 48 H 7.847899 7.216171 6.428488 8.067675 11.907338 41 42 43 44 45 41 H 0.000000 42 H 6.202590 0.000000 43 H 10.473127 7.602675 0.000000 44 H 5.776061 4.165840 9.282555 0.000000 45 H 11.652203 9.238147 2.259336 10.109880 0.000000 46 H 8.467802 7.958604 4.788411 7.390196 4.295838 47 H 13.199733 11.127231 4.704291 11.276108 2.453908 48 H 10.510999 10.113314 6.339469 8.935356 4.958326 46 47 48 46 H 0.000000 47 H 4.956928 0.000000 48 H 2.481001 4.304155 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760037 0.0625878 0.0596645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.6030240085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000363 -0.000297 0.001013 Rot= 1.000000 0.000053 -0.000028 0.000025 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 954. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 366 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 954. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1636 1442. Error on total polarization charges = 0.00971 SCF Done: E(RPBE1PBE) = -1793.74924083 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000031591 -0.000009521 0.000023589 2 9 -0.000056808 -0.000010043 0.000004833 3 9 0.000009935 -0.000001529 -0.000001378 4 8 0.000082382 -0.000061002 0.000041748 5 7 -0.000074384 0.000015011 -0.000190616 6 7 -0.000033015 0.000051607 -0.000049774 7 7 0.000119781 -0.000027850 -0.000037707 8 7 -0.000092726 0.000070085 0.000087247 9 7 0.000077331 0.000019742 0.000011420 10 6 -0.000045805 0.000071405 -0.000012402 11 6 0.000013839 -0.000079702 0.000036724 12 6 0.000074119 0.000040115 0.000042587 13 6 0.000005180 -0.000014734 -0.000036572 14 6 0.000001651 -0.000001550 -0.000022194 15 6 -0.000019875 -0.000037441 0.000011097 16 6 -0.000066124 -0.000017314 0.000009199 17 6 -0.000031344 0.000001597 -0.000028675 18 6 0.000020342 -0.000045829 0.000028566 19 6 0.000053423 -0.000005961 0.000064621 20 6 0.000016316 0.000016775 -0.000011810 21 6 0.000020815 0.000090254 0.000050073 22 6 -0.000012645 0.000011304 -0.000024568 23 6 -0.000016470 0.000013632 -0.000016726 24 6 -0.000001500 -0.000010581 0.000037728 25 6 -0.000006906 -0.000159989 0.000101333 26 6 0.000035845 -0.000008925 0.000068851 27 6 0.000039727 0.000031487 -0.000118736 28 6 0.000027923 -0.000025315 0.000074815 29 6 -0.000044449 0.000016710 -0.000073106 30 6 0.000033643 0.000010339 0.000012651 31 6 -0.000163563 -0.000032044 -0.000030004 32 1 0.000058337 0.000036808 -0.000044739 33 1 -0.000013033 0.000020686 0.000028837 34 1 -0.000001992 0.000015706 -0.000040459 35 1 0.000002025 -0.000012049 -0.000020767 36 1 0.000011362 0.000012088 0.000006825 37 1 -0.000015678 0.000015011 0.000000893 38 1 -0.000045262 0.000014288 0.000041887 39 1 -0.000013848 0.000001145 -0.000007138 40 1 -0.000014075 -0.000006071 0.000007041 41 1 -0.000006318 0.000003688 -0.000016774 42 1 0.000002956 -0.000000042 -0.000018791 43 1 0.000009114 -0.000010274 0.000008197 44 1 0.000007211 -0.000022902 0.000011943 45 1 0.000009426 0.000016159 -0.000013682 46 1 0.000037430 0.000009680 -0.000000266 47 1 -0.000008752 -0.000009302 0.000019121 48 1 -0.000017132 0.000004649 -0.000014939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190616 RMS 0.000045188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146641 RMS 0.000034604 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= -1.74D-06 DEPred=-2.48D-06 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 4.2426D-01 5.8465D-02 Trust test= 7.00D-01 RLast= 1.95D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00363 0.00435 0.00513 0.00680 0.00789 Eigenvalues --- 0.00989 0.01146 0.01275 0.01498 0.01671 Eigenvalues --- 0.01697 0.01702 0.01738 0.01794 0.01870 Eigenvalues --- 0.01983 0.02074 0.02076 0.02138 0.02145 Eigenvalues --- 0.02169 0.02180 0.02182 0.02184 0.02192 Eigenvalues --- 0.02212 0.02218 0.02234 0.02243 0.02269 Eigenvalues --- 0.02272 0.02282 0.02393 0.02506 0.02520 Eigenvalues --- 0.02561 0.02607 0.02891 0.03862 0.04836 Eigenvalues --- 0.04887 0.05371 0.05582 0.05632 0.05708 Eigenvalues --- 0.05837 0.06683 0.07477 0.09288 0.12769 Eigenvalues --- 0.14004 0.15933 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16016 0.16080 0.16238 0.16807 Eigenvalues --- 0.17311 0.18795 0.19094 0.21834 0.22192 Eigenvalues --- 0.22458 0.23007 0.23285 0.23629 0.24006 Eigenvalues --- 0.24141 0.24480 0.24716 0.24932 0.24990 Eigenvalues --- 0.25000 0.25000 0.25081 0.25197 0.25893 Eigenvalues --- 0.27160 0.27638 0.28931 0.29381 0.30051 Eigenvalues --- 0.30431 0.31966 0.33125 0.33514 0.34435 Eigenvalues --- 0.34442 0.34487 0.34632 0.34791 0.35105 Eigenvalues --- 0.35309 0.35397 0.35407 0.35478 0.35483 Eigenvalues --- 0.35554 0.35632 0.35806 0.35860 0.35990 Eigenvalues --- 0.36204 0.39782 0.41256 0.41707 0.42364 Eigenvalues --- 0.42950 0.43020 0.44921 0.45690 0.46396 Eigenvalues --- 0.46697 0.46770 0.47426 0.47622 0.47763 Eigenvalues --- 0.47876 0.48179 0.48761 0.50370 0.52480 Eigenvalues --- 0.52837 0.53358 0.55648 0.56751 0.60301 Eigenvalues --- 0.62581 0.65336 1.26601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.14302056D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45254 0.07554 -0.21258 -0.17398 -0.04378 RFO-DIIS coefs: -0.04666 -0.05108 Iteration 1 RMS(Cart)= 0.00389545 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30199 0.00002 -0.00040 0.00025 -0.00016 3.30183 R2 3.23334 -0.00002 0.00022 -0.00014 0.00007 3.23341 R3 2.55249 -0.00001 -0.00001 -0.00002 -0.00003 2.55246 R4 2.53033 -0.00001 0.00000 -0.00002 -0.00001 2.53031 R5 2.65336 -0.00006 0.00008 -0.00010 -0.00002 2.65334 R6 1.84524 0.00002 0.00008 -0.00001 0.00008 1.84531 R7 2.55030 -0.00009 0.00002 -0.00006 -0.00004 2.55026 R8 2.73603 -0.00001 0.00022 -0.00017 0.00004 2.73607 R9 2.53417 0.00007 -0.00008 0.00010 0.00002 2.53418 R10 2.45301 0.00005 -0.00009 0.00011 0.00002 2.45303 R11 2.60065 0.00006 -0.00031 0.00029 -0.00002 2.60063 R12 2.49982 -0.00000 0.00006 -0.00007 -0.00001 2.49981 R13 2.50059 -0.00007 -0.00009 0.00001 -0.00008 2.50051 R14 2.55573 0.00005 -0.00031 0.00027 -0.00004 2.55568 R15 2.19686 0.00007 -0.00012 0.00011 -0.00001 2.19685 R16 2.94770 0.00007 -0.00034 0.00046 0.00012 2.94783 R17 2.92107 0.00004 -0.00014 0.00011 -0.00002 2.92105 R18 2.89741 0.00013 -0.00047 0.00066 0.00020 2.89761 R19 2.89048 0.00001 -0.00022 0.00027 0.00005 2.89053 R20 2.84317 0.00002 -0.00001 0.00006 0.00006 2.84323 R21 2.06837 -0.00008 0.00026 -0.00034 -0.00007 2.06829 R22 2.06562 -0.00000 0.00003 -0.00001 0.00002 2.06564 R23 2.05985 -0.00004 0.00017 -0.00019 -0.00002 2.05983 R24 2.63614 0.00011 -0.00006 0.00024 0.00018 2.63632 R25 2.63840 0.00006 -0.00035 0.00032 -0.00003 2.63837 R26 2.06163 0.00001 -0.00010 0.00008 -0.00002 2.06161 R27 2.06555 -0.00002 0.00012 -0.00013 -0.00001 2.06553 R28 2.06559 -0.00002 0.00006 -0.00008 -0.00002 2.06557 R29 2.61654 -0.00004 0.00004 -0.00010 -0.00006 2.61647 R30 2.62883 -0.00001 0.00012 -0.00008 0.00004 2.62887 R31 2.04880 -0.00000 0.00004 -0.00003 0.00000 2.04881 R32 2.59436 -0.00001 0.00009 -0.00008 0.00000 2.59437 R33 2.77699 0.00003 -0.00004 0.00012 0.00008 2.77707 R34 2.62016 0.00004 -0.00005 0.00011 0.00006 2.62022 R35 2.04734 0.00002 -0.00006 0.00008 0.00002 2.04736 R36 2.61855 0.00001 -0.00014 0.00008 -0.00006 2.61849 R37 2.04863 0.00002 -0.00008 0.00010 0.00002 2.04865 R38 2.04324 -0.00002 0.00007 -0.00007 0.00000 2.04324 R39 2.04219 0.00001 -0.00009 0.00010 0.00001 2.04220 R40 2.65051 0.00005 -0.00018 0.00020 0.00002 2.65053 R41 2.64958 0.00012 -0.00040 0.00051 0.00011 2.64969 R42 2.04365 -0.00002 0.00002 -0.00004 -0.00002 2.04363 R43 2.61627 -0.00003 0.00003 -0.00011 -0.00009 2.61618 R44 2.05033 -0.00002 0.00011 -0.00009 0.00002 2.05035 R45 2.61801 -0.00006 0.00018 -0.00023 -0.00005 2.61796 R46 2.04891 -0.00003 0.00011 -0.00015 -0.00004 2.04887 R47 2.64977 0.00009 -0.00025 0.00035 0.00009 2.64986 R48 2.04984 0.00000 0.00001 0.00002 0.00002 2.04987 R49 2.64772 0.00004 -0.00020 0.00020 -0.00000 2.64771 R50 2.05005 0.00001 -0.00002 0.00006 0.00004 2.05009 R51 2.69967 -0.00007 0.00029 -0.00032 -0.00004 2.69964 A1 1.56350 0.00000 -0.00003 0.00007 0.00005 1.56354 A2 1.87065 -0.00011 -0.00009 -0.00051 -0.00061 1.87004 A3 2.09711 -0.00002 0.00034 -0.00026 0.00008 2.09719 A4 1.91066 0.00007 -0.00030 0.00045 0.00015 1.91081 A5 2.27447 -0.00005 0.00001 -0.00018 -0.00017 2.27430 A6 1.95594 -0.00002 0.00009 -0.00006 0.00004 1.95597 A7 1.79352 -0.00012 0.00024 -0.00044 -0.00020 1.79332 A8 1.79154 -0.00012 0.00012 -0.00016 -0.00005 1.79150 A9 1.87419 -0.00004 -0.00007 -0.00022 -0.00029 1.87390 A10 1.90510 -0.00004 -0.00000 -0.00054 -0.00055 1.90455 A11 1.93164 0.00001 0.00016 -0.00005 0.00011 1.93175 A12 1.91942 0.00005 0.00061 -0.00019 0.00041 1.91984 A13 1.90804 0.00001 -0.00049 0.00068 0.00019 1.90823 A14 1.92482 0.00001 -0.00018 0.00030 0.00012 1.92494 A15 1.94125 -0.00002 -0.00055 0.00043 -0.00012 1.94113 A16 1.96911 0.00002 0.00013 -0.00009 0.00004 1.96915 A17 1.85551 0.00000 0.00037 -0.00029 0.00008 1.85559 A18 1.91999 -0.00000 0.00016 -0.00005 0.00011 1.92009 A19 1.90126 0.00001 -0.00007 0.00009 0.00002 1.90128 A20 1.87330 -0.00000 -0.00001 -0.00012 -0.00013 1.87317 A21 1.94427 -0.00003 0.00023 -0.00042 -0.00019 1.94408 A22 1.89337 -0.00000 0.00029 -0.00020 0.00009 1.89345 A23 1.87806 -0.00000 -0.00021 0.00007 -0.00014 1.87792 A24 1.89524 0.00002 -0.00023 0.00031 0.00008 1.89531 A25 1.94580 0.00002 -0.00017 0.00025 0.00008 1.94588 A26 1.90620 -0.00001 0.00011 -0.00002 0.00009 1.90629 A27 2.14709 0.00009 -0.00043 0.00041 -0.00002 2.14706 A28 2.10614 -0.00005 0.00020 -0.00017 0.00003 2.10617 A29 2.02995 -0.00004 0.00023 -0.00024 -0.00000 2.02994 A30 1.92396 0.00004 -0.00043 0.00046 0.00003 1.92399 A31 1.93088 -0.00002 -0.00008 -0.00000 -0.00008 1.93080 A32 1.92039 -0.00002 0.00017 -0.00017 0.00000 1.92039 A33 1.89982 -0.00001 0.00006 -0.00007 -0.00000 1.89982 A34 1.89660 -0.00000 0.00012 -0.00007 0.00005 1.89664 A35 1.89147 0.00001 0.00017 -0.00016 0.00001 1.89148 A36 1.98254 -0.00000 0.00008 -0.00010 -0.00002 1.98252 A37 2.10960 0.00002 0.00009 0.00002 0.00011 2.10971 A38 2.19076 -0.00002 -0.00014 0.00006 -0.00009 2.19067 A39 2.08225 0.00007 -0.00017 0.00028 0.00012 2.08236 A40 2.04294 -0.00008 0.00035 -0.00041 -0.00006 2.04288 A41 2.15800 0.00001 -0.00018 0.00012 -0.00005 2.15795 A42 2.13381 0.00003 -0.00012 0.00015 0.00003 2.13384 A43 2.05573 0.00000 -0.00006 0.00007 0.00001 2.05575 A44 2.09361 -0.00003 0.00018 -0.00022 -0.00004 2.09356 A45 2.00080 -0.00000 -0.00005 0.00004 -0.00001 2.00079 A46 2.07656 0.00006 -0.00033 0.00042 0.00009 2.07665 A47 2.20582 -0.00006 0.00038 -0.00046 -0.00008 2.20574 A48 2.04870 0.00000 0.00005 -0.00002 0.00002 2.04873 A49 2.11067 0.00000 0.00000 0.00004 0.00004 2.11071 A50 2.12381 -0.00001 -0.00005 -0.00001 -0.00006 2.12375 A51 2.06681 -0.00001 0.00004 -0.00007 -0.00003 2.06678 A52 2.12169 0.00000 -0.00002 0.00003 0.00001 2.12170 A53 2.09468 0.00000 -0.00002 0.00004 0.00002 2.09470 A54 1.92704 0.00002 0.00015 -0.00021 -0.00007 1.92698 A55 2.14409 -0.00001 0.00020 -0.00005 0.00015 2.14424 A56 2.21202 -0.00001 -0.00034 0.00026 -0.00008 2.21194 A57 1.92198 0.00002 -0.00010 0.00004 -0.00006 1.92192 A58 2.10755 -0.00001 0.00007 -0.00002 0.00005 2.10760 A59 2.25364 -0.00001 0.00003 -0.00002 0.00001 2.25365 A60 2.06904 -0.00000 -0.00008 0.00003 -0.00005 2.06899 A61 2.08506 -0.00001 0.00010 -0.00008 0.00002 2.08508 A62 2.12909 0.00001 -0.00002 0.00005 0.00003 2.12912 A63 2.12529 -0.00007 0.00047 -0.00056 -0.00009 2.12520 A64 2.08480 0.00005 -0.00030 0.00036 0.00007 2.08486 A65 2.07310 0.00002 -0.00017 0.00019 0.00002 2.07312 A66 2.00197 0.00015 -0.00020 0.00036 0.00016 2.00213 A67 2.12316 -0.00009 0.00019 -0.00034 -0.00014 2.12302 A68 2.15804 -0.00006 0.00001 -0.00003 -0.00002 2.15802 A69 2.10939 -0.00002 0.00011 -0.00013 -0.00003 2.10936 A70 2.10079 0.00002 -0.00009 0.00016 0.00006 2.10085 A71 2.07298 -0.00000 -0.00001 -0.00002 -0.00004 2.07295 A72 2.10970 0.00001 -0.00005 0.00005 -0.00001 2.10969 A73 2.07318 0.00002 -0.00022 0.00025 0.00002 2.07321 A74 2.10030 -0.00002 0.00028 -0.00030 -0.00002 2.10028 A75 2.09110 -0.00003 0.00024 -0.00023 0.00002 2.09111 A76 2.09948 -0.00001 0.00017 -0.00020 -0.00003 2.09945 A77 2.09260 0.00004 -0.00041 0.00043 0.00002 2.09262 A78 2.09068 -0.00005 0.00037 -0.00039 -0.00002 2.09066 A79 2.10030 0.00000 -0.00002 -0.00001 -0.00003 2.10027 A80 2.09220 0.00004 -0.00035 0.00040 0.00005 2.09225 A81 2.09240 0.00006 -0.00049 0.00051 0.00002 2.09242 A82 2.09459 -0.00001 0.00022 -0.00017 0.00005 2.09464 A83 2.09620 -0.00005 0.00027 -0.00034 -0.00007 2.09613 A84 3.14233 -0.00009 0.00036 -0.00438 -0.00402 3.13832 A85 3.14145 -0.00001 0.00009 -0.00063 -0.00054 3.14091 D1 0.00654 0.00000 -0.00004 0.00014 0.00010 0.00663 D2 3.12346 0.00000 0.00083 -0.00054 0.00029 3.12376 D3 -0.00429 -0.00001 0.00025 -0.00047 -0.00022 -0.00451 D4 3.13175 0.00000 0.00026 0.00011 0.00037 3.13212 D5 -2.80410 -0.00001 -0.00343 0.00091 -0.00252 -2.80662 D6 -0.72388 0.00000 -0.00275 0.00025 -0.00250 -0.72638 D7 1.39766 -0.00001 -0.00288 0.00024 -0.00264 1.39503 D8 3.10096 -0.00001 0.00058 0.00034 0.00092 3.10188 D9 0.00145 -0.00003 -0.00060 0.00007 -0.00053 0.00092 D10 -0.99171 0.00001 0.00262 0.00054 0.00316 -0.98855 D11 1.09345 0.00002 0.00266 0.00054 0.00320 1.09665 D12 -3.12947 0.00001 0.00283 0.00044 0.00327 -3.12619 D13 2.09784 0.00003 0.00406 0.00090 0.00496 2.10280 D14 -2.10019 0.00004 0.00410 0.00090 0.00500 -2.09519 D15 -0.03992 0.00003 0.00428 0.00080 0.00508 -0.03484 D16 -0.00668 0.00002 0.00069 -0.00034 0.00035 -0.00633 D17 -3.13997 0.00001 0.00006 0.00012 0.00017 -3.13979 D18 -3.10055 -0.00001 -0.00065 -0.00066 -0.00130 -3.10185 D19 0.04936 -0.00001 -0.00128 -0.00020 -0.00148 0.04787 D20 -0.00681 0.00001 -0.00018 0.00024 0.00006 -0.00674 D21 -3.12239 0.00001 -0.00110 0.00096 -0.00015 -3.12254 D22 0.00345 -0.00001 0.00038 -0.00063 -0.00025 0.00320 D23 -3.13375 -0.00001 -0.00011 -0.00021 -0.00032 -3.13408 D24 0.00426 0.00003 0.00033 0.00023 0.00056 0.00482 D25 3.14095 0.00001 0.00009 0.00017 0.00027 3.14122 D26 0.00860 -0.00000 -0.00045 0.00044 -0.00001 0.00860 D27 3.14148 0.00001 0.00022 -0.00004 0.00018 -3.14152 D28 -0.00812 -0.00002 0.00007 -0.00043 -0.00036 -0.00848 D29 3.13848 0.00000 0.00031 -0.00037 -0.00006 3.13842 D30 -0.91806 -0.00003 -0.00137 -0.00040 -0.00177 -0.91983 D31 1.24911 -0.00003 -0.00149 -0.00020 -0.00169 1.24741 D32 -2.98537 -0.00002 -0.00121 -0.00057 -0.00178 -2.98715 D33 -2.98906 0.00002 -0.00166 0.00049 -0.00117 -2.99024 D34 -0.82190 0.00001 -0.00178 0.00069 -0.00109 -0.82299 D35 1.22681 0.00002 -0.00150 0.00032 -0.00118 1.22563 D36 1.17843 -0.00003 -0.00150 -0.00020 -0.00170 1.17672 D37 -2.93759 -0.00003 -0.00163 0.00000 -0.00162 -2.93922 D38 -0.88888 -0.00002 -0.00134 -0.00037 -0.00171 -0.89059 D39 1.16719 0.00002 0.00059 0.00013 0.00073 1.16791 D40 -0.91686 0.00002 0.00025 0.00044 0.00069 -0.91618 D41 -3.01772 0.00001 0.00037 0.00011 0.00047 -3.01725 D42 -3.06410 -0.00002 0.00086 -0.00057 0.00029 -3.06381 D43 1.13504 -0.00002 0.00051 -0.00026 0.00025 1.13529 D44 -0.96582 -0.00003 0.00063 -0.00059 0.00004 -0.96578 D45 -0.95849 0.00002 0.00052 0.00035 0.00087 -0.95761 D46 -3.04253 0.00003 0.00017 0.00066 0.00083 -3.04170 D47 1.13979 0.00001 0.00029 0.00033 0.00062 1.14041 D48 -3.09340 0.00001 -0.00046 0.00070 0.00025 -3.09315 D49 0.05308 -0.00000 0.00029 -0.00029 -0.00000 0.05308 D50 1.12890 0.00004 -0.00016 0.00058 0.00043 1.12933 D51 -2.00780 0.00003 0.00059 -0.00041 0.00018 -2.00763 D52 -0.98352 -0.00003 -0.00048 0.00019 -0.00029 -0.98381 D53 2.16297 -0.00003 0.00027 -0.00080 -0.00054 2.16243 D54 1.12529 0.00001 0.00019 0.00045 0.00064 1.12593 D55 -0.97692 0.00001 0.00044 0.00023 0.00067 -0.97625 D56 -3.06641 0.00002 0.00018 0.00053 0.00071 -3.06570 D57 -1.06944 -0.00000 0.00031 0.00028 0.00059 -1.06884 D58 3.11153 -0.00001 0.00056 0.00007 0.00063 3.11216 D59 1.02204 0.00001 0.00029 0.00037 0.00067 1.02271 D60 -3.11832 -0.00000 0.00027 0.00040 0.00067 -3.11765 D61 1.06265 -0.00000 0.00053 0.00019 0.00071 1.06336 D62 -1.02684 0.00001 0.00026 0.00049 0.00075 -1.02609 D63 1.92711 0.00001 -0.00159 -0.00003 -0.00162 1.92549 D64 -1.24225 0.00001 -0.00060 -0.00079 -0.00139 -1.24365 D65 -2.17727 -0.00001 -0.00210 0.00044 -0.00166 -2.17893 D66 0.93655 -0.00001 -0.00111 -0.00033 -0.00144 0.93511 D67 -0.11108 -0.00000 -0.00211 0.00045 -0.00166 -0.11274 D68 3.00274 -0.00000 -0.00112 -0.00031 -0.00143 3.00131 D69 -0.00063 -0.00000 -0.00024 -0.00006 -0.00030 -0.00094 D70 -3.14154 -0.00001 0.00016 -0.00047 -0.00030 3.14135 D71 3.13627 0.00000 -0.00096 0.00089 -0.00006 3.13620 D72 -0.00464 0.00000 -0.00055 0.00048 -0.00006 -0.00470 D73 3.14073 0.00001 -0.00023 0.00046 0.00024 3.14097 D74 0.00757 0.00001 -0.00015 0.00040 0.00025 0.00783 D75 0.00372 0.00000 0.00047 -0.00047 0.00000 0.00372 D76 -3.12944 -0.00000 0.00055 -0.00053 0.00002 -3.12942 D77 -3.13876 -0.00001 0.00062 -0.00058 0.00005 -3.13872 D78 0.00291 -0.00000 0.00043 -0.00043 -0.00001 0.00291 D79 0.00215 -0.00000 0.00022 -0.00018 0.00005 0.00220 D80 -3.13936 -0.00000 0.00003 -0.00003 -0.00000 -3.13936 D81 -0.00044 -0.00000 -0.00008 0.00015 0.00007 -0.00037 D82 -3.14094 0.00000 -0.00021 0.00022 0.00001 -3.14093 D83 3.13254 0.00000 -0.00016 0.00022 0.00005 3.13259 D84 -0.00796 0.00000 -0.00029 0.00029 -0.00000 -0.00796 D85 0.00152 0.00001 -0.00041 0.00072 0.00031 0.00183 D86 -3.13392 -0.00000 -0.00042 0.00008 -0.00035 -3.13426 D87 3.13834 0.00001 0.00013 0.00027 0.00040 3.13874 D88 0.00290 -0.00001 0.00011 -0.00037 -0.00026 0.00264 D89 -3.03514 -0.00003 -0.00243 -0.00106 -0.00349 -3.03862 D90 0.10698 -0.00003 -0.00234 -0.00107 -0.00341 0.10357 D91 0.11141 -0.00002 -0.00298 -0.00059 -0.00357 0.10784 D92 -3.02966 -0.00002 -0.00290 -0.00060 -0.00350 -3.03315 D93 -3.14147 -0.00000 0.00009 -0.00008 0.00001 -3.14146 D94 0.00146 0.00000 0.00021 -0.00017 0.00003 0.00150 D95 0.00004 -0.00000 0.00029 -0.00023 0.00006 0.00010 D96 -3.14021 -0.00000 0.00040 -0.00032 0.00008 -3.14013 D97 3.14067 0.00000 -0.00016 0.00009 -0.00007 3.14060 D98 -0.00228 0.00000 -0.00027 0.00018 -0.00009 -0.00237 D99 -0.00200 0.00000 -0.00003 0.00002 -0.00001 -0.00201 D100 3.13824 -0.00000 -0.00015 0.00012 -0.00003 3.13820 D101 -3.13601 -0.00000 -0.00002 -0.00012 -0.00013 -3.13615 D102 0.01361 -0.00001 -0.00006 -0.00029 -0.00035 0.01326 D103 0.00506 -0.00000 -0.00010 -0.00011 -0.00021 0.00485 D104 -3.12850 -0.00001 -0.00014 -0.00029 -0.00043 -3.12893 D105 3.13710 0.00000 -0.00005 0.00014 0.00009 3.13719 D106 -0.00249 0.00000 -0.00004 0.00010 0.00006 -0.00243 D107 -0.00399 0.00000 0.00003 0.00014 0.00017 -0.00382 D108 3.13961 0.00000 0.00004 0.00010 0.00013 3.13975 D109 -0.00270 0.00000 0.00011 0.00001 0.00012 -0.00258 D110 -3.14037 -0.00000 0.00002 -0.00004 -0.00002 -3.14038 D111 3.13099 0.00001 0.00015 0.00019 0.00034 3.13132 D112 -0.00668 0.00000 0.00007 0.00013 0.00020 -0.00648 D113 0.00058 -0.00000 0.00003 -0.00007 -0.00004 0.00054 D114 -3.13966 -0.00000 -0.00002 -0.00003 -0.00005 -3.13972 D115 3.14013 0.00000 0.00002 -0.00003 -0.00000 3.14013 D116 -0.00011 0.00000 -0.00003 0.00001 -0.00002 -0.00013 D117 -0.00081 0.00000 -0.00004 0.00006 0.00002 -0.00079 D118 -3.14080 -0.00000 -0.00006 -0.00000 -0.00007 -3.14086 D119 3.13688 0.00000 0.00004 0.00011 0.00015 3.13703 D120 -0.00311 0.00000 0.00002 0.00005 0.00007 -0.00304 D121 0.00186 -0.00000 -0.00003 -0.00003 -0.00006 0.00180 D122 -3.14133 0.00000 -0.00001 0.00003 0.00002 -3.14131 D123 -3.14108 -0.00000 0.00003 -0.00007 -0.00004 -3.14112 D124 -0.00109 0.00000 0.00005 -0.00001 0.00004 -0.00105 Item Value Threshold Converged? Maximum Force 0.000147 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.021083 0.000006 NO RMS Displacement 0.003894 0.000004 NO Predicted change in Energy=-1.046592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749677 -1.701289 2.572825 2 9 0 -3.563562 -1.110964 1.740225 3 9 0 -6.999707 -1.095253 -1.430448 4 8 0 -0.861772 0.276543 -1.256817 5 7 0 -2.124505 2.035209 0.719885 6 7 0 1.548202 -1.024742 0.236612 7 7 0 -1.819581 2.733028 -0.394265 8 7 0 -3.505706 3.731979 0.716559 9 7 0 8.644038 0.948888 -1.669843 10 6 0 -1.551970 -0.213495 -0.136570 11 6 0 -0.885889 -1.565388 0.266020 12 6 0 -1.425667 0.803372 1.020744 13 6 0 -3.028236 -0.455343 -0.473180 14 6 0 -0.803834 -2.519047 -0.927078 15 6 0 0.477634 -1.385355 0.876042 16 6 0 -3.961635 -0.888507 0.468830 17 6 0 -3.505962 -0.251411 -1.769121 18 6 0 2.648923 -0.969780 1.060810 19 6 0 -5.297246 -1.110641 0.179246 20 6 0 -4.837980 -0.461304 -2.111092 21 6 0 -3.131927 2.640955 1.365283 22 6 0 2.401592 -1.304624 2.369055 23 6 0 -5.712711 -0.887789 -1.124703 24 6 0 3.943668 -0.567554 0.493835 25 6 0 -2.677825 3.738818 -0.352824 26 6 0 5.125025 -0.608318 1.248830 27 6 0 4.007544 -0.129504 -0.836607 28 6 0 6.333797 -0.218897 0.697609 29 6 0 5.211570 0.261505 -1.399338 30 6 0 6.383962 0.219923 -0.633262 31 6 0 7.629125 0.621923 -1.206695 32 1 0 -1.529560 -2.009281 1.031894 33 1 0 -0.367273 1.032695 1.169257 34 1 0 -1.840487 0.407080 1.947571 35 1 0 -0.146676 -2.107577 -1.694558 36 1 0 -1.794484 -2.680470 -1.359830 37 1 0 -0.405944 -3.485537 -0.607172 38 1 0 -1.056714 1.231290 -1.320087 39 1 0 -2.798343 0.074259 -2.523220 40 1 0 -5.985245 -1.445399 0.946308 41 1 0 -5.196710 -0.299988 -3.121317 42 1 0 -3.547833 2.263505 2.289203 43 1 0 3.084449 -1.334455 3.206132 44 1 0 -2.697210 4.500050 -1.120725 45 1 0 5.107222 -0.954103 2.277100 46 1 0 3.094684 -0.099609 -1.420826 47 1 0 7.242050 -0.255192 1.289576 48 1 0 5.250630 0.600610 -2.429101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432351 0.000000 3 F 8.743365 4.675522 0.000000 4 O 4.601602 4.266978 6.291758 0.000000 5 N 5.065148 3.606990 6.179913 2.931681 0.000000 6 N 2.559932 5.329017 8.709238 3.119559 4.804751 7 N 5.921814 4.730094 6.524041 2.774115 1.349541 8 N 7.146636 4.950286 6.334024 4.777514 2.187866 9 N 9.345834 12.841225 15.778549 9.538504 11.083881 10 C 3.853821 2.893840 5.668285 1.404088 2.473456 11 C 2.831059 3.090261 6.362216 2.390047 3.834640 12 C 3.662568 2.958536 6.378326 2.404747 1.447865 13 C 5.010304 2.369720 4.135025 2.417294 2.905681 14 C 3.915539 4.088190 6.377257 2.815565 5.019751 15 C 1.747253 4.141662 7.830369 3.017449 4.300670 16 C 5.223397 1.350701 3.588855 3.734214 3.462108 17 C 6.250208 3.613538 3.610128 2.744619 3.651330 18 C 2.535435 6.251121 9.965851 4.387447 5.650823 19 C 6.530189 2.332877 2.343016 4.864153 4.500550 20 C 7.395846 4.108386 2.353345 4.133332 4.648651 21 C 5.948117 3.795232 6.060948 4.197554 1.341032 22 C 1.711049 6.001333 10.142213 5.128019 5.861723 23 C 7.489723 3.588378 1.338985 4.990464 4.982132 24 C 3.976070 7.629370 11.123794 5.183584 6.606679 25 C 7.064131 5.355909 6.573293 4.012805 2.087858 26 C 4.700129 8.716975 12.426776 6.550036 7.734578 27 C 4.970757 8.057603 11.065482 4.904252 6.686604 28 C 6.074235 9.992025 13.530668 7.472714 8.753535 29 C 6.288015 9.420375 12.286458 6.075033 7.839332 30 C 6.761303 10.312998 13.471741 7.272736 8.804560 31 C 8.185896 11.703140 14.730971 8.498067 10.042031 32 H 2.768438 2.333639 6.068038 3.302897 4.099903 33 H 3.269901 3.890699 7.434770 2.588847 2.072397 34 H 3.397810 2.305740 6.347092 3.353062 2.058806 35 H 4.379392 4.946320 6.932430 2.527253 5.186909 36 H 4.785115 3.899144 5.441713 3.102336 5.164470 37 H 3.825099 4.595587 7.061795 3.844875 5.932383 38 H 5.197868 4.597385 6.383114 0.976497 2.438842 39 H 6.458381 4.490798 4.495928 2.322714 3.849300 40 H 6.933268 2.570350 2.607816 5.836850 5.203000 41 H 8.351432 5.192248 2.596590 4.753992 5.444853 42 H 5.853941 3.418869 6.085433 4.872084 2.130901 43 H 2.446795 6.811379 11.101590 6.171377 6.683506 44 H 7.998747 6.357600 7.065043 4.607100 3.129102 45 H 4.431020 8.688805 12.662684 7.044994 7.978645 46 H 4.900376 7.439578 10.143378 3.977679 6.031585 47 H 6.774130 10.848810 14.523494 8.511098 9.659339 48 H 7.111721 9.899633 12.407418 6.232233 8.146582 6 7 8 9 10 6 N 0.000000 7 N 5.085352 0.000000 8 N 6.956920 2.252743 0.000000 9 N 7.607935 10.691005 12.690815 0.000000 10 C 3.226214 2.969852 4.484605 10.375965 0.000000 11 C 2.493585 4.447936 5.926932 10.044335 1.559922 12 C 3.577815 2.425075 3.604973 10.423981 1.545752 13 C 4.666027 3.410686 4.379169 11.817185 1.533348 14 C 3.019801 5.375864 7.005496 10.091609 2.549544 15 C 1.298087 4.883846 6.486874 8.866813 2.553024 16 C 5.516412 4.295212 4.649531 12.917157 2.574614 17 C 5.492321 3.693371 4.695318 12.209549 2.546516 18 C 1.376194 5.982939 7.752710 6.861425 4.433192 19 C 6.846228 5.215060 5.191270 14.213381 3.864155 20 C 6.827334 4.718260 5.230123 13.562748 3.841614 21 C 6.051020 2.196984 1.323211 12.277966 3.591618 22 C 2.313855 6.461956 7.936894 7.769115 4.806181 23 C 7.388694 5.366592 5.440898 14.484019 4.329300 24 C 2.452232 6.700568 8.603997 5.392085 5.542997 25 C 6.395174 1.322843 1.352410 11.734686 4.115227 26 C 3.740541 7.879841 9.675277 4.829803 6.830628 27 C 2.828711 6.507314 8.589080 4.832628 5.604044 28 C 4.874815 8.739773 10.603094 3.507956 7.929768 29 C 4.213196 7.520352 9.618322 3.511055 6.896788 30 C 5.068574 8.583178 10.581214 2.591107 7.963264 31 C 6.463146 9.715702 11.719890 1.162523 9.280927 32 H 3.327824 4.960598 6.080021 10.933995 2.142582 33 H 2.961743 2.728540 4.164232 9.448346 2.159093 34 H 4.057180 3.300707 3.917052 11.104256 2.193627 35 H 2.788290 5.284017 7.155207 9.306946 2.826610 36 H 4.057538 5.498991 6.954076 11.055817 2.764261 37 H 3.253640 6.380772 7.965759 10.133882 3.498728 38 H 3.781347 1.922064 4.049560 9.711163 1.932199 39 H 5.264687 3.543935 4.937149 11.507446 2.707829 40 H 7.578486 6.050549 5.745098 15.052999 4.726958 41 H 7.569333 5.295375 5.817693 13.972573 4.711721 42 H 6.402756 3.226191 2.152069 12.885806 4.000422 43 H 3.357682 7.318251 8.677377 7.739368 5.824654 44 H 7.098537 2.102462 2.149235 11.896899 4.949510 45 H 4.103072 8.289254 9.928604 5.631057 7.121738 46 H 2.448382 5.764344 7.925568 5.653025 4.822207 47 H 5.841305 9.689063 11.477811 3.489060 8.909008 48 H 4.843115 7.660003 9.817029 3.494709 7.224530 11 12 13 14 15 11 C 0.000000 12 C 2.544011 0.000000 13 C 2.523542 2.526737 0.000000 14 C 1.529601 3.901173 3.068038 0.000000 15 C 1.504571 2.904138 3.869941 2.485691 0.000000 16 C 3.155870 3.098097 1.395080 3.818236 4.485509 17 C 3.568349 3.636419 1.396165 3.626665 4.914443 18 C 3.671694 4.443867 5.903211 4.274747 2.218409 19 C 4.435582 4.400078 2.450200 4.837180 5.823249 20 C 4.742223 4.801216 2.440894 4.680867 6.167056 21 C 4.893505 2.531155 3.602466 6.107418 5.429499 22 C 3.911303 4.572691 6.187294 4.755426 2.436641 23 C 5.068674 5.083475 2.796051 5.176594 6.524640 24 C 4.936821 5.566582 7.039543 5.325984 3.581658 25 C 5.632815 3.474396 4.210494 6.557627 6.142001 26 C 6.165467 6.704957 8.334529 6.598245 4.726627 27 C 5.217589 5.817197 7.052691 5.372845 4.119538 28 C 7.356846 7.833182 9.437919 7.673075 5.973869 29 C 6.579511 7.085431 8.322622 6.643763 5.504512 30 C 7.539681 8.004152 9.437748 7.697578 6.303938 31 C 8.913961 9.326503 10.736755 9.003260 7.714324 32 H 1.094493 2.814594 2.631730 2.150374 2.107700 33 H 2.799078 1.093088 3.463030 4.147298 2.578140 34 H 2.762155 1.090014 2.830999 4.230895 3.120044 35 H 2.164318 4.181185 3.539072 1.090958 2.742144 36 H 2.170792 4.235600 2.694342 1.093032 3.440780 37 H 2.163280 4.699434 4.009544 1.093051 2.718713 38 H 3.219678 2.408055 2.729264 3.779342 3.744868 39 H 3.758427 3.869822 2.129787 3.640187 4.941404 40 H 5.145932 5.084512 3.426231 5.613315 6.463539 41 H 5.626585 5.709189 3.426229 5.388530 7.025317 42 H 5.083270 2.871336 3.910610 6.383321 5.613874 43 H 4.945824 5.448612 7.188539 5.797019 3.496769 44 H 6.480238 4.457369 5.008474 7.272558 6.978876 45 H 6.351023 6.880827 8.602237 6.903361 4.856133 46 H 4.564966 5.216340 6.206023 4.614749 3.711832 47 H 8.296245 8.736255 10.422387 8.647245 6.870634 48 H 7.043585 7.517677 8.572064 6.974587 6.135920 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.637509 6.812281 0.000000 19 C 1.384579 2.782644 7.996162 0.000000 20 C 2.757985 1.391140 8.146976 2.424502 0.000000 21 C 3.734856 4.281376 6.822635 4.491076 4.961835 22 C 6.653922 7.289236 1.372880 8.006560 8.555367 23 C 2.367618 2.385371 8.642923 1.386562 1.385644 24 C 7.911856 7.792170 1.469561 9.262203 9.160474 25 C 4.871901 4.314353 7.248690 5.537302 5.039722 26 C 9.124379 9.150374 2.509399 10.489045 10.515329 27 C 8.110985 7.572134 2.480343 9.411360 8.943025 28 C 10.319722 10.144293 3.778100 11.676690 11.521986 29 C 9.431876 8.740434 3.759727 10.714939 10.100618 30 C 10.463012 9.966089 4.270338 11.784786 11.339313 31 C 11.808240 11.183435 5.698904 13.115399 12.546714 32 H 2.736452 3.852526 4.305940 3.966109 4.818738 33 H 4.135342 4.487133 3.622031 5.466136 5.742816 34 H 2.892143 4.125678 4.778796 4.168889 5.119746 35 H 4.551955 3.838713 4.086809 5.570763 4.989193 36 H 3.354351 2.999500 5.341332 4.135511 3.840827 37 H 4.532691 4.628154 4.294579 5.493944 5.572315 38 H 4.016507 2.898077 4.923934 5.070971 4.217645 39 H 3.351497 1.084182 6.603635 3.866759 2.148673 40 H 2.152466 3.866006 8.648016 1.083416 3.410624 41 H 3.841994 2.165507 8.915872 3.400144 1.084096 42 H 3.663355 4.774574 7.096681 4.347094 5.334009 43 H 7.572252 8.328244 2.219252 8.914311 9.581239 44 H 5.758646 4.863218 7.953570 6.319016 5.493520 45 H 9.247611 9.542150 2.742780 10.615010 10.881457 46 H 7.347435 6.611572 2.667286 8.602726 7.970849 47 H 11.251546 11.174767 4.654007 12.617392 12.551260 48 H 9.771454 8.822665 4.627578 10.999524 10.149327 21 22 23 24 25 21 C 0.000000 22 C 6.869861 0.000000 23 C 5.031154 8.844321 0.000000 24 C 7.817801 2.537267 9.796320 0.000000 25 C 2.088875 7.658029 5.586754 7.943919 0.000000 26 C 8.874040 3.026026 11.098120 1.402598 9.074544 27 C 7.968426 3.773097 9.754043 1.402157 7.739000 28 C 9.910827 4.408489 12.201910 2.424005 9.898296 29 C 9.105980 4.954748 10.988004 2.424669 8.685014 30 C 10.020366 5.215115 12.157222 2.800982 9.725084 31 C 11.246858 6.620021 13.427232 4.229569 10.801730 32 H 4.929851 4.211709 4.838120 5.685447 6.023006 33 H 3.204409 3.816961 6.125701 4.647710 3.870204 34 H 2.645199 4.593780 5.109762 6.043154 4.134420 35 H 6.389281 4.863266 5.726550 4.887909 6.510553 36 H 6.126382 5.779671 4.315263 6.389592 6.557561 37 H 6.989669 4.636439 5.931097 5.352193 7.577430 38 H 3.674899 5.656900 5.119275 5.615157 3.138678 39 H 4.671152 7.271519 3.372674 7.414126 4.260767 40 H 5.001525 8.507823 2.162010 9.977908 6.285131 41 H 5.748222 9.428026 2.144349 9.832977 5.506477 42 H 1.081237 6.937837 5.125631 8.207365 3.148613 43 H 7.604995 1.080685 9.815583 2.946684 8.462155 44 H 3.134557 8.477653 6.174307 8.508154 1.081445 45 H 9.035454 2.729790 11.342293 2.164095 9.462926 46 H 7.351448 4.036786 8.847549 2.146084 7.013987 47 H 10.770924 5.069183 13.192981 3.407359 10.819128 48 H 9.424841 5.896545 11.140540 3.408271 8.776086 26 27 28 29 30 26 C 0.000000 27 C 2.413933 0.000000 28 C 1.384423 2.788057 0.000000 29 C 2.788705 1.385364 2.426389 0.000000 30 C 2.411053 2.410563 1.402246 1.401109 0.000000 31 C 3.716667 3.717184 2.451779 2.451854 1.428587 32 H 6.803915 6.138760 8.071531 7.517326 8.388440 33 H 5.732765 4.951083 6.833248 6.189985 7.034831 34 H 7.073727 6.499156 8.292959 7.807336 8.621907 35 H 6.221104 4.680427 7.161432 5.866047 7.013761 36 H 7.679748 6.359617 8.738499 7.598788 8.707880 37 H 6.504978 5.549277 7.602467 6.798846 7.735240 38 H 6.942434 5.266139 7.797038 6.343355 7.540442 39 H 8.801933 7.014719 9.687913 8.090542 9.375920 40 H 11.145865 10.235536 12.382446 11.566514 12.580366 41 H 11.213004 9.485107 12.146743 10.564695 11.856336 42 H 9.195010 8.519443 10.312232 9.712903 10.552610 43 H 2.919290 4.318304 4.253872 5.318091 5.295642 44 H 9.638339 8.152743 10.350551 8.977288 10.051109 45 H 1.084999 3.403590 2.130683 3.873601 3.388009 46 H 3.392364 1.084214 3.872190 2.147574 3.397310 47 H 2.146661 3.872787 1.084742 3.408824 2.158554 48 H 3.873559 2.148108 3.408981 1.084864 2.157406 31 32 33 34 35 31 C 0.000000 32 H 9.788566 0.000000 33 H 8.352022 3.259356 0.000000 34 H 9.983441 2.602680 1.779754 0.000000 35 H 8.255378 3.058688 4.255751 4.738945 0.000000 36 H 9.986675 2.498204 4.713895 4.524818 1.776379 37 H 9.043948 2.475557 4.855061 4.872072 1.774373 38 H 8.707927 4.031960 2.590677 3.459944 3.480866 39 H 10.524508 4.311587 4.523614 4.584345 3.532482 40 H 13.937730 4.492039 6.144287 4.649003 6.442169 41 H 13.000683 5.798175 6.596100 6.120278 5.550303 42 H 11.825418 4.889883 3.589587 2.545203 6.822359 43 H 6.629822 5.145073 4.654745 5.373259 5.920697 44 H 11.030887 6.954752 4.763945 5.186600 7.106001 45 H 4.580467 6.834531 5.928303 7.087458 6.686405 46 H 4.596479 5.571921 4.469428 5.996560 3.822732 47 H 2.674046 8.948987 7.718480 9.130391 8.181055 48 H 2.674317 8.047421 6.685485 8.335265 6.083152 36 37 38 39 40 36 H 0.000000 37 H 1.772758 0.000000 38 H 3.980923 4.814582 0.000000 39 H 3.154320 4.697548 2.412367 0.000000 40 H 4.940257 6.140363 6.049101 4.950083 0.000000 41 H 4.510506 6.278542 4.767474 2.499989 4.298758 42 H 6.390036 7.163235 4.505343 5.339845 4.636843 43 H 6.816433 5.599221 6.649733 8.331698 9.347645 44 H 7.240991 8.323655 3.662754 4.643797 7.101561 45 H 7.990066 6.717304 7.463900 9.305834 11.182808 46 H 5.528881 4.937705 4.360682 5.997772 9.479429 47 H 9.724211 8.516137 8.825501 10.745019 13.285170 48 H 7.844900 7.211993 6.435080 8.066714 11.909006 41 42 43 44 45 41 H 0.000000 42 H 6.209993 0.000000 43 H 10.473029 7.600872 0.000000 44 H 5.769770 4.165729 9.283896 0.000000 45 H 11.650828 9.233804 2.258180 10.109509 0.000000 46 H 8.466347 7.966910 4.788913 7.402227 4.295943 47 H 13.197755 11.124957 4.703578 11.278776 2.453808 48 H 10.508909 10.121293 6.339769 8.949058 4.958429 46 47 48 46 H 0.000000 47 H 4.956928 0.000000 48 H 2.480933 4.304266 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759981 0.0625532 0.0596594 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.4638286802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000062 -0.000168 -0.000157 Rot= 1.000000 -0.000057 0.000017 0.000018 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2137 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3709 2971. Error on total polarization charges = 0.00971 SCF Done: E(RPBE1PBE) = -1793.74924167 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000046422 -0.000001535 0.000068605 2 9 -0.000020613 0.000003822 -0.000009081 3 9 0.000000801 -0.000002819 -0.000007454 4 8 0.000035184 -0.000085848 -0.000010541 5 7 -0.000024966 -0.000028225 -0.000094194 6 7 -0.000019094 0.000030185 -0.000067558 7 7 0.000000734 -0.000004184 0.000032465 8 7 -0.000116469 0.000075046 0.000023946 9 7 0.000024944 0.000039586 -0.000143904 10 6 0.000006099 0.000051886 -0.000045769 11 6 -0.000008964 -0.000053630 0.000048641 12 6 0.000034140 -0.000015372 0.000066424 13 6 0.000006376 -0.000026135 0.000062626 14 6 0.000003311 0.000013038 0.000003315 15 6 -0.000023976 0.000002223 -0.000043641 16 6 -0.000013464 0.000003012 -0.000022717 17 6 -0.000031578 -0.000003858 -0.000035287 18 6 0.000034602 -0.000014171 0.000028698 19 6 0.000025169 -0.000010280 0.000036236 20 6 0.000035809 0.000025446 -0.000019587 21 6 0.000045132 0.000056483 0.000029527 22 6 -0.000035564 -0.000016101 -0.000030670 23 6 -0.000019681 0.000002595 0.000015045 24 6 -0.000035782 0.000003283 0.000008759 25 6 0.000039578 -0.000042324 0.000050607 26 6 0.000009248 -0.000014587 0.000057867 27 6 0.000016886 0.000007250 -0.000058127 28 6 0.000099152 -0.000002731 0.000041260 29 6 -0.000042644 0.000009655 -0.000055685 30 6 -0.000058048 0.000025570 -0.000136873 31 6 -0.000017175 -0.000069683 0.000289771 32 1 0.000015121 0.000025771 -0.000033138 33 1 -0.000007166 -0.000001900 0.000026210 34 1 0.000001227 0.000010154 -0.000020096 35 1 0.000005736 -0.000010140 -0.000025525 36 1 0.000014096 0.000005272 0.000006113 37 1 -0.000006408 0.000011426 0.000000694 38 1 -0.000016302 0.000023344 -0.000000564 39 1 -0.000015881 -0.000000171 -0.000008642 40 1 -0.000007031 -0.000002860 0.000004626 41 1 -0.000003037 0.000003465 -0.000010812 42 1 0.000016225 -0.000016571 -0.000021524 43 1 -0.000004214 -0.000013011 0.000007659 44 1 0.000002407 -0.000011498 0.000010162 45 1 0.000014082 0.000018445 -0.000025605 46 1 0.000021134 0.000007568 0.000000522 47 1 -0.000011848 -0.000006631 0.000007264 48 1 -0.000013711 -0.000000263 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289771 RMS 0.000043347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262374 RMS 0.000028895 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.47D-07 DEPred=-1.05D-06 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 4.2426D-01 4.6871D-02 Trust test= 8.09D-01 RLast= 1.56D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00162 0.00367 0.00447 0.00677 0.00764 Eigenvalues --- 0.00990 0.01143 0.01274 0.01497 0.01642 Eigenvalues --- 0.01697 0.01706 0.01794 0.01827 0.01982 Eigenvalues --- 0.02073 0.02076 0.02138 0.02145 0.02167 Eigenvalues --- 0.02180 0.02181 0.02182 0.02191 0.02212 Eigenvalues --- 0.02217 0.02234 0.02243 0.02269 0.02271 Eigenvalues --- 0.02282 0.02387 0.02481 0.02506 0.02547 Eigenvalues --- 0.02604 0.02884 0.03860 0.04530 0.04884 Eigenvalues --- 0.05010 0.05400 0.05620 0.05698 0.05834 Eigenvalues --- 0.06196 0.06784 0.07755 0.09342 0.12793 Eigenvalues --- 0.14386 0.15964 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16014 0.16047 0.16136 0.16175 0.16982 Eigenvalues --- 0.17612 0.18761 0.19730 0.21860 0.22272 Eigenvalues --- 0.22530 0.23077 0.23293 0.23640 0.24155 Eigenvalues --- 0.24199 0.24523 0.24708 0.24934 0.24991 Eigenvalues --- 0.25000 0.25076 0.25169 0.25785 0.25886 Eigenvalues --- 0.27029 0.27704 0.29033 0.29533 0.29915 Eigenvalues --- 0.31462 0.32014 0.33472 0.33603 0.34432 Eigenvalues --- 0.34445 0.34486 0.34610 0.34810 0.35128 Eigenvalues --- 0.35394 0.35396 0.35411 0.35479 0.35483 Eigenvalues --- 0.35564 0.35637 0.35802 0.35855 0.35977 Eigenvalues --- 0.36431 0.40263 0.41311 0.41718 0.42365 Eigenvalues --- 0.42952 0.43032 0.44965 0.45827 0.46266 Eigenvalues --- 0.46754 0.46919 0.47345 0.47619 0.47736 Eigenvalues --- 0.47972 0.48184 0.48661 0.50090 0.52683 Eigenvalues --- 0.52949 0.53549 0.55638 0.56730 0.60474 Eigenvalues --- 0.62665 0.65401 1.27053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.78432776D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88099 0.72291 -0.13911 -0.19246 -0.13697 RFO-DIIS coefs: -0.03114 -0.04520 -0.05902 Iteration 1 RMS(Cart)= 0.00300708 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000491 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 3.30183 0.00005 -0.00039 0.00028 -0.00011 3.30172 R2 3.23341 -0.00004 0.00021 -0.00018 0.00003 3.23344 R3 2.55246 -0.00002 -0.00002 -0.00002 -0.00004 2.55242 R4 2.53031 0.00000 0.00002 -0.00001 0.00000 2.53032 R5 2.65334 -0.00000 0.00016 -0.00013 0.00003 2.65338 R6 1.84531 0.00002 0.00009 -0.00001 0.00007 1.84539 R7 2.55026 -0.00007 0.00013 -0.00016 -0.00003 2.55023 R8 2.73607 0.00005 0.00021 -0.00012 0.00009 2.73616 R9 2.53418 0.00004 -0.00014 0.00014 -0.00001 2.53418 R10 2.45303 0.00004 -0.00007 0.00010 0.00003 2.45306 R11 2.60063 0.00005 -0.00025 0.00023 -0.00002 2.60061 R12 2.49981 0.00001 0.00003 -0.00003 -0.00000 2.49981 R13 2.50051 0.00002 0.00001 -0.00003 -0.00002 2.50049 R14 2.55568 0.00003 -0.00026 0.00022 -0.00004 2.55564 R15 2.19685 0.00009 -0.00011 0.00011 -0.00000 2.19685 R16 2.94783 0.00001 -0.00022 0.00025 0.00003 2.94786 R17 2.92105 0.00007 -0.00011 0.00014 0.00003 2.92108 R18 2.89761 0.00004 -0.00045 0.00054 0.00009 2.89770 R19 2.89053 -0.00000 -0.00015 0.00017 0.00002 2.89055 R20 2.84323 -0.00001 0.00003 -0.00000 0.00003 2.84326 R21 2.06829 -0.00004 0.00024 -0.00027 -0.00004 2.06826 R22 2.06564 -0.00000 0.00003 -0.00001 0.00001 2.06565 R23 2.05983 -0.00002 0.00017 -0.00017 -0.00000 2.05983 R24 2.63632 0.00001 -0.00008 0.00018 0.00010 2.63642 R25 2.63837 0.00006 -0.00031 0.00028 -0.00003 2.63834 R26 2.06161 0.00002 -0.00010 0.00009 -0.00001 2.06160 R27 2.06553 -0.00002 0.00010 -0.00012 -0.00001 2.06552 R28 2.06557 -0.00001 0.00005 -0.00007 -0.00001 2.06555 R29 2.61647 -0.00001 0.00003 -0.00007 -0.00004 2.61643 R30 2.62887 -0.00002 0.00012 -0.00009 0.00004 2.62891 R31 2.04881 -0.00000 0.00003 -0.00003 0.00000 2.04881 R32 2.59437 0.00000 0.00006 -0.00005 0.00001 2.59438 R33 2.77707 0.00001 -0.00002 0.00008 0.00005 2.77712 R34 2.62022 0.00002 -0.00004 0.00008 0.00004 2.62027 R35 2.04736 0.00001 -0.00005 0.00006 0.00001 2.04737 R36 2.61849 0.00003 -0.00012 0.00008 -0.00004 2.61845 R37 2.04865 0.00001 -0.00007 0.00008 0.00001 2.04865 R38 2.04324 -0.00002 0.00008 -0.00009 -0.00000 2.04324 R39 2.04220 0.00000 -0.00006 0.00007 0.00000 2.04220 R40 2.65053 0.00006 -0.00016 0.00019 0.00003 2.65055 R41 2.64969 0.00006 -0.00032 0.00038 0.00006 2.64975 R42 2.04363 -0.00001 0.00005 -0.00006 -0.00001 2.04363 R43 2.61618 0.00000 0.00000 -0.00005 -0.00005 2.61613 R44 2.05035 -0.00003 0.00011 -0.00010 0.00000 2.05036 R45 2.61796 -0.00003 0.00015 -0.00017 -0.00002 2.61793 R46 2.04887 -0.00002 0.00009 -0.00012 -0.00003 2.04884 R47 2.64986 0.00003 -0.00020 0.00025 0.00005 2.64991 R48 2.04987 -0.00000 0.00001 0.00000 0.00001 2.04988 R49 2.64771 0.00005 -0.00018 0.00018 0.00000 2.64771 R50 2.05009 -0.00000 -0.00001 0.00003 0.00002 2.05012 R51 2.69964 -0.00006 0.00025 -0.00028 -0.00003 2.69961 A1 1.56354 -0.00001 0.00004 -0.00001 0.00003 1.56357 A2 1.87004 -0.00001 0.00006 -0.00044 -0.00038 1.86966 A3 2.09719 0.00005 0.00038 -0.00020 0.00018 2.09737 A4 1.91081 -0.00001 -0.00031 0.00034 0.00003 1.91083 A5 2.27430 -0.00004 -0.00002 -0.00013 -0.00014 2.27416 A6 1.95597 -0.00004 0.00012 -0.00012 0.00001 1.95598 A7 1.79332 -0.00001 0.00047 -0.00052 -0.00005 1.79327 A8 1.79150 -0.00009 0.00044 -0.00047 -0.00003 1.79147 A9 1.87390 -0.00003 0.00012 -0.00033 -0.00021 1.87368 A10 1.90455 0.00005 0.00013 -0.00028 -0.00015 1.90440 A11 1.93175 -0.00001 0.00018 -0.00005 0.00013 1.93187 A12 1.91984 -0.00004 0.00045 -0.00029 0.00016 1.92000 A13 1.90823 0.00003 -0.00051 0.00056 0.00005 1.90827 A14 1.92494 -0.00000 -0.00034 0.00038 0.00003 1.92497 A15 1.94113 0.00002 -0.00039 0.00034 -0.00006 1.94107 A16 1.96915 -0.00001 0.00017 -0.00018 -0.00001 1.96914 A17 1.85559 -0.00001 0.00028 -0.00024 0.00004 1.85563 A18 1.92009 -0.00001 0.00020 -0.00012 0.00008 1.92018 A19 1.90128 0.00000 -0.00013 0.00015 0.00002 1.90129 A20 1.87317 0.00001 -0.00012 0.00005 -0.00007 1.87309 A21 1.94408 0.00010 0.00025 -0.00020 0.00005 1.94413 A22 1.89345 -0.00002 0.00027 -0.00015 0.00012 1.89357 A23 1.87792 -0.00004 -0.00021 0.00002 -0.00020 1.87772 A24 1.89531 -0.00001 -0.00018 0.00024 0.00006 1.89538 A25 1.94588 -0.00003 -0.00020 0.00016 -0.00004 1.94584 A26 1.90629 0.00001 0.00010 -0.00008 0.00001 1.90630 A27 2.14706 0.00003 -0.00052 0.00044 -0.00008 2.14698 A28 2.10617 -0.00001 0.00028 -0.00021 0.00007 2.10624 A29 2.02994 -0.00002 0.00024 -0.00023 0.00002 2.02996 A30 1.92399 0.00004 -0.00040 0.00044 0.00004 1.92402 A31 1.93080 -0.00001 -0.00003 -0.00002 -0.00006 1.93074 A32 1.92039 -0.00002 0.00017 -0.00017 -0.00001 1.92039 A33 1.89982 -0.00001 0.00005 -0.00006 -0.00000 1.89982 A34 1.89664 -0.00001 0.00010 -0.00007 0.00003 1.89667 A35 1.89148 0.00000 0.00013 -0.00012 0.00001 1.89148 A36 1.98252 0.00001 0.00001 -0.00001 0.00000 1.98252 A37 2.10971 -0.00001 0.00009 -0.00003 0.00005 2.10976 A38 2.19067 -0.00000 -0.00008 0.00003 -0.00005 2.19062 A39 2.08236 0.00001 -0.00021 0.00025 0.00004 2.08240 A40 2.04288 -0.00003 0.00038 -0.00038 -0.00000 2.04288 A41 2.15795 0.00002 -0.00017 0.00013 -0.00004 2.15791 A42 2.13384 0.00001 -0.00013 0.00014 0.00001 2.13385 A43 2.05575 0.00001 -0.00003 0.00007 0.00004 2.05579 A44 2.09356 -0.00002 0.00017 -0.00021 -0.00005 2.09352 A45 2.00079 0.00000 -0.00003 0.00003 -0.00000 2.00079 A46 2.07665 0.00003 -0.00026 0.00032 0.00006 2.07671 A47 2.20574 -0.00004 0.00030 -0.00035 -0.00005 2.20568 A48 2.04873 -0.00000 0.00003 -0.00002 0.00001 2.04874 A49 2.11071 0.00000 0.00000 0.00003 0.00003 2.11074 A50 2.12375 -0.00000 -0.00003 -0.00001 -0.00004 2.12371 A51 2.06678 -0.00001 0.00003 -0.00005 -0.00002 2.06676 A52 2.12170 0.00000 -0.00002 0.00002 -0.00000 2.12170 A53 2.09470 0.00000 -0.00000 0.00003 0.00002 2.09472 A54 1.92698 0.00005 -0.00004 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-0.00001 0.00048 -0.00004 0.00044 1.06380 D62 -1.02609 0.00000 0.00023 0.00024 0.00048 -1.02562 D63 1.92549 -0.00001 -0.00167 0.00018 -0.00149 1.92400 D64 -1.24365 -0.00001 -0.00106 -0.00026 -0.00132 -1.24497 D65 -2.17893 0.00000 -0.00191 0.00040 -0.00151 -2.18044 D66 0.93511 0.00000 -0.00131 -0.00004 -0.00134 0.93377 D67 -0.11274 0.00000 -0.00203 0.00054 -0.00148 -0.11422 D68 3.00131 0.00000 -0.00142 0.00010 -0.00132 2.99999 D69 -0.00094 0.00000 -0.00020 0.00000 -0.00020 -0.00114 D70 3.14135 0.00000 0.00007 -0.00023 -0.00016 3.14118 D71 3.13620 0.00001 -0.00069 0.00058 -0.00011 3.13609 D72 -0.00470 0.00000 -0.00041 0.00034 -0.00007 -0.00478 D73 3.14097 0.00000 -0.00018 0.00031 0.00013 3.14110 D74 0.00783 0.00000 -0.00010 0.00025 0.00015 0.00797 D75 0.00372 0.00000 0.00030 -0.00025 0.00005 0.00377 D76 -3.12942 0.00000 0.00038 -0.00031 0.00006 -3.12936 D77 -3.13872 -0.00001 0.00048 -0.00041 0.00007 -3.13865 D78 0.00291 -0.00000 0.00032 -0.00029 0.00003 0.00293 D79 0.00220 -0.00000 0.00021 -0.00018 0.00003 0.00223 D80 -3.13936 -0.00000 0.00005 -0.00006 -0.00001 -3.13937 D81 -0.00037 -0.00000 0.00001 0.00001 0.00002 -0.00035 D82 -3.14093 0.00000 -0.00016 0.00017 0.00000 -3.14093 D83 3.13259 -0.00000 -0.00008 0.00008 0.00000 3.13260 D84 -0.00796 0.00000 -0.00025 0.00023 -0.00001 -0.00798 D85 0.00183 -0.00000 -0.00053 0.00059 0.00006 0.00189 D86 -3.13426 -0.00000 -0.00053 0.00017 -0.00036 -3.13462 D87 3.13874 -0.00000 0.00013 0.00011 0.00024 3.13898 D88 0.00264 -0.00000 0.00014 -0.00031 -0.00018 0.00246 D89 -3.03862 -0.00002 -0.00220 -0.00077 -0.00297 -3.04160 D90 0.10357 -0.00002 -0.00209 -0.00086 -0.00295 0.10062 D91 0.10784 -0.00002 -0.00289 -0.00027 -0.00316 0.10468 D92 -3.03315 -0.00002 -0.00279 -0.00035 -0.00314 -3.03629 D93 -3.14146 -0.00000 0.00015 -0.00015 0.00000 -3.14146 D94 0.00150 0.00000 0.00012 -0.00008 0.00004 0.00154 D95 0.00010 -0.00000 0.00032 -0.00027 0.00004 0.00014 D96 -3.14013 -0.00000 0.00029 -0.00021 0.00008 -3.14004 D97 3.14060 0.00000 -0.00025 0.00023 -0.00003 3.14058 D98 -0.00237 0.00000 -0.00023 0.00016 -0.00006 -0.00243 D99 -0.00201 0.00000 -0.00009 0.00008 -0.00001 -0.00202 D100 3.13820 -0.00000 -0.00006 0.00001 -0.00005 3.13815 D101 -3.13615 -0.00000 -0.00000 -0.00014 -0.00014 -3.13629 D102 0.01326 -0.00001 -0.00005 -0.00028 -0.00034 0.01292 D103 0.00485 -0.00000 -0.00011 -0.00006 -0.00016 0.00469 D104 -3.12893 -0.00000 -0.00016 -0.00020 -0.00036 -3.12929 D105 3.13719 0.00000 -0.00006 0.00016 0.00010 3.13729 D106 -0.00243 0.00000 -0.00004 0.00013 0.00009 -0.00234 D107 -0.00382 0.00000 0.00005 0.00008 0.00013 -0.00370 D108 3.13975 0.00000 0.00006 0.00005 0.00011 3.13985 D109 -0.00258 0.00000 0.00010 0.00000 0.00010 -0.00247 D110 -3.14038 -0.00000 0.00001 -0.00004 -0.00002 -3.14041 D111 3.13132 0.00000 0.00015 0.00015 0.00030 3.13162 D112 -0.00648 0.00000 0.00007 0.00011 0.00017 -0.00631 D113 0.00054 -0.00000 0.00002 -0.00005 -0.00003 0.00051 D114 -3.13972 -0.00000 -0.00002 -0.00002 -0.00004 -3.13976 D115 3.14013 -0.00000 0.00000 -0.00001 -0.00001 3.14011 D116 -0.00013 -0.00000 -0.00004 0.00001 -0.00002 -0.00015 D117 -0.00079 -0.00000 -0.00003 0.00003 -0.00000 -0.00079 D118 -3.14086 -0.00000 -0.00007 -0.00000 -0.00008 -3.14094 D119 3.13703 0.00000 0.00006 0.00007 0.00012 3.13715 D120 -0.00304 0.00000 0.00001 0.00004 0.00005 -0.00299 D121 0.00180 0.00000 -0.00003 -0.00001 -0.00003 0.00177 D122 -3.14131 0.00000 0.00001 0.00002 0.00004 -3.14127 D123 -3.14112 0.00000 0.00001 -0.00004 -0.00002 -3.14114 D124 -0.00105 0.00000 0.00005 -0.00001 0.00005 -0.00100 Item Value Threshold Converged? Maximum Force 0.000262 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.017933 0.000006 NO RMS Displacement 0.003007 0.000004 NO Predicted change in Energy=-1.006110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749616 -1.699092 2.572918 2 9 0 -3.564238 -1.112212 1.739103 3 9 0 -6.998963 -1.095727 -1.433044 4 8 0 -0.861339 0.278137 -1.255715 5 7 0 -2.126459 2.034991 0.721470 6 7 0 1.548666 -1.024522 0.236358 7 7 0 -1.823818 2.732523 -0.393463 8 7 0 -3.506700 3.732531 0.721358 9 7 0 8.644041 0.945409 -1.673602 10 6 0 -1.552074 -0.212878 -0.136205 11 6 0 -0.885512 -1.564757 0.265706 12 6 0 -1.426740 0.803447 1.021713 13 6 0 -3.028108 -0.455145 -0.473738 14 6 0 -0.803173 -2.517737 -0.927928 15 6 0 0.477935 -1.384533 0.875885 16 6 0 -3.961803 -0.889119 0.467683 17 6 0 -3.505312 -0.250726 -1.769776 18 6 0 2.649241 -0.969027 1.060696 19 6 0 -5.297198 -1.111469 0.177375 20 6 0 -4.837130 -0.460848 -2.112458 21 6 0 -3.131793 2.641500 1.369398 22 6 0 2.401628 -1.302746 2.369183 23 6 0 -5.712150 -0.888046 -1.126663 24 6 0 3.944247 -0.567663 0.493633 25 6 0 -2.681479 3.738725 -0.350054 26 6 0 5.124830 -0.604685 1.250058 27 6 0 4.009180 -0.134272 -0.838316 28 6 0 6.333862 -0.216330 0.698724 29 6 0 5.213486 0.255671 -1.401158 30 6 0 6.385093 0.217746 -0.633689 31 6 0 7.630556 0.618707 -1.207158 32 1 0 -1.528975 -2.009278 1.031363 33 1 0 -0.368539 1.033365 1.170737 34 1 0 -1.841657 0.406383 1.948164 35 1 0 -0.145867 -2.105849 -1.695048 36 1 0 -1.793741 -2.678883 -1.360953 37 1 0 -0.405380 -3.484408 -0.608471 38 1 0 -1.058554 1.232425 -1.319466 39 1 0 -2.797482 0.075509 -2.523434 40 1 0 -5.985474 -1.446865 0.943919 41 1 0 -5.195450 -0.299146 -3.122771 42 1 0 -3.545625 2.264480 2.294423 43 1 0 3.084371 -1.332273 3.206365 44 1 0 -2.702419 4.499755 -1.118110 45 1 0 5.106222 -0.946508 2.279640 46 1 0 3.096933 -0.107171 -1.423602 47 1 0 7.241496 -0.249692 1.291825 48 1 0 5.253344 0.591120 -2.432098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432721 0.000000 3 F 8.743698 4.675481 0.000000 4 O 4.600331 4.267045 6.292009 0.000000 5 N 5.063896 3.606616 6.179371 2.931950 0.000000 6 N 2.559891 5.329889 8.709416 3.119506 4.806506 7 N 5.921249 4.728519 6.520609 2.773780 1.349525 8 N 7.144721 4.950824 6.336357 4.779079 2.187854 9 N 9.346029 12.842213 15.777442 9.537931 11.087255 10 C 3.853046 2.893854 5.668316 1.404106 2.473549 11 C 2.831063 3.090513 6.362391 2.389888 3.834822 12 C 3.661348 2.958598 6.378272 2.404642 1.447914 13 C 5.010062 2.369776 4.135009 2.417453 2.905559 14 C 3.916281 4.088035 6.376917 2.815623 5.019854 15 C 1.747193 4.142278 7.830617 3.016925 4.301146 16 C 5.223557 1.350680 3.588842 3.734363 3.461693 17 C 6.249894 3.613567 3.610126 2.744914 3.651308 18 C 2.535426 6.252045 9.966074 4.386952 5.652125 19 C 6.530536 2.332841 2.343011 4.864319 4.499982 20 C 7.395792 4.108412 2.353337 4.133646 4.648452 21 C 5.945968 3.796583 6.064284 4.199007 1.341029 22 C 1.711064 6.002072 10.142529 5.126990 5.861657 23 C 7.489935 3.588369 1.338987 4.990693 4.981659 24 C 3.976082 7.630536 11.124063 5.183556 6.609024 25 C 7.063005 5.354945 6.571564 4.013578 2.087803 26 C 4.700019 8.717606 12.426846 6.549235 7.734887 27 C 4.970909 8.059536 11.066043 4.905737 6.692138 28 C 6.074125 9.992867 13.530780 7.472299 8.754770 29 C 6.288124 9.422355 12.287033 6.076607 7.845146 30 C 6.761301 10.314462 13.472087 7.273331 8.808255 31 C 8.185872 11.704698 14.731366 8.498860 10.046134 32 H 2.768500 2.334078 6.068660 3.302836 4.099894 33 H 3.268441 3.890891 7.434730 2.588607 2.072529 34 H 3.396769 2.305889 6.347181 3.352955 2.058702 35 H 4.379827 4.946308 6.932093 2.527509 5.187375 36 H 4.785813 3.898649 5.441132 3.102324 5.164088 37 H 3.826566 4.595302 7.061236 3.844940 5.932506 38 H 5.197492 4.596806 6.381352 0.976536 2.439253 39 H 6.457857 4.490859 4.495908 2.323106 3.849578 40 H 6.933881 2.570349 2.607759 5.837018 5.202384 41 H 8.351320 5.192278 2.596609 4.754333 5.444731 42 H 5.851202 3.422101 6.091842 4.873852 2.130933 43 H 2.446812 6.812142 11.101967 6.170267 6.683256 44 H 7.997871 6.356145 7.061790 4.607664 3.129033 45 H 4.430848 8.688874 12.662614 7.043456 7.976773 46 H 4.900641 7.442043 10.144182 3.980522 6.039372 47 H 6.773955 10.849327 14.523476 8.510258 9.659382 48 H 7.111879 9.902021 12.408166 6.234676 8.154217 6 7 8 9 10 6 N 0.000000 7 N 5.087800 0.000000 8 N 6.958556 2.252761 0.000000 9 N 7.607426 10.696196 12.694266 0.000000 10 C 3.226787 2.969076 4.485781 10.376222 0.000000 11 C 2.493579 4.447644 5.927859 10.043616 1.559940 12 C 3.579286 2.425227 3.604994 10.426193 1.545768 13 C 4.666399 3.408516 4.381088 11.816949 1.533394 14 C 3.019337 5.375183 7.006786 10.089562 2.549519 15 C 1.298101 4.884614 6.487336 8.866442 2.553044 16 C 5.516984 4.292883 4.650927 12.917349 2.574641 17 C 5.492361 3.690723 4.698094 12.208472 2.546591 18 C 1.376183 5.985342 7.753413 6.861419 4.433439 19 C 6.846670 5.212149 5.192893 14.213199 3.864163 20 C 6.827375 4.715147 5.233067 13.561421 3.841700 21 C 6.052288 2.196989 1.323201 12.280344 3.593025 22 C 2.313849 6.462972 7.935848 7.769558 4.805886 23 C 7.388904 5.363323 5.443246 14.483126 4.329329 24 C 2.452289 6.704383 8.605820 5.392064 5.543656 25 C 6.397385 1.322842 1.352387 11.739753 4.115393 26 C 3.740695 7.881740 9.674413 4.830675 6.830540 27 C 2.828710 6.514620 8.594952 4.831703 5.605951 28 C 4.874943 8.742789 10.603334 3.509201 7.930013 29 C 4.213224 7.528206 9.624722 3.509797 6.898727 30 C 5.068653 8.588832 10.584774 2.591092 7.964393 31 C 6.463229 9.721909 11.724059 1.162521 9.282197 32 H 3.327709 4.960013 6.080778 10.933310 2.142615 33 H 2.963720 2.729779 4.163591 9.451170 2.159160 34 H 4.058578 3.300676 3.916719 11.106646 2.193613 35 H 2.787658 5.283889 7.156877 9.304468 2.826791 36 H 4.057092 5.497295 6.955320 11.053530 2.763981 37 H 3.253163 6.380315 7.966859 10.131624 3.498692 38 H 3.783119 1.921823 4.050792 9.713297 1.931986 39 H 5.264552 3.541824 4.940190 11.505972 2.707964 40 H 7.579069 6.047747 5.746303 15.053143 4.726989 41 H 7.569215 5.292262 5.820965 13.970703 4.711816 42 H 6.403512 3.226207 2.152027 12.886936 4.002437 43 H 3.357684 7.319265 8.675812 7.740274 5.824297 44 H 7.100981 2.102418 2.149220 11.903113 4.949378 45 H 4.103328 8.288921 9.924922 5.632374 7.120915 46 H 2.448291 5.773979 7.934238 5.651623 4.825125 47 H 5.841463 9.690909 11.476378 3.491297 8.908844 48 H 4.843098 7.669933 9.826043 3.492515 7.227119 11 12 13 14 15 11 C 0.000000 12 C 2.544182 0.000000 13 C 2.523635 2.526817 0.000000 14 C 1.529611 3.901307 3.067720 0.000000 15 C 1.504588 2.904532 3.870088 2.485785 0.000000 16 C 3.156081 3.098109 1.395132 3.817993 4.485904 17 C 3.568364 3.636503 1.396147 3.626238 4.914397 18 C 3.671700 4.444863 5.903462 4.274610 2.218416 19 C 4.435792 4.400029 2.450200 4.836894 5.823628 20 C 4.742316 4.801274 2.440901 4.680461 6.167114 21 C 4.894539 2.531112 3.605150 6.108837 5.429791 22 C 3.911337 4.572541 6.187298 4.755827 2.436642 23 C 5.068833 5.083445 2.796033 5.176238 6.524864 24 C 4.936874 5.568331 7.040043 5.325563 3.581719 25 C 5.633079 3.474475 4.209988 6.557842 6.142686 26 C 6.165622 6.705076 8.334520 6.598834 4.726711 27 C 5.217582 5.821361 7.054027 5.371003 4.119627 28 C 7.356978 7.833978 9.438124 7.673314 5.973941 29 C 6.579526 7.089637 8.324015 6.641982 5.504601 30 C 7.539756 8.006756 9.438576 7.696792 6.304017 31 C 8.914048 9.329341 10.737699 9.002391 7.714404 32 H 1.094474 2.814599 2.632120 2.150381 2.107645 33 H 2.799389 1.093096 3.463129 4.147725 2.578698 34 H 2.762294 1.090013 2.831167 4.230937 3.120523 35 H 2.164350 4.181558 3.538889 1.090952 2.742102 36 H 2.170755 4.235376 2.693664 1.093025 3.440828 37 H 2.163278 4.699614 4.009151 1.093044 2.719013 38 H 3.219773 2.408464 2.728056 3.779184 3.745507 39 H 3.758377 3.869999 2.129797 3.639757 4.941198 40 H 5.146211 5.084488 3.426262 5.613094 6.464068 41 H 5.626644 5.709259 3.426235 5.388096 7.025284 42 H 5.084776 2.871251 3.914958 6.385467 5.613963 43 H 4.945856 5.448314 7.188526 5.797473 3.496767 44 H 6.480309 4.457453 5.007227 7.272447 6.979649 45 H 6.351302 6.879267 8.601736 6.904940 4.856278 46 H 4.564886 5.222299 6.208015 4.611653 3.711932 47 H 8.296419 8.736153 10.422293 8.648007 6.870708 48 H 7.043544 7.523125 8.573931 6.972010 6.135999 16 17 18 19 20 16 C 0.000000 17 C 2.371108 0.000000 18 C 6.638069 6.812200 0.000000 19 C 1.384557 2.782648 7.996652 0.000000 20 C 2.758032 1.391158 8.146957 2.424521 0.000000 21 C 3.737282 4.284729 6.822871 4.493848 4.965486 22 C 6.654326 7.289011 1.372887 8.007030 8.555321 23 C 2.367626 2.385352 8.643146 1.386585 1.385622 24 C 7.912626 7.792266 1.469590 9.262832 9.160552 25 C 4.870818 4.313935 7.250499 5.535752 5.038781 26 C 9.124687 9.150084 2.509410 10.489335 10.515125 27 C 8.112460 7.572897 2.480423 9.412503 8.943561 28 C 10.320211 10.144163 3.778096 11.677099 11.521875 29 C 9.433400 8.741268 3.759782 10.716124 10.101199 30 C 10.464055 9.966458 4.270358 11.785609 11.339557 31 C 11.809379 11.183918 5.698909 13.116298 12.547040 32 H 2.736995 3.852894 4.305865 3.966719 4.819246 33 H 4.135429 4.487187 3.623353 5.466146 5.742851 34 H 2.892260 4.125848 4.779908 4.168973 5.119922 35 H 4.551835 3.838351 4.086456 5.570545 4.988808 36 H 3.353753 2.998760 5.341169 4.134907 3.840137 37 H 4.532304 4.627624 4.294644 5.493476 5.571741 38 H 4.015434 2.896402 4.925374 5.069564 4.215881 39 H 3.351557 1.084183 6.603320 3.866765 2.148662 40 H 2.152469 3.866017 8.648716 1.083422 3.410624 41 H 3.842046 2.165527 8.915679 3.400175 1.084101 42 H 3.668157 4.779707 7.096057 4.352807 5.340037 43 H 7.572670 8.328004 2.219274 8.914832 9.581202 44 H 5.756801 4.861725 7.955818 6.316407 5.491202 45 H 9.247463 9.541510 2.742825 10.614984 10.881022 46 H 7.349432 6.612872 2.667389 8.604253 7.971760 47 H 11.251755 11.174403 4.653994 12.617587 12.550973 48 H 9.773371 8.823913 4.627637 11.001005 10.150196 21 22 23 24 25 21 C 0.000000 22 C 6.868435 0.000000 23 C 5.034507 8.844564 0.000000 24 C 7.818954 2.537264 9.796633 0.000000 25 C 2.088828 7.658242 5.585258 7.947141 0.000000 26 C 8.872642 3.025815 11.098163 1.402613 9.075463 27 C 7.973231 3.773275 9.754772 1.402189 7.746188 28 C 9.910380 4.408310 12.202035 2.423996 9.900444 29 C 9.111083 4.954864 10.988765 2.424681 8.692926 30 C 10.022877 5.215087 12.157677 2.800973 9.730390 31 C 11.249822 6.619961 13.427755 4.229543 10.807739 32 H 4.930824 4.211721 4.838718 5.685382 6.022966 33 H 3.203300 3.816742 6.125687 4.649935 3.870590 34 H 2.644838 4.593892 5.109875 6.044924 4.134201 35 H 6.390923 4.863402 5.726221 4.887267 6.511327 36 H 6.127942 5.780034 4.314617 6.389151 6.557110 37 H 6.990854 4.637388 5.930550 5.351756 7.577668 38 H 3.676112 5.657391 5.117571 5.617443 3.139298 39 H 4.674421 7.271040 3.372640 7.413992 4.261008 40 H 5.003924 8.508563 2.162011 9.978734 6.283398 41 H 5.752014 9.427851 2.144349 9.832831 5.505671 42 H 1.081236 6.935453 5.131869 8.207440 3.148556 43 H 7.603026 1.080686 9.815867 2.946681 8.462161 44 H 3.134513 8.478297 6.171463 8.512027 1.081441 45 H 9.031459 2.729424 11.342112 2.164146 9.461237 46 H 7.358876 4.037087 8.848609 2.146110 7.023779 47 H 10.768943 5.068919 13.192935 3.407354 10.819828 48 H 9.432177 5.896721 11.141551 3.408287 8.786566 26 27 28 29 30 26 C 0.000000 27 C 2.413974 0.000000 28 C 1.384395 2.788077 0.000000 29 C 2.788730 1.385351 2.426423 0.000000 30 C 2.411049 2.410550 1.402273 1.401110 0.000000 31 C 3.716620 3.717175 2.451752 2.451869 1.428571 32 H 6.803957 6.138608 8.071526 7.517175 8.388356 33 H 5.732940 4.956218 6.834232 6.195035 7.037950 34 H 7.074005 6.503005 8.293852 7.811255 8.624440 35 H 6.221526 4.678196 7.161517 5.863942 7.012776 36 H 7.680254 6.357836 8.738671 7.597003 8.707049 37 H 6.506163 5.546582 7.603057 6.796189 7.734151 38 H 6.943461 5.270796 7.798705 6.348165 7.543722 39 H 8.801416 7.015288 9.687565 8.091203 9.376089 40 H 11.146383 10.236815 12.383069 11.567831 12.581364 41 H 11.212634 9.485312 12.146429 10.564929 11.856293 42 H 9.192366 8.523095 10.310429 9.716720 10.553773 43 H 2.918903 4.318556 4.253562 5.318267 5.295597 44 H 9.639986 8.160763 10.353585 8.986318 10.057491 45 H 1.085002 3.403657 2.130623 3.873630 3.387991 46 H 3.392395 1.084200 3.872196 2.147546 3.397283 47 H 2.146635 3.872814 1.084749 3.408866 2.158594 48 H 3.873595 2.148088 3.409038 1.084875 2.157438 31 32 33 34 35 31 C 0.000000 32 H 9.788478 0.000000 33 H 8.355349 3.259403 0.000000 34 H 9.986188 2.602635 1.779768 0.000000 35 H 8.254333 3.058697 4.256403 4.739198 0.000000 36 H 9.985746 2.498329 4.713962 4.524535 1.776365 37 H 9.042690 2.475385 4.855637 4.872117 1.774378 38 H 8.711481 4.031913 2.591689 3.460202 3.481110 39 H 10.524810 4.311846 4.523731 4.584568 3.532082 40 H 13.938795 4.492698 6.144342 4.649114 6.442004 41 H 13.000710 5.798657 6.596125 6.120465 5.549852 42 H 11.826947 4.891544 3.587783 2.544785 6.824515 43 H 6.629729 5.145088 4.654311 5.373243 5.920870 44 H 11.038154 6.954474 4.764627 5.186390 7.106533 45 H 4.580384 6.834729 5.926431 7.086128 6.687800 46 H 4.596465 5.571704 4.476708 6.001850 3.818920 47 H 2.674023 8.949030 7.718389 9.130437 8.181679 48 H 2.674393 8.047204 6.691904 8.340255 6.080162 36 37 38 39 40 36 H 0.000000 37 H 1.772751 0.000000 38 H 3.980019 4.814629 0.000000 39 H 3.153653 4.697045 2.410781 0.000000 40 H 4.939730 6.139947 6.047813 4.950096 0.000000 41 H 4.509854 6.277927 4.765662 2.499965 4.298763 42 H 6.392786 7.165029 4.506756 5.344442 4.642284 43 H 6.816871 5.600269 6.650161 8.331184 9.348469 44 H 7.239993 8.323639 3.663097 4.643051 7.098781 45 H 7.991529 6.720110 7.463630 9.304976 11.183034 46 H 5.525967 4.933190 4.367313 5.998927 9.481036 47 H 9.724901 8.517583 8.826456 10.744441 13.285594 48 H 7.842301 7.208099 6.441217 8.067837 11.910580 41 42 43 44 45 41 H 0.000000 42 H 6.216116 0.000000 43 H 10.472858 7.597704 0.000000 44 H 5.767436 4.165673 9.284426 0.000000 45 H 11.650304 9.228496 2.257326 10.108480 0.000000 46 H 8.466855 7.973206 4.789325 7.412797 4.296014 47 H 13.197300 11.121522 4.703099 11.280357 2.453717 48 H 10.509372 10.127290 6.340044 8.960923 4.958470 46 47 48 46 H 0.000000 47 H 4.956941 0.000000 48 H 2.480884 4.304337 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759595 0.0625308 0.0596599 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3612912318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000076 -0.000070 -0.000128 Rot= 1.000000 -0.000031 -0.000007 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2974. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1345 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2974. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1625 862. Error on total polarization charges = 0.00971 SCF Done: E(RPBE1PBE) = -1793.74924239 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000058801 -0.000007997 0.000094105 2 9 -0.000009146 0.000006596 -0.000006601 3 9 0.000000310 -0.000002171 -0.000009918 4 8 -0.000019014 -0.000054520 -0.000022568 5 7 0.000010999 -0.000037184 -0.000055781 6 7 -0.000020804 0.000017788 -0.000070819 7 7 -0.000024775 -0.000003784 0.000049091 8 7 -0.000112340 0.000083917 0.000023642 9 7 0.000088690 0.000021327 -0.000033214 10 6 0.000022921 0.000049525 -0.000061042 11 6 -0.000011083 -0.000042294 0.000058127 12 6 0.000007441 -0.000030903 0.000065529 13 6 0.000010605 -0.000030467 0.000114566 14 6 0.000004621 0.000020015 0.000018472 15 6 -0.000020878 0.000020189 -0.000082155 16 6 0.000012098 0.000015943 -0.000052480 17 6 -0.000035278 -0.000005634 -0.000041561 18 6 0.000051615 -0.000002427 0.000031788 19 6 0.000007669 -0.000012436 0.000019358 20 6 0.000051402 0.000030516 -0.000023533 21 6 0.000025336 0.000033674 0.000014683 22 6 -0.000050775 -0.000021364 -0.000035238 23 6 -0.000027106 -0.000006365 0.000034590 24 6 -0.000046496 0.000006543 0.000003614 25 6 0.000053381 -0.000020378 0.000013109 26 6 -0.000010156 -0.000024314 0.000063829 27 6 0.000020941 -0.000005517 -0.000015720 28 6 0.000089615 0.000007407 0.000011904 29 6 -0.000022655 0.000023342 -0.000082485 30 6 0.000012490 -0.000006640 0.000019352 31 6 -0.000139713 -0.000025940 0.000045552 32 1 -0.000003956 0.000020874 -0.000027916 33 1 -0.000006231 -0.000007304 0.000016796 34 1 0.000008507 0.000006651 -0.000011140 35 1 0.000007196 -0.000008939 -0.000026195 36 1 0.000013549 0.000001414 0.000004731 37 1 -0.000001532 0.000008744 0.000000819 38 1 0.000012786 0.000006884 -0.000006464 39 1 -0.000016560 -0.000000522 -0.000009628 40 1 -0.000002865 -0.000000847 0.000003262 41 1 -0.000002005 0.000003133 -0.000006844 42 1 0.000020936 -0.000025264 -0.000021430 43 1 -0.000010842 -0.000012834 0.000007130 44 1 0.000000727 -0.000005430 0.000010146 45 1 0.000011099 0.000017319 -0.000029484 46 1 0.000014120 0.000006980 -0.000002419 47 1 -0.000015155 -0.000005557 0.000002436 48 1 -0.000008489 -0.000001749 0.000008006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139713 RMS 0.000035340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096009 RMS 0.000022586 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.15D-07 DEPred=-1.01D-06 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 4.2426D-01 3.7065D-02 Trust test= 7.11D-01 RLast= 1.24D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00180 0.00367 0.00448 0.00680 0.00770 Eigenvalues --- 0.00994 0.01183 0.01274 0.01496 0.01644 Eigenvalues --- 0.01701 0.01719 0.01798 0.01821 0.01986 Eigenvalues --- 0.02072 0.02076 0.02138 0.02145 0.02168 Eigenvalues --- 0.02180 0.02182 0.02182 0.02191 0.02212 Eigenvalues --- 0.02217 0.02236 0.02244 0.02270 0.02273 Eigenvalues --- 0.02282 0.02386 0.02502 0.02527 0.02591 Eigenvalues --- 0.02607 0.02858 0.03875 0.04855 0.04912 Eigenvalues --- 0.05381 0.05617 0.05692 0.05806 0.05843 Eigenvalues --- 0.06645 0.07433 0.08238 0.09309 0.12798 Eigenvalues --- 0.14508 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16016 0.16057 0.16083 0.16270 0.17041 Eigenvalues --- 0.17667 0.18739 0.20096 0.21978 0.22299 Eigenvalues --- 0.22614 0.23028 0.23318 0.23668 0.24146 Eigenvalues --- 0.24229 0.24629 0.24837 0.24931 0.25000 Eigenvalues --- 0.25012 0.25083 0.25237 0.25703 0.25937 Eigenvalues --- 0.26888 0.27755 0.29043 0.29578 0.29785 Eigenvalues --- 0.31375 0.32142 0.33414 0.33735 0.34417 Eigenvalues --- 0.34449 0.34474 0.34531 0.34770 0.35066 Eigenvalues --- 0.35380 0.35405 0.35456 0.35473 0.35490 Eigenvalues --- 0.35522 0.35611 0.35833 0.35861 0.35965 Eigenvalues --- 0.36175 0.40314 0.41186 0.41688 0.42400 Eigenvalues --- 0.42936 0.43147 0.45088 0.45756 0.46119 Eigenvalues --- 0.46739 0.47011 0.47535 0.47628 0.47690 Eigenvalues --- 0.48068 0.48172 0.48751 0.49427 0.52407 Eigenvalues --- 0.52890 0.53593 0.55484 0.56843 0.60504 Eigenvalues --- 0.62963 0.65175 1.26883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.01547692D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03376 0.11417 0.04087 -0.10446 -0.05559 RFO-DIIS coefs: -0.00635 0.00064 -0.00972 -0.01332 Iteration 1 RMS(Cart)= 0.00196330 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30172 0.00008 -0.00009 0.00021 0.00012 3.30184 R2 3.23344 -0.00006 0.00008 -0.00020 -0.00012 3.23333 R3 2.55242 -0.00001 0.00001 -0.00004 -0.00004 2.55238 R4 2.53032 0.00000 -0.00003 0.00004 0.00001 2.53033 R5 2.65338 0.00000 0.00004 -0.00001 0.00003 2.65341 R6 1.84539 0.00000 0.00004 -0.00001 0.00003 1.84542 R7 2.55023 -0.00006 0.00007 -0.00015 -0.00008 2.55015 R8 2.73616 0.00004 0.00004 0.00005 0.00009 2.73625 R9 2.53418 0.00003 -0.00004 0.00006 0.00003 2.53420 R10 2.45306 0.00003 -0.00003 0.00009 0.00006 2.45311 R11 2.60061 0.00006 -0.00004 0.00012 0.00008 2.60069 R12 2.49981 0.00001 -0.00001 0.00001 0.00000 2.49981 R13 2.50049 0.00005 0.00000 0.00006 0.00006 2.50055 R14 2.55564 0.00004 -0.00005 0.00011 0.00005 2.55570 R15 2.19685 0.00010 -0.00003 0.00008 0.00005 2.19690 R16 2.94786 -0.00000 0.00007 -0.00006 0.00001 2.94787 R17 2.92108 0.00005 -0.00001 0.00015 0.00013 2.92121 R18 2.89770 0.00001 -0.00005 0.00011 0.00006 2.89776 R19 2.89055 -0.00002 0.00001 -0.00003 -0.00002 2.89053 R20 2.84326 -0.00001 0.00004 -0.00005 -0.00001 2.84325 R21 2.06826 -0.00002 0.00003 -0.00009 -0.00006 2.06819 R22 2.06565 -0.00001 0.00001 -0.00001 -0.00001 2.06565 R23 2.05983 -0.00002 0.00004 -0.00008 -0.00004 2.05978 R24 2.63642 -0.00003 0.00001 -0.00001 -0.00000 2.63641 R25 2.63834 0.00006 -0.00006 0.00014 0.00008 2.63842 R26 2.06160 0.00002 -0.00003 0.00006 0.00003 2.06163 R27 2.06552 -0.00002 0.00001 -0.00006 -0.00004 2.06548 R28 2.06555 -0.00001 0.00000 -0.00002 -0.00002 2.06553 R29 2.61643 -0.00000 -0.00002 0.00000 -0.00002 2.61642 R30 2.62891 -0.00003 0.00003 -0.00006 -0.00003 2.62888 R31 2.04881 -0.00000 0.00001 -0.00001 -0.00001 2.04880 R32 2.59438 0.00000 -0.00000 0.00000 0.00000 2.59438 R33 2.77712 -0.00001 0.00002 -0.00001 0.00001 2.77714 R34 2.62027 0.00001 0.00002 0.00001 0.00003 2.62030 R35 2.04737 0.00000 -0.00000 0.00002 0.00001 2.04739 R36 2.61845 0.00004 -0.00003 0.00007 0.00004 2.61848 R37 2.04865 0.00001 -0.00000 0.00003 0.00002 2.04867 R38 2.04324 -0.00002 0.00003 -0.00007 -0.00004 2.04320 R39 2.04220 0.00000 -0.00000 0.00001 0.00000 2.04221 R40 2.65055 0.00005 -0.00003 0.00012 0.00009 2.65064 R41 2.64975 0.00003 -0.00001 0.00010 0.00009 2.64984 R42 2.04363 -0.00001 0.00002 -0.00004 -0.00002 2.04361 R43 2.61613 0.00003 -0.00003 0.00005 0.00002 2.61614 R44 2.05036 -0.00003 0.00003 -0.00010 -0.00006 2.05029 R45 2.61793 -0.00001 0.00000 -0.00004 -0.00004 2.61790 R46 2.04884 -0.00001 0.00000 -0.00004 -0.00004 2.04880 R47 2.64991 0.00002 -0.00000 0.00006 0.00006 2.64997 R48 2.04988 -0.00001 0.00001 -0.00003 -0.00001 2.04986 R49 2.64771 0.00004 -0.00003 0.00009 0.00006 2.64777 R50 2.05012 -0.00001 0.00002 -0.00002 -0.00001 2.05011 R51 2.69961 -0.00005 0.00004 -0.00014 -0.00011 2.69950 A1 1.56357 -0.00001 0.00004 -0.00007 -0.00003 1.56354 A2 1.86966 0.00003 -0.00004 -0.00003 -0.00007 1.86959 A3 2.09737 0.00005 0.00011 0.00009 0.00020 2.09757 A4 1.91083 -0.00003 -0.00005 -0.00000 -0.00005 1.91078 A5 2.27416 -0.00002 -0.00004 -0.00006 -0.00010 2.27405 A6 1.95598 -0.00004 0.00007 -0.00015 -0.00008 1.95590 A7 1.79327 0.00002 0.00017 -0.00018 -0.00001 1.79326 A8 1.79147 -0.00008 0.00025 -0.00044 -0.00020 1.79127 A9 1.87368 -0.00002 0.00005 -0.00019 -0.00015 1.87353 A10 1.90440 0.00007 -0.00003 0.00038 0.00035 1.90475 A11 1.93187 -0.00002 0.00008 -0.00003 0.00005 1.93192 A12 1.92000 -0.00006 0.00015 -0.00043 -0.00028 1.91972 A13 1.90827 0.00003 -0.00011 0.00008 -0.00003 1.90824 A14 1.92497 -0.00000 -0.00013 0.00017 0.00005 1.92502 A15 1.94107 0.00003 -0.00008 0.00019 0.00010 1.94117 A16 1.96914 -0.00001 0.00007 -0.00014 -0.00008 1.96907 A17 1.85563 -0.00002 0.00005 -0.00014 -0.00009 1.85554 A18 1.92018 -0.00003 0.00008 -0.00015 -0.00007 1.92011 A19 1.90129 -0.00000 -0.00003 0.00006 0.00003 1.90132 A20 1.87309 0.00002 -0.00009 0.00020 0.00011 1.87320 A21 1.94413 0.00009 0.00003 0.00024 0.00028 1.94441 A22 1.89357 -0.00002 0.00007 -0.00001 0.00006 1.89363 A23 1.87772 -0.00003 -0.00008 -0.00012 -0.00020 1.87753 A24 1.89538 -0.00001 -0.00002 0.00012 0.00010 1.89547 A25 1.94584 -0.00003 -0.00005 -0.00008 -0.00013 1.94571 A26 1.90630 0.00001 0.00005 -0.00016 -0.00011 1.90619 A27 2.14698 0.00003 -0.00016 0.00021 0.00005 2.14703 A28 2.10624 -0.00001 0.00010 -0.00011 -0.00001 2.10623 A29 2.02996 -0.00002 0.00006 -0.00010 -0.00005 2.02991 A30 1.92402 0.00003 -0.00011 0.00031 0.00020 1.92423 A31 1.93074 -0.00000 -0.00001 -0.00002 -0.00003 1.93071 A32 1.92039 -0.00002 0.00004 -0.00014 -0.00010 1.92029 A33 1.89982 -0.00001 0.00002 -0.00004 -0.00002 1.89980 A34 1.89667 -0.00001 0.00004 -0.00006 -0.00002 1.89665 A35 1.89148 0.00000 0.00002 -0.00006 -0.00003 1.89145 A36 1.98252 0.00001 -0.00004 0.00007 0.00003 1.98256 A37 2.10976 -0.00002 0.00007 -0.00011 -0.00004 2.10972 A38 2.19062 0.00001 -0.00003 0.00003 0.00000 2.19062 A39 2.08240 -0.00001 -0.00004 0.00005 0.00001 2.08241 A40 2.04288 -0.00002 0.00008 -0.00014 -0.00005 2.04282 A41 2.15791 0.00002 -0.00004 0.00009 0.00004 2.15795 A42 2.13385 0.00001 -0.00003 0.00006 0.00003 2.13388 A43 2.05579 0.00002 -0.00003 0.00012 0.00009 2.05588 A44 2.09352 -0.00002 0.00006 -0.00018 -0.00013 2.09339 A45 2.00079 0.00000 -0.00001 0.00002 0.00000 2.00079 A46 2.07671 0.00002 -0.00002 0.00011 0.00008 2.07679 A47 2.20568 -0.00002 0.00003 -0.00012 -0.00009 2.20559 A48 2.04874 -0.00001 0.00001 -0.00003 -0.00002 2.04872 A49 2.11074 0.00000 0.00001 0.00001 0.00002 2.11076 A50 2.12371 0.00000 -0.00003 0.00002 -0.00000 2.12370 A51 2.06676 -0.00000 0.00001 -0.00003 -0.00002 2.06674 A52 2.12170 0.00000 0.00001 -0.00001 -0.00001 2.12169 A53 2.09472 0.00000 -0.00001 0.00004 0.00003 2.09475 A54 1.92698 0.00005 -0.00011 0.00025 0.00014 1.92711 A55 2.14430 -0.00006 0.00010 -0.00028 -0.00018 2.14412 A56 2.21188 0.00000 0.00001 0.00003 0.00004 2.21192 A57 1.92189 0.00004 -0.00006 0.00013 0.00008 1.92197 A58 2.10760 -0.00004 0.00006 -0.00018 -0.00012 2.10748 A59 2.25368 -0.00000 -0.00000 0.00005 0.00004 2.25373 A60 2.06895 0.00001 -0.00002 0.00004 0.00002 2.06897 A61 2.08509 -0.00001 0.00003 -0.00005 -0.00003 2.08507 A62 2.12914 -0.00000 -0.00000 0.00001 0.00001 2.12915 A63 2.12516 -0.00001 0.00004 -0.00011 -0.00007 2.12509 A64 2.08490 0.00001 -0.00003 0.00009 0.00006 2.08496 A65 2.07312 0.00000 -0.00001 0.00002 0.00001 2.07313 A66 2.00218 0.00004 -0.00025 0.00038 0.00012 2.00231 A67 2.12295 -0.00002 0.00012 -0.00021 -0.00009 2.12286 A68 2.15804 -0.00002 0.00013 -0.00016 -0.00003 2.15801 A69 2.10936 -0.00001 0.00000 -0.00001 -0.00001 2.10935 A70 2.10091 0.00001 -0.00000 0.00009 0.00008 2.10099 A71 2.07289 -0.00001 -0.00000 -0.00007 -0.00007 2.07282 A72 2.10969 0.00002 -0.00002 0.00007 0.00005 2.10973 A73 2.07322 0.00000 -0.00004 0.00008 0.00004 2.07327 A74 2.10027 -0.00002 0.00006 -0.00015 -0.00009 2.10018 A75 2.09111 -0.00003 0.00005 -0.00013 -0.00008 2.09103 A76 2.09944 -0.00000 0.00002 -0.00006 -0.00004 2.09940 A77 2.09264 0.00003 -0.00006 0.00018 0.00012 2.09275 A78 2.09066 -0.00003 0.00006 -0.00017 -0.00011 2.09054 A79 2.10024 0.00001 -0.00001 0.00001 0.00000 2.10024 A80 2.09229 0.00002 -0.00005 0.00016 0.00011 2.09240 A81 2.09243 0.00004 -0.00007 0.00022 0.00015 2.09258 A82 2.09458 -0.00002 0.00004 -0.00011 -0.00007 2.09451 A83 2.09617 -0.00002 0.00004 -0.00011 -0.00007 2.09610 A84 3.14151 -0.00002 -0.00027 -0.00010 -0.00037 3.14113 A85 3.14110 0.00001 -0.00002 0.00048 0.00046 3.14156 D1 0.00662 -0.00000 0.00002 -0.00009 -0.00007 0.00655 D2 3.12389 -0.00001 0.00006 -0.00027 -0.00021 3.12368 D3 -0.00454 0.00000 0.00005 0.00004 0.00009 -0.00444 D4 3.13247 0.00000 0.00019 0.00005 0.00023 3.13271 D5 -2.80896 0.00002 -0.00137 0.00047 -0.00090 -2.80986 D6 -0.72873 -0.00002 -0.00118 0.00006 -0.00112 -0.72985 D7 1.39269 0.00001 -0.00131 0.00051 -0.00080 1.39189 D8 3.10293 0.00001 0.00045 0.00055 0.00100 3.10393 D9 0.00061 0.00000 -0.00011 0.00004 -0.00007 0.00054 D10 -0.98633 -0.00002 0.00106 -0.00089 0.00017 -0.98616 D11 1.09904 0.00000 0.00110 -0.00060 0.00050 1.09954 D12 -3.12382 -0.00002 0.00115 -0.00086 0.00029 -3.12353 D13 2.10670 -0.00001 0.00175 -0.00025 0.00150 2.10820 D14 -2.09111 0.00002 0.00179 0.00003 0.00183 -2.08928 D15 -0.03079 -0.00000 0.00185 -0.00023 0.00162 -0.02917 D16 -0.00597 0.00001 0.00012 0.00019 0.00031 -0.00565 D17 -3.13970 -0.00000 0.00002 -0.00001 0.00001 -3.13970 D18 -3.10303 -0.00001 -0.00052 -0.00039 -0.00091 -3.10394 D19 0.04642 -0.00002 -0.00062 -0.00059 -0.00122 0.04520 D20 -0.00670 0.00000 -0.00009 0.00012 0.00003 -0.00667 D21 -3.12265 0.00000 -0.00013 0.00031 0.00018 -3.12247 D22 0.00313 0.00000 0.00013 -0.00008 0.00005 0.00318 D23 -3.13431 0.00000 -0.00008 0.00001 -0.00007 -3.13438 D24 0.00497 -0.00001 0.00007 -0.00026 -0.00019 0.00478 D25 3.14145 0.00000 0.00007 0.00008 0.00016 -3.14158 D26 0.00835 -0.00001 -0.00007 -0.00033 -0.00040 0.00794 D27 -3.14149 -0.00000 0.00004 -0.00011 -0.00008 -3.14157 D28 -0.00842 0.00001 0.00000 0.00037 0.00038 -0.00804 D29 3.13840 0.00000 -0.00000 0.00002 0.00002 3.13842 D30 -0.92046 0.00003 -0.00035 0.00016 -0.00018 -0.92064 D31 1.24685 0.00001 -0.00025 0.00000 -0.00025 1.24660 D32 -2.98779 0.00002 -0.00030 0.00008 -0.00022 -2.98800 D33 -2.99064 -0.00001 -0.00043 0.00006 -0.00037 -2.99101 D34 -0.82333 -0.00003 -0.00033 -0.00010 -0.00043 -0.82377 D35 1.22522 -0.00002 -0.00037 -0.00002 -0.00040 1.22482 D36 1.17615 0.00001 -0.00029 0.00006 -0.00023 1.17592 D37 -2.93973 -0.00001 -0.00019 -0.00010 -0.00029 -2.94002 D38 -0.89118 0.00000 -0.00024 -0.00002 -0.00026 -0.89144 D39 1.16850 0.00002 -0.00006 0.00025 0.00018 1.16868 D40 -0.91580 -0.00000 -0.00016 0.00003 -0.00013 -0.91593 D41 -3.01691 0.00002 -0.00017 0.00021 0.00003 -3.01688 D42 -3.06348 0.00000 0.00006 -0.00001 0.00005 -3.06343 D43 1.13540 -0.00002 -0.00003 -0.00023 -0.00026 1.13515 D44 -0.96570 0.00000 -0.00005 -0.00005 -0.00010 -0.96580 D45 -0.95711 0.00000 -0.00006 -0.00008 -0.00014 -0.95725 D46 -3.04141 -0.00002 -0.00015 -0.00029 -0.00045 -3.04186 D47 1.14067 -0.00000 -0.00017 -0.00012 -0.00029 1.14038 D48 -3.09300 -0.00002 0.00059 -0.00033 0.00026 -3.09275 D49 0.05314 -0.00002 0.00053 -0.00019 0.00034 0.05348 D50 1.12963 -0.00001 0.00055 -0.00013 0.00043 1.13006 D51 -2.00741 -0.00001 0.00049 0.00002 0.00051 -2.00690 D52 -0.98375 0.00005 0.00052 0.00024 0.00076 -0.98298 D53 2.16240 0.00005 0.00046 0.00038 0.00084 2.16324 D54 1.12633 -0.00000 0.00026 -0.00018 0.00008 1.12641 D55 -0.97584 -0.00001 0.00031 -0.00032 -0.00001 -0.97584 D56 -3.06525 0.00000 0.00026 -0.00014 0.00012 -3.06514 D57 -1.06845 0.00001 0.00017 -0.00002 0.00015 -1.06830 D58 3.11257 0.00000 0.00022 -0.00016 0.00007 3.11264 D59 1.02315 0.00001 0.00017 0.00002 0.00019 1.02334 D60 -3.11722 -0.00000 0.00025 -0.00021 0.00004 -3.11718 D61 1.06380 -0.00001 0.00031 -0.00035 -0.00004 1.06376 D62 -1.02562 -0.00000 0.00025 -0.00018 0.00008 -1.02554 D63 1.92400 -0.00001 -0.00072 0.00015 -0.00057 1.92343 D64 -1.24497 -0.00001 -0.00067 -0.00006 -0.00073 -1.24570 D65 -2.18044 0.00001 -0.00072 0.00017 -0.00054 -2.18098 D66 0.93377 0.00000 -0.00067 -0.00003 -0.00070 0.93306 D67 -0.11422 0.00001 -0.00076 0.00027 -0.00048 -0.11471 D68 2.99999 0.00000 -0.00071 0.00007 -0.00064 2.99934 D69 -0.00114 0.00001 -0.00005 0.00010 0.00005 -0.00108 D70 3.14118 0.00000 -0.00009 0.00018 0.00009 3.14127 D71 3.13609 0.00001 0.00001 -0.00004 -0.00003 3.13606 D72 -0.00478 0.00000 -0.00003 0.00004 0.00001 -0.00477 D73 3.14110 -0.00000 0.00002 -0.00003 -0.00001 3.14109 D74 0.00797 0.00000 0.00006 -0.00008 -0.00002 0.00796 D75 0.00377 0.00000 -0.00003 0.00010 0.00007 0.00383 D76 -3.12936 0.00000 0.00000 0.00005 0.00006 -3.12930 D77 -3.13865 -0.00001 0.00001 -0.00003 -0.00002 -3.13867 D78 0.00293 -0.00000 -0.00001 0.00002 0.00000 0.00293 D79 0.00223 -0.00000 0.00006 -0.00011 -0.00006 0.00217 D80 -3.13937 -0.00000 0.00003 -0.00006 -0.00003 -3.13941 D81 -0.00035 -0.00000 0.00007 -0.00017 -0.00010 -0.00045 D82 -3.14093 0.00000 -0.00001 0.00004 0.00003 -3.14090 D83 3.13260 -0.00000 0.00004 -0.00012 -0.00008 3.13251 D84 -0.00798 0.00000 -0.00004 0.00009 0.00004 -0.00794 D85 0.00189 -0.00000 -0.00011 0.00001 -0.00010 0.00179 D86 -3.13462 -0.00000 -0.00026 0.00001 -0.00026 -3.13488 D87 3.13898 -0.00000 0.00012 -0.00009 0.00003 3.13901 D88 0.00246 -0.00000 -0.00003 -0.00010 -0.00012 0.00234 D89 -3.04160 -0.00001 -0.00119 -0.00073 -0.00193 -3.04353 D90 0.10062 -0.00001 -0.00114 -0.00092 -0.00205 0.09856 D91 0.10468 -0.00001 -0.00144 -0.00063 -0.00207 0.10261 D92 -3.03629 -0.00002 -0.00138 -0.00081 -0.00219 -3.03848 D93 -3.14146 -0.00000 0.00006 -0.00014 -0.00007 -3.14154 D94 0.00154 -0.00000 -0.00001 0.00004 0.00003 0.00156 D95 0.00014 -0.00000 0.00009 -0.00019 -0.00010 0.00004 D96 -3.14004 -0.00000 0.00001 -0.00001 0.00000 -3.14004 D97 3.14058 0.00001 -0.00012 0.00027 0.00015 3.14073 D98 -0.00243 0.00000 -0.00005 0.00010 0.00005 -0.00239 D99 -0.00202 0.00000 -0.00004 0.00007 0.00003 -0.00199 D100 3.13815 -0.00000 0.00003 -0.00011 -0.00008 3.13808 D101 -3.13629 -0.00000 -0.00002 -0.00018 -0.00020 -3.13649 D102 0.01292 -0.00001 -0.00008 -0.00029 -0.00037 0.01255 D103 0.00469 -0.00000 -0.00008 0.00000 -0.00007 0.00461 D104 -3.12929 -0.00000 -0.00014 -0.00011 -0.00025 -3.12954 D105 3.13729 0.00000 -0.00000 0.00017 0.00017 3.13746 D106 -0.00234 0.00000 -0.00000 0.00017 0.00017 -0.00218 D107 -0.00370 0.00000 0.00005 -0.00000 0.00005 -0.00365 D108 3.13985 0.00000 0.00005 -0.00001 0.00005 3.13990 D109 -0.00247 0.00000 0.00005 0.00000 0.00005 -0.00242 D110 -3.14041 -0.00000 -0.00000 -0.00002 -0.00003 -3.14043 D111 3.13162 0.00000 0.00011 0.00011 0.00022 3.13185 D112 -0.00631 0.00000 0.00006 0.00009 0.00014 -0.00617 D113 0.00051 0.00000 -0.00001 0.00000 -0.00001 0.00051 D114 -3.13976 -0.00000 -0.00001 -0.00001 -0.00002 -3.13978 D115 3.14011 0.00000 -0.00001 0.00001 -0.00000 3.14011 D116 -0.00015 -0.00000 -0.00001 -0.00001 -0.00002 -0.00017 D117 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D118 -3.14094 0.00000 -0.00004 0.00001 -0.00003 -3.14097 D119 3.13715 0.00000 0.00005 0.00002 0.00007 3.13723 D120 -0.00299 0.00000 0.00001 0.00004 0.00005 -0.00294 D121 0.00177 -0.00000 -0.00002 0.00000 -0.00002 0.00175 D122 -3.14127 -0.00000 0.00002 -0.00002 0.00001 -3.14127 D123 -3.14114 0.00000 -0.00001 0.00001 -0.00000 -3.14114 D124 -0.00100 0.00000 0.00003 -0.00000 0.00002 -0.00098 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.011136 0.000006 NO RMS Displacement 0.001963 0.000004 NO Predicted change in Energy=-3.328600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749547 -1.697349 2.572822 2 9 0 -3.565013 -1.111795 1.738557 3 9 0 -6.998657 -1.097175 -1.434722 4 8 0 -0.861439 0.278780 -1.255680 5 7 0 -2.127438 2.035070 0.722694 6 7 0 1.548726 -1.024001 0.235834 7 7 0 -1.825120 2.733514 -0.391701 8 7 0 -3.506911 3.733418 0.725088 9 7 0 8.645303 0.942287 -1.673910 10 6 0 -1.552361 -0.212461 -0.136364 11 6 0 -0.885476 -1.564218 0.265442 12 6 0 -1.427538 0.803376 1.022132 13 6 0 -3.028276 -0.455159 -0.474253 14 6 0 -0.802820 -2.517176 -0.928176 15 6 0 0.477941 -1.383610 0.875559 16 6 0 -3.962181 -0.889132 0.466959 17 6 0 -3.505159 -0.251239 -1.770534 18 6 0 2.649282 -0.968234 1.060253 19 6 0 -5.297411 -1.111955 0.176300 20 6 0 -4.836805 -0.461750 -2.113582 21 6 0 -3.131931 2.641640 1.371895 22 6 0 2.401555 -1.301365 2.368869 23 6 0 -5.712020 -0.888958 -1.127936 24 6 0 3.944451 -0.567377 0.493183 25 6 0 -2.682149 3.740187 -0.346710 26 6 0 5.124525 -0.602079 1.250597 27 6 0 4.010154 -0.137017 -0.839759 28 6 0 6.333796 -0.214484 0.699229 29 6 0 5.214645 0.252167 -1.402681 30 6 0 6.385692 0.216506 -0.634193 31 6 0 7.631336 0.616688 -1.207672 32 1 0 -1.528868 -2.008851 1.031044 33 1 0 -0.369436 1.033330 1.171778 34 1 0 -1.842702 0.405689 1.948177 35 1 0 -0.145545 -2.105325 -1.695365 36 1 0 -1.793318 -2.678568 -1.361217 37 1 0 -0.404894 -3.483733 -0.608575 38 1 0 -1.059535 1.232874 -1.319837 39 1 0 -2.797257 0.074931 -2.524147 40 1 0 -5.985843 -1.447362 0.942710 41 1 0 -5.194823 -0.300451 -3.124079 42 1 0 -3.545269 2.263857 2.296804 43 1 0 3.084249 -1.330801 3.206096 44 1 0 -2.703162 4.501874 -1.114100 45 1 0 5.105365 -0.941295 2.280996 46 1 0 3.098358 -0.111659 -1.425791 47 1 0 7.240976 -0.246020 1.293109 48 1 0 5.255052 0.585227 -2.434370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.743871 4.675449 0.000000 4 O 4.599760 4.267138 6.292118 0.000000 5 N 5.062703 3.605740 6.180144 2.932793 0.000000 6 N 2.559999 5.330686 8.709413 3.119415 4.807196 7 N 5.920292 4.727751 6.521316 2.775043 1.349481 8 N 7.143164 4.950413 6.339693 4.780846 2.187999 9 N 9.345874 12.843520 15.778152 9.539041 11.090078 10 C 3.852708 2.893942 5.668385 1.404122 2.473881 11 C 2.831082 3.091064 6.362364 2.389777 3.834896 12 C 3.660323 2.958031 6.378526 2.405015 1.447962 13 C 5.009955 2.369765 4.135047 2.417535 2.906102 14 C 3.916497 4.088554 6.376628 2.815682 5.020252 15 C 1.747256 4.142961 7.830642 3.016565 4.301017 16 C 5.223816 1.350661 3.588852 3.734448 3.461595 17 C 6.249679 3.613566 3.610111 2.745041 3.652603 18 C 2.535442 6.252853 9.966155 4.386770 5.652506 19 C 6.530827 2.332777 2.343043 4.864417 4.500116 20 C 7.395703 4.108405 2.353342 4.133753 4.649650 21 C 5.944318 3.796087 6.066911 4.200285 1.341043 22 C 1.711002 6.002763 10.142631 5.126533 5.861183 23 C 7.490057 3.588325 1.338995 4.990798 4.982369 24 C 3.976071 7.631474 11.124258 5.183733 6.610086 25 C 7.061657 5.354392 6.573895 4.015290 2.087763 26 C 4.699821 8.718141 12.426890 6.548977 7.734610 27 C 4.971107 8.061083 11.066607 4.906964 6.695465 28 C 6.073967 9.993588 13.530971 7.472375 8.755200 29 C 6.288270 9.423915 12.287656 6.077921 7.848704 30 C 6.761207 10.315564 13.472468 7.273997 8.810318 31 C 8.185714 11.705817 14.731787 8.499630 10.048472 32 H 2.768626 2.334774 6.068751 3.302700 4.099593 33 H 3.266750 3.890310 7.435016 2.589202 2.072614 34 H 3.395984 2.305006 6.347163 3.353161 2.058583 35 H 4.380075 4.946887 6.931770 2.527802 5.188235 36 H 4.785981 3.899010 5.440749 3.102490 5.164562 37 H 3.826904 4.595811 7.060870 3.844955 5.932674 38 H 5.197286 4.596594 6.380870 0.976552 2.440465 39 H 6.457545 4.490926 4.495825 2.323349 3.851334 40 H 6.934352 2.570291 2.607797 5.837122 5.202213 41 H 8.351141 5.192282 2.596634 4.754434 5.446207 42 H 5.849169 3.421557 6.094810 4.874794 2.130824 43 H 2.446677 6.812806 11.102106 6.169818 6.682668 44 H 7.996559 6.355605 7.064236 4.609394 3.128960 45 H 4.430567 8.689003 12.662472 7.042685 7.974992 46 H 4.901044 7.444051 10.145000 3.982634 6.044285 47 H 6.773674 10.849764 14.523521 8.510045 9.658981 48 H 7.112081 9.903876 12.408995 6.236560 8.159060 6 7 8 9 10 6 N 0.000000 7 N 5.088768 0.000000 8 N 6.959302 2.252876 0.000000 9 N 7.607549 10.699640 12.697319 0.000000 10 C 3.227053 2.969573 4.486906 10.377371 0.000000 11 C 2.493602 4.448064 5.928588 10.043873 1.559946 12 C 3.579905 2.425372 3.605160 10.428329 1.545838 13 C 4.666557 3.409111 4.383114 11.817972 1.533427 14 C 3.018984 5.376119 7.008232 10.089154 2.549606 15 C 1.298132 4.884747 6.487347 8.866532 2.552980 16 C 5.517400 4.292772 4.652082 12.918438 2.574707 17 C 5.492215 3.692216 4.701662 12.209322 2.546652 18 C 1.376226 5.985932 7.753488 6.861341 4.433608 19 C 6.846961 5.212203 5.194680 14.214163 3.864227 20 C 6.827217 4.716443 5.236994 13.562148 3.841759 21 C 6.052777 2.196923 1.323235 12.282832 3.593853 22 C 2.313889 6.462645 7.934799 7.769326 4.805762 23 C 7.388947 5.363985 5.446335 14.483931 4.329391 24 C 2.452393 6.705733 8.606592 5.391974 5.544117 25 C 6.398215 1.322843 1.352416 11.743120 4.116320 26 C 3.740868 7.881681 9.673385 4.830495 6.830539 27 C 2.828828 6.518522 8.598563 4.831699 5.607319 28 C 4.875135 8.743497 10.603118 3.508984 7.930302 29 C 4.213348 7.532427 9.628710 3.509877 6.900131 30 C 5.068732 8.591366 10.586780 2.591063 7.965208 31 C 6.463258 9.724779 11.726471 1.162550 9.283074 32 H 3.327743 4.960040 6.081112 10.933423 2.142525 33 H 2.964447 2.730222 4.163383 9.453663 2.159291 34 H 4.059301 3.300623 3.916544 11.108812 2.193563 35 H 2.787355 5.285345 7.158792 9.304161 2.827110 36 H 4.056775 5.498327 6.957200 11.053197 2.764057 37 H 3.252682 6.381084 7.967963 10.130678 3.498698 38 H 3.783732 1.923403 4.052665 9.715641 1.931963 39 H 5.264287 3.544071 4.944256 11.506840 2.708111 40 H 7.579488 6.047478 5.747429 15.054153 4.727065 41 H 7.568884 5.293934 5.825568 13.971273 4.711870 42 H 6.403624 3.226074 2.152062 12.888877 4.003016 43 H 3.357739 7.318792 8.674394 7.739942 5.824163 44 H 7.101843 2.102359 2.149221 11.906792 4.950279 45 H 4.103560 8.287289 9.921950 5.632080 7.120403 46 H 2.448413 5.779705 7.939803 5.651633 4.827211 47 H 5.841642 9.690733 11.475001 3.491047 8.908832 48 H 4.843187 7.675706 9.831850 3.492791 7.228970 11 12 13 14 15 11 C 0.000000 12 C 2.543995 0.000000 13 C 2.523639 2.526942 0.000000 14 C 1.529603 3.901286 3.067672 0.000000 15 C 1.504582 2.904349 3.870087 2.485715 0.000000 16 C 3.156337 3.097937 1.395131 3.818179 4.486217 17 C 3.568172 3.636991 1.396189 3.625833 4.914179 18 C 3.671707 4.445280 5.903610 4.274351 2.218416 19 C 4.435951 4.399982 2.450219 4.836926 5.823869 20 C 4.742172 4.801703 2.440947 4.680064 6.166954 21 C 4.894900 2.531108 3.606823 6.109703 5.429564 22 C 3.911274 4.572263 6.187283 4.755704 2.436601 23 C 5.068827 5.083657 2.796062 5.176025 6.524898 24 C 4.936978 5.569292 7.040415 5.325276 3.581779 25 C 5.633781 3.474570 4.211532 6.559312 6.142753 26 C 6.165740 6.705000 8.334558 6.599096 4.726752 27 C 5.217812 5.824042 7.055090 5.370074 4.119810 28 C 7.357162 7.834450 9.438399 7.673469 5.974026 29 C 6.579770 7.092400 8.325145 6.641108 5.504772 30 C 7.539907 8.008395 9.439254 7.696373 6.304066 31 C 8.914174 9.331134 10.738439 9.001900 7.714409 32 H 1.094440 2.814066 2.632129 2.150368 2.107697 33 H 2.799107 1.093093 3.463300 4.147737 2.578254 34 H 2.761959 1.089989 2.831044 4.230592 3.120495 35 H 2.164500 4.181965 3.538969 1.090968 2.742127 36 H 2.170707 4.235336 2.693580 1.093004 3.440741 37 H 2.163192 4.699394 4.009044 1.093033 2.718927 38 H 3.219803 2.409297 2.727712 3.779177 3.745609 39 H 3.758127 3.870769 2.129890 3.639219 4.940877 40 H 5.146464 5.084316 3.426288 5.613238 6.464447 41 H 5.626405 5.709811 3.426287 5.387537 7.024998 42 H 5.084790 2.870989 3.916514 6.385906 5.613392 43 H 4.945770 5.447994 7.188510 5.797327 3.496717 44 H 6.481095 4.457532 5.008720 7.274127 6.979763 45 H 6.351430 6.878040 8.601386 6.905711 4.856331 46 H 4.565208 5.226217 6.209594 4.610133 3.712231 47 H 8.296563 8.736005 10.422324 8.648405 6.870742 48 H 7.043804 7.526752 8.575429 6.970749 6.136183 16 17 18 19 20 16 C 0.000000 17 C 2.371107 0.000000 18 C 6.638501 6.812090 0.000000 19 C 1.384547 2.782654 7.996996 0.000000 20 C 2.758045 1.391143 8.146855 2.424559 0.000000 21 C 3.738258 4.287530 6.822810 4.495356 4.968519 22 C 6.654647 7.288805 1.372888 8.007328 8.555184 23 C 2.367620 2.385341 8.643253 1.386600 1.385642 24 C 7.913219 7.792371 1.469598 9.263314 9.160614 25 C 4.871461 4.316956 7.250719 5.536824 5.041891 26 C 9.124949 9.149959 2.509408 10.489558 10.515012 27 C 8.113649 7.573593 2.480512 9.413482 8.944091 28 C 10.320670 10.144265 3.778111 11.677494 11.521952 29 C 9.434631 8.742066 3.759855 10.717151 10.101818 30 C 10.464867 9.966895 4.270306 11.786289 11.339888 31 C 11.810229 11.184436 5.698800 13.117014 12.547439 32 H 2.737330 3.852760 4.305888 3.966979 4.819195 33 H 4.135268 4.487769 3.623721 5.466092 5.743365 34 H 2.891843 4.126030 4.780585 4.168669 5.120058 35 H 4.552085 3.838005 4.086253 5.570604 4.988403 36 H 3.353844 2.998310 5.340922 4.134839 3.839681 37 H 4.532441 4.627181 4.294265 5.493458 5.571289 38 H 4.015084 2.895997 4.925954 5.069146 4.215395 39 H 3.351593 1.084179 6.603097 3.866766 2.148569 40 H 2.152479 3.866030 8.649205 1.083429 3.410665 41 H 3.842070 2.165519 8.915411 3.400230 1.084112 42 H 3.669262 4.782316 7.095627 4.354612 5.343080 43 H 7.572986 8.327820 2.219300 8.915143 9.581092 44 H 5.757414 4.864791 7.956038 6.317463 5.494449 45 H 9.247369 9.541079 2.742861 10.614924 10.880672 46 H 7.351066 6.613982 2.667546 8.605592 7.972605 47 H 11.251970 11.174316 4.653973 12.617775 12.550891 48 H 9.774908 8.825058 4.627706 11.002295 10.151091 21 22 23 24 25 21 C 0.000000 22 C 6.867366 0.000000 23 C 5.036977 8.844649 0.000000 24 C 7.819534 2.537216 9.796880 0.000000 25 C 2.088711 7.657393 5.587434 7.948104 0.000000 26 C 8.871611 3.025574 11.098217 1.402660 9.074735 27 C 7.976323 3.773406 9.755466 1.402235 7.750015 28 C 9.910092 4.408121 12.202259 2.424038 9.900539 29 C 9.114450 4.954950 10.989525 2.424737 8.697167 30 C 10.024511 5.214946 12.158144 2.800912 9.732663 31 C 11.251778 6.619757 13.428271 4.229425 10.810434 32 H 4.930827 4.211714 4.838813 5.685452 6.023264 33 H 3.202825 3.816047 6.125935 4.651062 3.870597 34 H 2.644558 4.593989 5.109814 6.046074 4.134012 35 H 6.392203 4.863339 5.726007 4.887034 6.513313 36 H 6.129143 5.779895 4.314319 6.388890 6.558938 37 H 6.991365 4.637246 5.930276 5.351243 7.578884 38 H 3.677618 5.657567 5.117090 5.618525 3.141095 39 H 4.677515 7.270724 3.372585 7.414004 4.264808 40 H 5.004893 8.509035 2.162029 9.979338 6.283921 41 H 5.755451 9.427580 2.144392 9.832709 5.509453 42 H 1.081214 6.934026 5.134578 8.207609 3.148443 43 H 7.601676 1.080688 9.815977 2.946635 8.461011 44 H 3.134404 8.477428 6.173693 8.513015 1.081432 45 H 9.028673 2.729096 11.341930 2.164211 9.458673 46 H 7.363709 4.037373 8.849614 2.146163 7.029609 47 H 10.767636 5.068630 13.192987 3.407378 10.818838 48 H 9.437053 5.896845 11.142560 3.408334 8.792682 26 27 28 29 30 26 C 0.000000 27 C 2.414062 0.000000 28 C 1.384404 2.788153 0.000000 29 C 2.788860 1.385332 2.426579 0.000000 30 C 2.411028 2.410481 1.402305 1.401141 0.000000 31 C 3.716528 3.717040 2.451679 2.451794 1.428514 32 H 6.804032 6.138764 8.071638 7.517326 8.388414 33 H 5.732746 4.959516 6.834739 6.198388 7.039921 34 H 7.074212 6.505617 8.294553 7.813961 8.626176 35 H 6.221903 4.677193 7.161789 5.863026 7.012421 36 H 7.680490 6.357018 8.738829 7.596215 8.706677 37 H 6.506529 5.544961 7.603175 6.794614 7.733336 38 H 6.943830 5.273407 7.799539 6.350904 7.545496 39 H 8.801230 7.015905 9.687623 8.091951 9.376488 40 H 11.146729 10.237878 12.383568 11.568932 12.582128 41 H 11.212391 9.485591 12.146363 10.565304 11.856438 42 H 9.190945 8.525646 10.309721 9.719526 10.554922 43 H 2.918516 4.318722 4.253246 5.318383 5.295422 44 H 9.639233 8.164752 10.353685 8.990826 10.059918 45 H 1.084969 3.403743 2.130560 3.873728 3.387930 46 H 3.392479 1.084181 3.872253 2.147458 3.397188 47 H 2.146614 3.872883 1.084741 3.409030 2.158687 48 H 3.873721 2.148067 3.409203 1.084870 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788495 0.000000 33 H 8.357495 3.258673 0.000000 34 H 9.988058 2.601851 1.779675 0.000000 35 H 8.253913 3.058790 4.256970 4.739297 0.000000 36 H 9.985308 2.498273 4.713988 4.524066 1.776350 37 H 9.041756 2.475267 4.855385 4.871538 1.774368 38 H 8.713409 4.031836 2.593106 3.460853 3.481375 39 H 10.525310 4.311651 4.524677 4.585004 3.531567 40 H 13.939583 4.493072 6.144129 4.648696 6.442160 41 H 13.000927 5.798526 6.596796 6.120714 5.549234 42 H 11.828399 4.891222 3.586892 2.544221 6.825341 43 H 6.629484 5.145042 4.653548 5.373324 5.920792 44 H 11.041072 6.954865 4.764694 5.186199 7.108752 45 H 4.580245 6.834845 5.924775 7.085251 6.688683 46 H 4.596298 5.571947 4.481513 6.005447 3.817104 47 H 2.674051 8.949101 7.718149 9.130556 8.182218 48 H 2.674416 8.047354 6.696265 8.343685 6.078787 36 37 38 39 40 36 H 0.000000 37 H 1.772704 0.000000 38 H 3.979890 4.814647 0.000000 39 H 3.153102 4.696477 2.410575 0.000000 40 H 4.939758 6.140056 6.047420 4.950106 0.000000 41 H 4.509253 6.277298 4.765185 2.499831 4.298824 42 H 6.393591 7.165052 4.507981 5.347194 4.643610 43 H 6.816706 5.600085 6.650372 8.330899 9.348961 44 H 7.242073 8.325113 3.664724 4.647033 7.099286 45 H 7.992225 6.721352 7.463176 9.304490 11.183112 46 H 5.524644 4.930669 4.371163 5.999956 9.482436 47 H 9.725287 8.518128 8.826839 10.744327 13.285885 48 H 7.841144 7.205897 6.444814 8.068961 11.911918 41 42 43 44 45 41 H 0.000000 42 H 6.219540 0.000000 43 H 10.472620 7.595979 0.000000 44 H 5.771544 4.165589 9.283228 0.000000 45 H 11.649867 9.225330 2.256642 10.105833 0.000000 46 H 8.467389 7.977379 4.789664 7.418859 4.296120 47 H 13.197106 11.119800 4.702621 11.279318 2.453602 48 H 10.509996 10.131508 6.340221 8.967519 4.958564 46 47 48 46 H 0.000000 47 H 4.956990 0.000000 48 H 2.480768 4.304528 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759131 0.0625132 0.0596593 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.2245013071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000031 0.000095 -0.000039 Rot= 1.000000 -0.000021 -0.000002 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2310 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3528 233. Error on total polarization charges = 0.00971 SCF Done: E(RPBE1PBE) = -1793.74924269 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000036071 -0.000017220 0.000055226 2 9 0.000000091 -0.000004329 0.000009340 3 9 0.000006502 0.000003104 -0.000003269 4 8 -0.000067384 0.000044662 0.000011057 5 7 0.000012570 -0.000024118 -0.000030670 6 7 -0.000027406 -0.000000173 -0.000014945 7 7 0.000000712 -0.000005543 0.000016479 8 7 -0.000011101 0.000032408 0.000041502 9 7 0.000024484 0.000022637 -0.000016204 10 6 0.000005693 0.000033841 -0.000034563 11 6 0.000005204 -0.000013330 0.000026836 12 6 -0.000007408 -0.000004993 0.000014303 13 6 0.000012084 -0.000009161 0.000080140 14 6 0.000002062 0.000014639 0.000016495 15 6 0.000003702 0.000011309 -0.000073911 16 6 0.000021035 0.000018132 -0.000053976 17 6 -0.000019463 -0.000000471 -0.000020599 18 6 0.000046235 0.000006997 0.000018750 19 6 -0.000012456 -0.000004973 -0.000007941 20 6 0.000036000 0.000016221 -0.000011044 21 6 -0.000019586 0.000002106 0.000018675 22 6 -0.000031066 -0.000009740 -0.000023696 23 6 -0.000025070 -0.000013448 0.000029606 24 6 -0.000025692 -0.000000947 -0.000008416 25 6 0.000019654 -0.000026065 -0.000041514 26 6 -0.000020930 -0.000007589 0.000013359 27 6 0.000006291 -0.000016672 0.000020838 28 6 0.000042334 0.000011571 -0.000017092 29 6 -0.000003097 0.000012123 -0.000026133 30 6 -0.000005589 0.000005978 0.000012003 31 6 -0.000025447 -0.000032660 0.000020869 32 1 -0.000010404 0.000002450 -0.000008075 33 1 -0.000004639 0.000002559 -0.000002337 34 1 0.000009550 -0.000007008 -0.000001861 35 1 0.000001579 -0.000001793 -0.000007581 36 1 0.000000867 -0.000001431 -0.000002633 37 1 0.000002883 0.000000373 -0.000001652 38 1 0.000033636 -0.000026785 0.000011379 39 1 -0.000006757 0.000001983 -0.000004392 40 1 0.000002506 0.000000653 -0.000000243 41 1 -0.000001270 0.000002774 0.000002161 42 1 0.000005383 -0.000021722 -0.000004784 43 1 -0.000008024 -0.000008423 0.000000657 44 1 -0.000000707 0.000003242 0.000006811 45 1 0.000005362 0.000007301 -0.000011130 46 1 -0.000003066 0.000002442 -0.000000993 47 1 -0.000006546 -0.000001074 -0.000005620 48 1 0.000000615 0.000000164 0.000008790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080140 RMS 0.000020748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056748 RMS 0.000011370 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= -3.05D-07 DEPred=-3.33D-07 R= 9.16D-01 Trust test= 9.16D-01 RLast= 6.30D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00365 0.00447 0.00688 0.00761 Eigenvalues --- 0.00991 0.01126 0.01273 0.01507 0.01647 Eigenvalues --- 0.01705 0.01741 0.01795 0.01953 0.02044 Eigenvalues --- 0.02072 0.02083 0.02138 0.02144 0.02171 Eigenvalues --- 0.02179 0.02181 0.02182 0.02194 0.02212 Eigenvalues --- 0.02217 0.02235 0.02243 0.02269 0.02272 Eigenvalues --- 0.02282 0.02394 0.02500 0.02529 0.02600 Eigenvalues --- 0.02833 0.02967 0.03880 0.04861 0.04918 Eigenvalues --- 0.05393 0.05615 0.05696 0.05829 0.05881 Eigenvalues --- 0.06762 0.07880 0.08122 0.09356 0.12789 Eigenvalues --- 0.14598 0.15891 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16003 Eigenvalues --- 0.16008 0.16027 0.16075 0.16412 0.16891 Eigenvalues --- 0.17764 0.18887 0.19820 0.21977 0.22310 Eigenvalues --- 0.22604 0.23139 0.23383 0.23586 0.24079 Eigenvalues --- 0.24334 0.24700 0.24865 0.24931 0.24994 Eigenvalues --- 0.25005 0.25155 0.25549 0.25752 0.26055 Eigenvalues --- 0.26727 0.27771 0.28988 0.29508 0.30479 Eigenvalues --- 0.31827 0.33073 0.33263 0.34426 0.34436 Eigenvalues --- 0.34489 0.34603 0.34651 0.34794 0.35044 Eigenvalues --- 0.35347 0.35403 0.35411 0.35475 0.35488 Eigenvalues --- 0.35536 0.35620 0.35840 0.35876 0.36024 Eigenvalues --- 0.36181 0.41095 0.41676 0.42373 0.42550 Eigenvalues --- 0.42930 0.43193 0.45145 0.45478 0.46393 Eigenvalues --- 0.46747 0.46892 0.47534 0.47627 0.47698 Eigenvalues --- 0.48163 0.48546 0.49034 0.49818 0.52241 Eigenvalues --- 0.53246 0.54527 0.55752 0.56910 0.60749 Eigenvalues --- 0.63031 0.65315 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.83938781D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38663 -0.04060 -0.28015 -0.23097 0.06608 RFO-DIIS coefs: 0.03401 0.02732 0.01160 0.00954 0.01654 Iteration 1 RMS(Cart)= 0.00146039 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30184 0.00005 0.00011 0.00008 0.00019 3.30203 R2 3.23333 -0.00003 -0.00007 -0.00002 -0.00009 3.23324 R3 2.55238 0.00001 -0.00001 0.00003 0.00002 2.55240 R4 2.53033 -0.00001 -0.00001 -0.00002 -0.00003 2.53030 R5 2.65341 -0.00003 -0.00004 -0.00002 -0.00005 2.65335 R6 1.84542 -0.00004 0.00002 -0.00005 -0.00004 1.84538 R7 2.55015 -0.00001 -0.00008 0.00003 -0.00005 2.55010 R8 2.73625 -0.00003 0.00001 -0.00004 -0.00003 2.73622 R9 2.53420 0.00001 0.00006 -0.00002 0.00003 2.53424 R10 2.45311 -0.00001 0.00004 -0.00004 -0.00000 2.45311 R11 2.60069 0.00003 0.00008 -0.00000 0.00007 2.60076 R12 2.49981 -0.00001 -0.00000 -0.00001 -0.00001 2.49980 R13 2.50055 0.00002 -0.00001 0.00003 0.00003 2.50058 R14 2.55570 0.00004 0.00006 0.00002 0.00008 2.55577 R15 2.19690 0.00003 0.00004 -0.00001 0.00004 2.19694 R16 2.94787 0.00002 0.00008 0.00001 0.00009 2.94796 R17 2.92121 -0.00004 0.00009 -0.00015 -0.00006 2.92115 R18 2.89776 -0.00002 0.00016 -0.00019 -0.00002 2.89773 R19 2.89053 -0.00002 0.00003 -0.00007 -0.00004 2.89049 R20 2.84325 -0.00000 -0.00000 -0.00001 -0.00001 2.84324 R21 2.06819 0.00000 -0.00009 0.00008 -0.00002 2.06817 R22 2.06565 -0.00000 -0.00000 -0.00001 -0.00001 2.06564 R23 2.05978 -0.00000 -0.00006 0.00003 -0.00002 2.05976 R24 2.63641 -0.00003 0.00005 -0.00012 -0.00006 2.63635 R25 2.63842 0.00003 0.00009 -0.00002 0.00007 2.63849 R26 2.06163 0.00000 0.00003 -0.00001 0.00002 2.06165 R27 2.06548 -0.00000 -0.00004 0.00002 -0.00002 2.06546 R28 2.06553 0.00000 -0.00002 0.00002 -0.00000 2.06553 R29 2.61642 0.00001 -0.00003 0.00004 0.00000 2.61642 R30 2.62888 -0.00002 -0.00003 -0.00002 -0.00005 2.62883 R31 2.04880 -0.00000 -0.00001 0.00001 -0.00000 2.04880 R32 2.59438 -0.00000 -0.00001 0.00000 -0.00001 2.59437 R33 2.77714 -0.00001 0.00003 -0.00005 -0.00001 2.77712 R34 2.62030 -0.00001 0.00004 -0.00004 0.00000 2.62030 R35 2.04739 -0.00000 0.00002 -0.00002 0.00000 2.04739 R36 2.61848 0.00002 0.00003 0.00002 0.00005 2.61853 R37 2.04867 -0.00000 0.00003 -0.00002 0.00001 2.04868 R38 2.04320 -0.00000 -0.00004 0.00002 -0.00002 2.04318 R39 2.04221 -0.00000 0.00002 -0.00002 -0.00001 2.04220 R40 2.65064 0.00001 0.00008 -0.00003 0.00004 2.65068 R41 2.64984 -0.00001 0.00013 -0.00012 0.00001 2.64985 R42 2.04361 0.00000 -0.00002 0.00002 -0.00000 2.04361 R43 2.61614 0.00003 -0.00001 0.00006 0.00004 2.61619 R44 2.05029 -0.00001 -0.00004 0.00000 -0.00004 2.05025 R45 2.61790 0.00001 -0.00006 0.00005 -0.00001 2.61789 R46 2.04880 0.00000 -0.00004 0.00003 -0.00001 2.04880 R47 2.64997 -0.00002 0.00009 -0.00009 -0.00000 2.64997 R48 2.04986 -0.00001 -0.00000 -0.00002 -0.00002 2.04984 R49 2.64777 0.00001 0.00006 -0.00003 0.00003 2.64780 R50 2.05011 -0.00001 0.00001 -0.00003 -0.00002 2.05009 R51 2.69950 -0.00001 -0.00011 0.00006 -0.00005 2.69945 A1 1.56354 -0.00001 -0.00002 -0.00002 -0.00005 1.56349 A2 1.86959 0.00002 -0.00018 0.00025 0.00007 1.86966 A3 2.09757 -0.00002 0.00005 -0.00000 0.00005 2.09762 A4 1.91078 0.00001 0.00006 -0.00006 -0.00000 1.91078 A5 2.27405 0.00000 -0.00008 0.00006 -0.00003 2.27403 A6 1.95590 -0.00001 -0.00005 0.00003 -0.00002 1.95588 A7 1.79326 0.00000 -0.00015 0.00016 0.00001 1.79328 A8 1.79127 -0.00001 -0.00021 0.00014 -0.00006 1.79121 A9 1.87353 0.00002 -0.00018 0.00026 0.00008 1.87361 A10 1.90475 -0.00001 0.00004 0.00004 0.00008 1.90483 A11 1.93192 -0.00001 0.00002 -0.00004 -0.00002 1.93191 A12 1.91972 -0.00001 -0.00012 0.00002 -0.00011 1.91961 A13 1.90824 -0.00000 0.00011 -0.00014 -0.00003 1.90821 A14 1.92502 0.00001 0.00012 -0.00012 -0.00000 1.92502 A15 1.94117 0.00001 0.00007 -0.00001 0.00006 1.94123 A16 1.96907 0.00001 -0.00006 0.00009 0.00002 1.96909 A17 1.85554 -0.00001 -0.00008 -0.00001 -0.00008 1.85546 A18 1.92011 -0.00002 -0.00005 -0.00007 -0.00012 1.91999 A19 1.90132 -0.00000 0.00006 -0.00006 -0.00000 1.90132 A20 1.87320 0.00001 0.00006 0.00007 0.00013 1.87333 A21 1.94441 -0.00006 0.00008 -0.00018 -0.00010 1.94431 A22 1.89363 0.00001 0.00001 -0.00000 0.00001 1.89364 A23 1.87753 0.00003 -0.00011 0.00016 0.00006 1.87759 A24 1.89547 0.00001 0.00009 -0.00006 0.00003 1.89551 A25 1.94571 0.00001 -0.00003 0.00003 0.00000 1.94571 A26 1.90619 -0.00001 -0.00005 0.00005 0.00000 1.90619 A27 2.14703 0.00003 0.00013 -0.00001 0.00012 2.14715 A28 2.10623 -0.00002 -0.00006 -0.00001 -0.00006 2.10617 A29 2.02991 -0.00001 -0.00007 0.00002 -0.00005 2.02986 A30 1.92423 0.00001 0.00016 -0.00008 0.00009 1.92431 A31 1.93071 0.00000 -0.00003 0.00004 0.00001 1.93071 A32 1.92029 -0.00001 -0.00007 0.00001 -0.00007 1.92022 A33 1.89980 -0.00000 -0.00001 0.00002 0.00000 1.89980 A34 1.89665 -0.00000 -0.00001 -0.00001 -0.00002 1.89663 A35 1.89145 0.00000 -0.00003 0.00002 -0.00001 1.89144 A36 1.98256 -0.00000 0.00001 -0.00001 -0.00000 1.98256 A37 2.10972 -0.00001 -0.00000 -0.00002 -0.00002 2.10970 A38 2.19062 0.00001 -0.00001 0.00003 0.00002 2.19064 A39 2.08241 -0.00000 0.00007 -0.00008 -0.00001 2.08241 A40 2.04282 -0.00001 -0.00012 0.00007 -0.00005 2.04277 A41 2.15795 0.00001 0.00004 0.00001 0.00006 2.15800 A42 2.13388 0.00000 0.00005 -0.00002 0.00002 2.13391 A43 2.05588 0.00001 0.00004 0.00000 0.00004 2.05592 A44 2.09339 -0.00001 -0.00009 0.00002 -0.00007 2.09332 A45 2.00079 -0.00001 0.00000 -0.00003 -0.00003 2.00077 A46 2.07679 -0.00001 0.00011 -0.00010 0.00001 2.07680 A47 2.20559 0.00001 -0.00011 0.00013 0.00002 2.20561 A48 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 A49 2.11076 -0.00000 0.00002 -0.00001 0.00001 2.11077 A50 2.12370 0.00000 -0.00002 0.00001 -0.00001 2.12369 A51 2.06674 0.00000 -0.00002 0.00003 0.00001 2.06675 A52 2.12169 -0.00000 0.00001 -0.00000 0.00001 2.12170 A53 2.09475 -0.00000 0.00001 -0.00002 -0.00002 2.09473 A54 1.92711 -0.00000 0.00008 -0.00005 0.00003 1.92714 A55 2.14412 -0.00002 -0.00011 -0.00004 -0.00015 2.14397 A56 2.21192 0.00002 0.00003 0.00009 0.00012 2.21204 A57 1.92197 0.00002 0.00006 0.00003 0.00009 1.92206 A58 2.10748 -0.00002 -0.00006 -0.00005 -0.00012 2.10737 A59 2.25373 -0.00000 0.00001 0.00002 0.00002 2.25375 A60 2.06897 0.00001 0.00002 0.00003 0.00004 2.06901 A61 2.08507 -0.00000 -0.00002 0.00001 -0.00001 2.08506 A62 2.12915 -0.00001 0.00000 -0.00004 -0.00004 2.12912 A63 2.12509 0.00001 -0.00012 0.00015 0.00003 2.12512 A64 2.08496 -0.00001 0.00008 -0.00009 -0.00001 2.08495 A65 2.07313 -0.00001 0.00004 -0.00005 -0.00001 2.07312 A66 2.00231 0.00000 0.00022 -0.00020 0.00002 2.00233 A67 2.12286 0.00000 -0.00015 0.00013 -0.00002 2.12284 A68 2.15801 -0.00000 -0.00007 0.00006 -0.00001 2.15800 A69 2.10935 0.00000 -0.00002 0.00003 0.00000 2.10936 A70 2.10099 0.00000 0.00007 -0.00001 0.00005 2.10105 A71 2.07282 -0.00001 -0.00004 -0.00002 -0.00006 2.07276 A72 2.10973 0.00001 0.00002 0.00002 0.00004 2.10977 A73 2.07327 -0.00001 0.00005 -0.00007 -0.00002 2.07324 A74 2.10018 -0.00000 -0.00007 0.00006 -0.00001 2.10017 A75 2.09103 -0.00001 -0.00008 0.00004 -0.00004 2.09099 A76 2.09940 0.00000 -0.00004 0.00004 0.00000 2.09940 A77 2.09275 0.00000 0.00012 -0.00008 0.00004 2.09279 A78 2.09054 -0.00000 -0.00011 0.00006 -0.00005 2.09049 A79 2.10024 0.00000 -0.00000 0.00002 0.00002 2.10026 A80 2.09240 0.00000 0.00011 -0.00008 0.00003 2.09243 A81 2.09258 0.00001 0.00015 -0.00009 0.00006 2.09264 A82 2.09451 -0.00001 -0.00009 0.00004 -0.00005 2.09446 A83 2.09610 0.00000 -0.00006 0.00005 -0.00001 2.09609 A84 3.14113 0.00001 0.00051 -0.00028 0.00023 3.14137 A85 3.14156 -0.00002 0.00017 -0.00089 -0.00072 3.14084 D1 0.00655 0.00000 -0.00002 0.00018 0.00016 0.00671 D2 3.12368 0.00000 -0.00012 0.00005 -0.00007 3.12361 D3 -0.00444 -0.00000 -0.00005 -0.00003 -0.00008 -0.00453 D4 3.13271 0.00000 0.00015 -0.00001 0.00013 3.13284 D5 -2.80986 0.00002 -0.00031 0.00054 0.00023 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0.00478 0.00001 0.00003 0.00015 0.00019 0.00496 D25 -3.14158 -0.00000 0.00014 -0.00017 -0.00003 3.14158 D26 0.00794 0.00001 -0.00018 0.00040 0.00022 0.00816 D27 -3.14157 0.00001 -0.00001 0.00027 0.00026 -3.14130 D28 -0.00804 -0.00001 0.00009 -0.00035 -0.00026 -0.00830 D29 3.13842 -0.00000 -0.00002 -0.00001 -0.00003 3.13838 D30 -0.92064 0.00000 -0.00053 0.00006 -0.00047 -0.92111 D31 1.24660 -0.00001 -0.00059 0.00002 -0.00057 1.24603 D32 -2.98800 0.00000 -0.00060 0.00015 -0.00045 -2.98846 D33 -2.99101 0.00000 -0.00041 -0.00015 -0.00056 -2.99156 D34 -0.82377 -0.00001 -0.00047 -0.00018 -0.00065 -0.82442 D35 1.22482 0.00000 -0.00048 -0.00006 -0.00054 1.22428 D36 1.17592 0.00000 -0.00055 0.00009 -0.00046 1.17546 D37 -2.94002 -0.00001 -0.00061 0.00005 -0.00056 -2.94058 D38 -0.89144 0.00000 -0.00062 0.00017 -0.00045 -0.89189 D39 1.16868 -0.00001 0.00031 -0.00030 0.00001 1.16869 D40 -0.91593 -0.00000 0.00019 -0.00015 0.00004 -0.91589 D41 -3.01688 -0.00001 0.00021 -0.00020 0.00002 -3.01686 D42 -3.06343 -0.00000 0.00005 0.00005 0.00010 -3.06333 D43 1.13515 0.00001 -0.00007 0.00020 0.00012 1.13527 D44 -0.96580 0.00000 -0.00005 0.00015 0.00010 -0.96570 D45 -0.95725 -0.00000 0.00018 -0.00020 -0.00002 -0.95726 D46 -3.04186 0.00001 0.00006 -0.00005 0.00001 -3.04185 D47 1.14038 0.00000 0.00008 -0.00009 -0.00001 1.14037 D48 -3.09275 0.00001 0.00039 -0.00014 0.00025 -3.09250 D49 0.05348 0.00001 0.00028 0.00016 0.00044 0.05392 D50 1.13006 -0.00001 0.00054 -0.00035 0.00018 1.13024 D51 -2.00690 -0.00000 0.00042 -0.00005 0.00037 -2.00653 D52 -0.98298 -0.00000 0.00054 -0.00020 0.00034 -0.98264 D53 2.16324 -0.00000 0.00043 0.00010 0.00053 2.16377 D54 1.12641 0.00000 0.00016 -0.00018 -0.00002 1.12639 D55 -0.97584 0.00000 0.00009 -0.00018 -0.00009 -0.97593 D56 -3.06514 0.00000 0.00020 -0.00023 -0.00003 -3.06517 D57 -1.06830 -0.00000 0.00022 -0.00023 -0.00001 -1.06831 D58 3.11264 -0.00000 0.00016 -0.00023 -0.00007 3.11257 D59 1.02334 -0.00000 0.00026 -0.00028 -0.00002 1.02332 D60 -3.11718 -0.00000 0.00015 -0.00023 -0.00009 -3.11727 D61 1.06376 -0.00000 0.00008 -0.00023 -0.00015 1.06360 D62 -1.02554 -0.00000 0.00019 -0.00029 -0.00010 -1.02564 D63 1.92343 0.00000 -0.00031 0.00029 -0.00002 1.92342 D64 -1.24570 -0.00000 -0.00041 0.00014 -0.00027 -1.24598 D65 -2.18098 0.00001 -0.00030 0.00028 -0.00001 -2.18100 D66 0.93306 0.00000 -0.00040 0.00013 -0.00027 0.93279 D67 -0.11471 0.00000 -0.00022 0.00021 -0.00001 -0.11471 D68 2.99934 -0.00000 -0.00032 0.00006 -0.00026 2.99908 D69 -0.00108 0.00000 0.00001 0.00011 0.00012 -0.00096 D70 3.14127 0.00000 -0.00004 0.00022 0.00018 3.14146 D71 3.13606 -0.00000 0.00012 -0.00018 -0.00006 3.13600 D72 -0.00477 0.00000 0.00007 -0.00007 0.00000 -0.00476 D73 3.14109 -0.00000 0.00008 -0.00020 -0.00012 3.14097 D74 0.00796 -0.00000 0.00007 -0.00018 -0.00011 0.00784 D75 0.00383 0.00000 -0.00003 0.00008 0.00005 0.00389 D76 -3.12930 0.00000 -0.00004 0.00010 0.00006 -3.12924 D77 -3.13867 0.00000 -0.00011 0.00014 0.00003 -3.13864 D78 0.00293 0.00000 -0.00007 0.00012 0.00005 0.00298 D79 0.00217 -0.00000 -0.00006 0.00003 -0.00003 0.00214 D80 -3.13941 -0.00000 -0.00002 0.00001 -0.00001 -3.13942 D81 -0.00045 -0.00000 -0.00003 -0.00005 -0.00008 -0.00053 D82 -3.14090 0.00000 0.00005 -0.00004 0.00001 -3.14089 D83 3.13251 -0.00000 -0.00002 -0.00007 -0.00009 3.13242 D84 -0.00794 -0.00000 0.00006 -0.00007 -0.00000 -0.00794 D85 0.00179 0.00000 0.00012 -0.00012 0.00000 0.00179 D86 -3.13488 -0.00000 -0.00010 -0.00013 -0.00024 -3.13512 D87 3.13901 0.00000 0.00007 0.00006 0.00013 3.13914 D88 0.00234 -0.00000 -0.00015 0.00004 -0.00012 0.00222 D89 -3.04353 -0.00001 -0.00132 -0.00044 -0.00176 -3.04529 D90 0.09856 -0.00001 -0.00138 -0.00046 -0.00185 0.09672 D91 0.10261 -0.00001 -0.00127 -0.00062 -0.00189 0.10072 D92 -3.03848 -0.00001 -0.00133 -0.00064 -0.00197 -3.04046 D93 -3.14154 -0.00000 -0.00007 0.00004 -0.00003 -3.14156 D94 0.00156 -0.00000 -0.00000 0.00001 0.00000 0.00157 D95 0.00004 -0.00000 -0.00010 0.00006 -0.00005 -0.00000 D96 -3.14004 -0.00000 -0.00004 0.00002 -0.00001 -3.14005 D97 3.14073 0.00000 0.00011 -0.00003 0.00008 3.14081 D98 -0.00239 0.00000 0.00004 0.00000 0.00005 -0.00234 D99 -0.00199 -0.00000 0.00003 -0.00004 -0.00000 -0.00200 D100 3.13808 -0.00000 -0.00003 -0.00000 -0.00004 3.13804 D101 -3.13649 -0.00000 -0.00012 -0.00003 -0.00016 -3.13664 D102 0.01255 -0.00000 -0.00025 -0.00006 -0.00031 0.01224 D103 0.00461 -0.00000 -0.00006 -0.00001 -0.00007 0.00454 D104 -3.12954 -0.00000 -0.00018 -0.00004 -0.00022 -3.12976 D105 3.13746 0.00000 0.00011 0.00001 0.00013 3.13759 D106 -0.00218 0.00000 0.00010 0.00003 0.00013 -0.00205 D107 -0.00365 0.00000 0.00005 -0.00001 0.00004 -0.00360 D108 3.13990 0.00000 0.00004 0.00001 0.00005 3.13995 D109 -0.00242 0.00000 0.00004 0.00000 0.00004 -0.00239 D110 -3.14043 0.00000 -0.00002 0.00001 -0.00001 -3.14044 D111 3.13185 0.00000 0.00016 0.00003 0.00018 3.13203 D112 -0.00617 0.00000 0.00010 0.00004 0.00014 -0.00603 D113 0.00051 0.00000 -0.00002 0.00004 0.00002 0.00053 D114 -3.13978 -0.00000 -0.00002 -0.00001 -0.00003 -3.13980 D115 3.14011 0.00000 -0.00000 0.00002 0.00002 3.14014 D116 -0.00017 -0.00000 -0.00000 -0.00002 -0.00003 -0.00020 D117 -0.00080 0.00000 0.00000 0.00003 0.00003 -0.00077 D118 -3.14097 0.00000 -0.00002 0.00005 0.00003 -3.14094 D119 3.13723 0.00000 0.00006 0.00002 0.00008 3.13730 D120 -0.00294 0.00000 0.00003 0.00004 0.00008 -0.00287 D121 0.00175 -0.00000 -0.00001 -0.00005 -0.00006 0.00169 D122 -3.14127 -0.00000 0.00001 -0.00007 -0.00006 -3.14133 D123 -3.14114 -0.00000 -0.00001 -0.00000 -0.00001 -3.14116 D124 -0.00098 -0.00000 0.00001 -0.00003 -0.00001 -0.00099 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.008722 0.000006 NO RMS Displacement 0.001460 0.000004 NO Predicted change in Energy=-1.342859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749851 -1.696951 2.573011 2 9 0 -3.565903 -1.111684 1.738110 3 9 0 -6.997938 -1.097966 -1.436900 4 8 0 -0.861309 0.279812 -1.254841 5 7 0 -2.128376 2.035007 0.723729 6 7 0 1.548803 -1.023763 0.235802 7 7 0 -1.826167 2.733736 -0.390484 8 7 0 -3.507367 3.733809 0.727134 9 7 0 8.645367 0.941146 -1.675165 10 6 0 -1.552458 -0.211945 -0.135926 11 6 0 -0.885453 -1.563736 0.265752 12 6 0 -1.428256 0.803418 1.023011 13 6 0 -3.028195 -0.454860 -0.474382 14 6 0 -0.802769 -2.516646 -0.927871 15 6 0 0.478038 -1.383137 0.875690 16 6 0 -3.962469 -0.889065 0.466306 17 6 0 -3.504517 -0.251087 -1.770933 18 6 0 2.649466 -0.968017 1.060145 19 6 0 -5.297497 -1.112266 0.175002 20 6 0 -4.835920 -0.461899 -2.114638 21 6 0 -3.132572 2.641620 1.373386 22 6 0 2.401800 -1.301067 2.368788 23 6 0 -5.711542 -0.889372 -1.129432 24 6 0 3.944637 -0.567414 0.492921 25 6 0 -2.682955 3.740584 -0.344983 26 6 0 5.124460 -0.600171 1.250852 27 6 0 4.010643 -0.139376 -0.840761 28 6 0 6.333779 -0.213012 0.699226 29 6 0 5.215138 0.249384 -1.403958 30 6 0 6.385919 0.215593 -0.634954 31 6 0 7.631584 0.615262 -1.208679 32 1 0 -1.528838 -2.008398 1.031330 33 1 0 -0.370272 1.033596 1.173107 34 1 0 -1.843624 0.405253 1.948745 35 1 0 -0.145577 -2.104792 -1.695141 36 1 0 -1.793271 -2.678172 -1.360831 37 1 0 -0.404726 -3.483144 -0.608246 38 1 0 -1.059391 1.233911 -1.318675 39 1 0 -2.796360 0.075209 -2.524251 40 1 0 -5.986214 -1.447862 0.941073 41 1 0 -5.193474 -0.300717 -3.125322 42 1 0 -3.545770 2.263430 2.298180 43 1 0 3.084566 -1.330706 3.205945 44 1 0 -2.703932 4.502527 -1.112118 45 1 0 5.105106 -0.937359 2.281889 46 1 0 3.099047 -0.115485 -1.427156 47 1 0 7.240738 -0.243023 1.293503 48 1 0 5.255766 0.580612 -2.436217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434561 0.000000 3 F 8.744507 4.675440 0.000000 4 O 4.599552 4.267182 6.292029 0.000000 5 N 5.062761 3.605151 6.180329 2.932730 0.000000 6 N 2.560087 5.331498 8.709203 3.119290 4.807889 7 N 5.920233 4.727034 6.521054 2.774853 1.349453 8 N 7.143131 4.950182 6.341386 4.781208 2.188048 9 N 9.345893 12.844441 15.777444 9.538917 11.091653 10 C 3.852819 2.894045 5.668405 1.404095 2.473759 11 C 2.831150 3.091439 6.362267 2.389865 3.834782 12 C 3.660395 2.957789 6.378697 2.405037 1.447947 13 C 5.010292 2.369740 4.135080 2.417489 2.905956 14 C 3.916466 4.088554 6.375883 2.816116 5.020215 15 C 1.747358 4.143780 7.830684 3.016358 4.301186 16 C 5.224638 1.350670 3.588858 3.734409 3.461265 17 C 6.249802 3.613554 3.610093 2.744950 3.652851 18 C 2.535477 6.253885 9.966169 4.386545 5.653239 19 C 6.531671 2.332751 2.343060 4.864370 4.499973 20 C 7.395961 4.108385 2.353345 4.133632 4.649909 21 C 5.944367 3.795799 6.068217 4.200518 1.341060 22 C 1.710955 6.003924 10.142958 5.126183 5.861579 23 C 7.490652 3.588312 1.338978 4.990739 4.982496 24 C 3.976089 7.632492 11.124102 5.183588 6.611154 25 C 7.061560 5.353819 6.574415 4.015368 2.087749 26 C 4.699811 8.719029 12.426759 6.548458 7.734705 27 C 4.971181 8.062257 11.066306 4.907453 6.697994 28 C 6.073993 9.994528 13.530737 7.471984 8.755699 29 C 6.288345 9.425061 12.287216 6.078353 7.851287 30 C 6.761222 10.316581 13.472052 7.273975 8.811896 31 C 8.185704 11.706819 14.731264 8.499641 10.050209 32 H 2.768791 2.335223 6.068945 3.302737 4.099169 33 H 3.266542 3.890181 7.435163 2.589255 2.072606 34 H 3.396334 2.304715 6.347378 3.353154 2.058603 35 H 4.380097 4.946928 6.930746 2.528334 5.188484 36 H 4.785956 3.898658 5.439798 3.103136 5.164469 37 H 3.826738 4.595894 7.060183 3.845307 5.932547 38 H 5.196973 4.596558 6.381063 0.976533 2.440471 39 H 6.457417 4.490949 4.495768 2.323292 3.851802 40 H 6.935405 2.570251 2.607829 5.837083 5.201973 41 H 8.351262 5.192266 2.596626 4.754299 5.446616 42 H 5.849146 3.421327 6.096496 4.874939 2.130746 43 H 2.446556 6.814048 11.102570 6.169467 6.683128 44 H 7.996394 6.355010 7.064665 4.609441 3.128938 45 H 4.430573 8.689792 12.662498 7.041880 7.974089 46 H 4.901132 7.445326 10.144677 3.983764 6.047882 47 H 6.773673 10.850609 14.523289 8.509441 9.658901 48 H 7.112167 9.905085 12.408446 6.237367 8.162480 6 7 8 9 10 6 N 0.000000 7 N 5.089348 0.000000 8 N 6.959940 2.252921 0.000000 9 N 7.607489 10.701253 12.698778 0.000000 10 C 3.227236 2.969302 4.487262 10.377597 0.000000 11 C 2.493605 4.447905 5.928852 10.043810 1.559994 12 C 3.580666 2.425372 3.605196 10.429622 1.545808 13 C 4.666575 3.408673 4.383856 11.817900 1.533414 14 C 3.018729 5.376118 7.008715 10.088709 2.549678 15 C 1.298130 4.884793 6.487578 8.866477 2.553032 16 C 5.517734 4.292151 4.652538 12.918711 2.574748 17 C 5.491817 3.692109 4.703163 12.208615 2.546628 18 C 1.376265 5.986534 7.754009 6.861316 4.433779 19 C 6.847142 5.211683 5.195562 14.214186 3.864268 20 C 6.826782 4.716291 5.238768 13.561223 3.841731 21 C 6.053462 2.196911 1.323250 12.284345 3.594108 22 C 2.313899 6.462888 7.934939 7.769375 4.805824 23 C 7.388811 5.363683 5.447846 14.483420 4.329427 24 C 2.452425 6.706726 8.607423 5.391958 5.544354 25 C 6.398757 1.322838 1.352456 11.744664 4.116335 26 C 3.741000 7.881633 9.672957 4.830530 6.830454 27 C 2.828743 6.521186 8.601182 4.831607 5.608043 28 C 4.875251 8.743884 10.603128 3.509024 7.930335 29 C 4.213281 7.535192 9.631452 3.509780 6.900804 30 C 5.068719 8.592972 10.588213 2.591056 7.965529 31 C 6.463215 9.726583 11.728126 1.162569 9.283410 32 H 3.327798 4.959616 6.081122 10.933406 2.142496 33 H 2.965488 2.730370 4.163100 9.455314 2.159284 34 H 4.060150 3.300626 3.916588 11.110303 2.193528 35 H 2.787130 5.285629 7.159491 9.303700 2.827249 36 H 4.056570 5.498309 6.957818 11.052757 2.764174 37 H 3.252267 6.381027 7.968314 10.129997 3.498731 38 H 3.783672 1.923268 4.053075 9.715716 1.931970 39 H 5.263656 3.544291 4.945947 11.505821 2.708107 40 H 7.579825 6.046884 5.748058 15.054409 4.727114 41 H 7.568239 5.293959 5.827673 13.969921 4.711832 42 H 6.404195 3.226010 2.152133 12.890296 4.003205 43 H 3.357757 7.319105 8.674526 7.740094 5.824236 44 H 7.102290 2.102343 2.149252 11.908276 4.950261 45 H 4.103807 8.286197 9.920271 5.632096 7.120058 46 H 2.448195 5.783639 7.943724 5.651517 4.828362 47 H 5.841781 9.690494 11.474220 3.491165 8.908677 48 H 4.843066 7.679502 9.835749 3.492646 7.229897 11 12 13 14 15 11 C 0.000000 12 C 2.543913 0.000000 13 C 2.523638 2.526906 0.000000 14 C 1.529579 3.901282 3.067432 0.000000 15 C 1.504576 2.904597 3.870151 2.485587 0.000000 16 C 3.156490 3.097846 1.395097 3.817912 4.486625 17 C 3.568001 3.637164 1.396227 3.625321 4.913949 18 C 3.671728 4.446029 5.903722 4.274153 2.218433 19 C 4.436011 4.399999 2.450227 4.836444 5.824186 20 C 4.741992 4.801879 2.440975 4.679391 6.166757 21 C 4.895040 2.531095 3.607399 6.109949 5.429814 22 C 3.911239 4.572669 6.187450 4.755508 2.436583 23 C 5.068771 5.083806 2.796111 5.175393 6.524969 24 C 4.937006 5.570292 7.040507 5.325038 3.581790 25 C 5.633811 3.474568 4.211613 6.559557 6.142837 26 C 6.165868 6.705226 8.334466 6.599375 4.726840 27 C 5.217751 5.826159 7.055424 5.369166 4.119762 28 C 7.357286 7.834996 9.438348 7.673623 5.974113 29 C 6.579707 7.094492 8.325420 6.640240 5.504729 30 C 7.539903 8.009727 9.439324 7.695984 6.304050 31 C 8.914140 9.332553 10.738493 9.001445 7.714364 32 H 1.094430 2.813626 2.632246 2.150340 2.107778 33 H 2.799078 1.093088 3.463276 4.147938 2.578506 34 H 2.761788 1.089977 2.830998 4.230342 3.120882 35 H 2.164547 4.182260 3.538646 1.090976 2.742053 36 H 2.170685 4.235257 2.693315 1.092995 3.440637 37 H 2.163122 4.699279 4.008867 1.093031 2.718706 38 H 3.219859 2.409332 2.727813 3.779584 3.745380 39 H 3.757901 3.871054 2.129949 3.638756 4.940451 40 H 5.146576 5.084285 3.426287 5.612785 6.464907 41 H 5.626157 5.710048 3.426321 5.386782 7.024655 42 H 5.084806 2.870811 3.917153 6.385968 5.613552 43 H 4.945714 5.448418 7.188725 5.797091 3.496688 44 H 6.481121 4.457525 5.008746 7.274418 6.979782 45 H 6.351689 6.877493 8.601188 6.906497 4.856529 46 H 4.565042 5.229166 6.210157 4.608582 3.712106 47 H 8.296718 8.736112 10.422153 8.648807 6.870846 48 H 7.043681 7.529413 8.575839 6.969503 6.136100 16 17 18 19 20 16 C 0.000000 17 C 2.371070 0.000000 18 C 6.639018 6.811791 0.000000 19 C 1.384549 2.782637 7.997406 0.000000 20 C 2.758017 1.391118 8.146558 2.424558 0.000000 21 C 3.738616 4.288687 6.823457 4.496074 4.969862 22 C 6.655307 7.288644 1.372883 8.007966 8.555110 23 C 2.367622 2.385349 8.643314 1.386601 1.385669 24 C 7.913690 7.791983 1.469590 9.263637 9.160168 25 C 4.871242 4.317608 7.251209 5.536820 5.042599 26 C 9.125308 9.149442 2.509437 10.489846 10.514505 27 C 8.114245 7.573330 2.480502 9.413807 8.943627 28 C 10.321047 10.143727 3.778155 11.677759 11.521369 29 C 9.435170 8.741712 3.759859 10.717402 10.101226 30 C 10.465285 9.966392 4.270290 11.786495 11.339230 31 C 11.810615 11.183891 5.698757 13.117166 12.546700 32 H 2.737648 3.852808 4.305978 3.967258 4.819291 33 H 4.135223 4.487903 3.624643 5.466122 5.743499 34 H 2.891779 4.126179 4.781562 4.168725 5.120241 35 H 4.551759 3.837244 4.086089 5.569993 4.987423 36 H 3.353320 2.997881 5.340755 4.134059 3.838985 37 H 4.532267 4.626742 4.293888 5.493064 5.570693 38 H 4.015102 2.896272 4.925738 5.069236 4.215625 39 H 3.351576 1.084178 6.602517 3.866749 2.148505 40 H 2.152487 3.866015 8.649820 1.083430 3.410670 41 H 3.842046 2.165504 8.914882 3.400231 1.084116 42 H 3.669826 4.783532 7.096191 4.355658 5.344611 43 H 7.573729 8.327719 2.219305 8.915902 9.581103 44 H 5.757134 4.865369 7.956409 6.317370 5.495083 45 H 9.247680 9.540542 2.742949 10.615259 10.880235 46 H 7.351778 6.613897 2.667508 8.605954 7.972223 47 H 11.252265 11.173689 4.654014 12.618001 12.550259 48 H 9.775502 8.824788 4.627699 11.002530 10.150487 21 22 23 24 25 21 C 0.000000 22 C 6.867669 0.000000 23 C 5.038163 8.844962 0.000000 24 C 7.820486 2.537216 9.796809 0.000000 25 C 2.088701 7.657515 5.587861 7.948956 0.000000 26 C 8.871460 3.025542 11.098122 1.402681 9.074391 27 C 7.978841 3.773473 9.755342 1.402241 7.752686 28 C 9.910359 4.408146 12.202098 2.424080 9.900646 29 C 9.117056 4.955036 10.989289 2.424765 8.699988 30 C 10.026002 5.214971 12.157879 2.800904 9.734173 31 C 11.253454 6.619760 13.427926 4.229390 10.812184 32 H 4.930682 4.211773 4.839021 5.685530 6.023041 33 H 3.202522 3.816372 6.126063 4.652347 3.870515 34 H 2.644572 4.594735 5.109992 6.047270 4.134017 35 H 6.392685 4.863191 5.725141 4.886819 6.513804 36 H 6.129425 5.779714 4.313490 6.388684 6.559262 37 H 6.991476 4.636893 5.929720 5.350795 7.579042 38 H 3.677896 5.657150 5.117289 5.618447 3.141250 39 H 4.678790 7.270270 3.372569 7.413321 4.265800 40 H 5.005400 8.509918 2.162024 9.979871 6.283744 41 H 5.756999 9.427308 2.144409 9.831982 5.510455 42 H 1.081205 6.934279 5.136073 8.208461 3.148451 43 H 7.602004 1.080685 9.816404 2.946665 8.461169 44 H 3.134396 8.477435 6.174025 8.513748 1.081431 45 H 9.027392 2.729047 11.341926 2.164244 9.457141 46 H 7.367343 4.037443 8.849521 2.146150 7.033628 47 H 10.767223 5.068630 13.192798 3.407410 10.818200 48 H 9.440607 5.896940 11.142279 3.408353 8.796703 26 27 28 29 30 26 C 0.000000 27 C 2.414077 0.000000 28 C 1.384427 2.788179 0.000000 29 C 2.788904 1.385328 2.426633 0.000000 30 C 2.411020 2.410456 1.402304 1.401156 0.000000 31 C 3.716483 3.716995 2.451619 2.451777 1.428487 32 H 6.804238 6.138714 8.071831 7.517275 8.388446 33 H 5.733003 4.962252 6.835415 6.201054 7.041615 34 H 7.074752 6.507719 8.295388 7.816076 8.627680 35 H 6.222222 4.676216 7.161975 5.862099 7.012035 36 H 7.680753 6.356208 8.738981 7.595409 8.706315 37 H 6.506894 5.543494 7.603334 6.793216 7.732673 38 H 6.943079 5.274426 7.799005 6.351873 7.545668 39 H 8.800393 7.015374 9.686759 8.091322 9.375682 40 H 11.147269 10.238370 12.384085 11.569361 12.582552 41 H 11.211615 9.484778 12.145469 10.564322 11.855414 42 H 9.190756 8.527943 10.309942 9.721920 10.556295 43 H 2.918430 4.318879 4.253265 5.318574 5.295515 44 H 9.638717 8.167399 10.353622 8.993668 10.061356 45 H 1.084945 3.403758 2.130525 3.873750 3.387883 46 H 3.392484 1.084176 3.872273 2.147442 3.397164 47 H 2.146627 3.872898 1.084731 3.409079 2.158701 48 H 3.873754 2.148068 3.409245 1.084860 2.157553 31 32 33 34 35 31 C 0.000000 32 H 9.788491 0.000000 33 H 8.359283 3.258236 0.000000 34 H 9.989644 2.601240 1.779661 0.000000 35 H 8.253458 3.058815 4.257561 4.739367 0.000000 36 H 9.984876 2.498190 4.714127 4.523642 1.776351 37 H 9.041002 2.475219 4.855445 4.871166 1.774360 38 H 8.713660 4.031807 2.593066 3.460886 3.481913 39 H 10.524466 4.311633 4.524916 4.585229 3.530790 40 H 13.939954 4.493389 6.144125 4.648708 6.441601 41 H 12.999793 5.798576 6.596981 6.120951 5.548095 42 H 11.829952 4.890955 3.586372 2.544057 6.825635 43 H 6.629560 5.145067 4.653844 5.374120 5.920615 44 H 11.042782 6.954664 4.764630 5.186199 7.109272 45 H 4.580151 6.835220 5.924005 7.085086 6.689495 46 H 4.596260 5.571768 4.485302 6.008151 3.815330 47 H 2.674010 8.949343 7.718272 9.131004 8.182654 48 H 2.674426 8.047217 6.699607 8.346256 6.077425 36 37 38 39 40 36 H 0.000000 37 H 1.772687 0.000000 38 H 3.980546 4.814966 0.000000 39 H 3.152910 4.696048 2.411029 0.000000 40 H 4.938947 6.139688 6.047475 4.950089 0.000000 41 H 4.508559 6.276593 4.765468 2.499752 4.298832 42 H 6.393672 7.164955 4.508174 5.348436 4.644480 43 H 6.816480 5.599660 6.649950 8.330488 9.349996 44 H 7.242485 8.325333 3.664837 4.647989 7.099021 45 H 7.992962 6.722510 7.461870 9.303625 11.183728 46 H 5.523273 4.928302 4.373242 5.999651 9.482917 47 H 9.725675 8.518693 8.825925 10.743363 13.286387 48 H 7.839965 7.203940 6.446465 8.068452 11.912301 41 42 43 44 45 41 H 0.000000 42 H 6.221266 0.000000 43 H 10.472429 7.596263 0.000000 44 H 5.772518 4.165619 9.283264 0.000000 45 H 11.649206 9.224044 2.256365 10.104094 0.000000 46 H 8.466639 7.980662 4.789844 7.422927 4.296134 47 H 13.196172 11.119372 4.702579 11.278462 2.453555 48 H 10.508959 10.134764 6.340445 8.971703 4.958574 46 47 48 46 H 0.000000 47 H 4.957001 0.000000 48 H 2.480764 4.304567 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758579 0.0625045 0.0596607 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1654785354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000012 -0.000008 -0.000108 Rot= 1.000000 -0.000031 -0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1524 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3023 263. Error on total polarization charges = 0.00971 SCF Done: E(RPBE1PBE) = -1793.74924282 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008781 -0.000000092 0.000011712 2 9 0.000002836 -0.000006165 0.000009739 3 9 -0.000004400 0.000002551 -0.000002033 4 8 -0.000040154 0.000015518 0.000008137 5 7 -0.000013560 0.000003662 0.000002364 6 7 -0.000022465 0.000007866 0.000018009 7 7 -0.000000961 0.000003803 0.000006583 8 7 -0.000007588 -0.000021842 0.000000111 9 7 -0.000004111 -0.000017283 0.000001167 10 6 0.000008954 0.000004822 -0.000010037 11 6 0.000005411 0.000014790 -0.000000698 12 6 -0.000006348 -0.000005384 -0.000014792 13 6 0.000002715 -0.000006902 0.000027469 14 6 -0.000000991 0.000004467 0.000007267 15 6 0.000007848 -0.000005372 -0.000040126 16 6 0.000020779 0.000007551 -0.000027121 17 6 -0.000004811 0.000003281 -0.000006139 18 6 0.000026700 0.000006538 0.000007756 19 6 -0.000025171 -0.000000216 -0.000020427 20 6 0.000010367 0.000003374 -0.000002672 21 6 0.000009224 0.000006507 0.000019786 22 6 -0.000009171 -0.000011939 -0.000013431 23 6 0.000001851 -0.000007174 0.000024441 24 6 -0.000006581 -0.000007074 -0.000007397 25 6 0.000026420 0.000002820 -0.000010521 26 6 -0.000013263 0.000007088 -0.000011407 27 6 0.000001975 -0.000010407 0.000022027 28 6 -0.000000884 0.000001670 -0.000020518 29 6 0.000006303 0.000000990 -0.000000000 30 6 -0.000001130 -0.000017590 0.000009767 31 6 0.000010889 0.000040769 -0.000008258 32 1 -0.000008371 -0.000003404 0.000002477 33 1 0.000001839 0.000003369 -0.000001492 34 1 0.000005968 -0.000004410 0.000003003 35 1 -0.000000974 0.000001840 -0.000001335 36 1 -0.000003422 -0.000003045 -0.000006369 37 1 0.000004400 -0.000003349 -0.000006085 38 1 0.000015479 -0.000012698 0.000011862 39 1 -0.000001017 0.000005263 0.000002298 40 1 0.000004737 0.000000164 0.000000579 41 1 0.000000153 0.000003271 0.000004266 42 1 -0.000001074 -0.000008316 0.000006045 43 1 -0.000001352 -0.000006398 -0.000001898 44 1 -0.000003517 0.000003554 0.000005983 45 1 0.000001786 0.000000547 0.000003357 46 1 -0.000005752 0.000002618 -0.000002259 47 1 -0.000000644 -0.000001246 -0.000004089 48 1 0.000002294 0.000001611 0.000002897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040769 RMS 0.000011297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030074 RMS 0.000006633 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= -1.29D-07 DEPred=-1.34D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 4.98D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00362 0.00459 0.00684 0.00712 Eigenvalues --- 0.00920 0.01014 0.01283 0.01501 0.01640 Eigenvalues --- 0.01702 0.01787 0.01893 0.01985 0.02060 Eigenvalues --- 0.02067 0.02121 0.02142 0.02150 0.02172 Eigenvalues --- 0.02178 0.02181 0.02182 0.02195 0.02212 Eigenvalues --- 0.02216 0.02238 0.02248 0.02270 0.02280 Eigenvalues --- 0.02287 0.02403 0.02502 0.02524 0.02600 Eigenvalues --- 0.02880 0.03760 0.03903 0.04910 0.04930 Eigenvalues --- 0.05412 0.05627 0.05705 0.05845 0.05895 Eigenvalues --- 0.06769 0.07978 0.08469 0.09353 0.12750 Eigenvalues --- 0.14604 0.15765 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16014 0.16067 0.16145 0.16344 0.16895 Eigenvalues --- 0.17794 0.18966 0.19654 0.21982 0.22303 Eigenvalues --- 0.22666 0.22913 0.23503 0.23762 0.24065 Eigenvalues --- 0.24329 0.24740 0.24859 0.24941 0.24991 Eigenvalues --- 0.25014 0.25213 0.25451 0.25826 0.26076 Eigenvalues --- 0.27328 0.27830 0.29006 0.29427 0.30279 Eigenvalues --- 0.31907 0.33021 0.33371 0.34409 0.34445 Eigenvalues --- 0.34491 0.34628 0.34642 0.34841 0.35039 Eigenvalues --- 0.35399 0.35406 0.35426 0.35480 0.35487 Eigenvalues --- 0.35551 0.35629 0.35829 0.35889 0.36005 Eigenvalues --- 0.36497 0.41323 0.41693 0.42277 0.42414 Eigenvalues --- 0.42873 0.43142 0.45006 0.45407 0.46402 Eigenvalues --- 0.46775 0.46944 0.47462 0.47624 0.47722 Eigenvalues --- 0.48242 0.48501 0.48873 0.50416 0.52461 Eigenvalues --- 0.53285 0.53895 0.55631 0.57004 0.61270 Eigenvalues --- 0.62990 0.65749 1.26940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.86897707D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32754 0.28571 -0.57555 -0.16655 0.02300 RFO-DIIS coefs: 0.07258 0.03236 0.00419 -0.00614 0.00286 Iteration 1 RMS(Cart)= 0.00089912 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30203 0.00001 0.00013 0.00002 0.00015 3.30218 R2 3.23324 -0.00001 -0.00019 0.00013 -0.00005 3.23319 R3 2.55240 0.00001 -0.00006 0.00009 0.00003 2.55243 R4 2.53030 0.00000 0.00007 -0.00010 -0.00003 2.53027 R5 2.65335 -0.00003 0.00003 -0.00010 -0.00007 2.65328 R6 1.84538 -0.00002 -0.00001 -0.00002 -0.00003 1.84535 R7 2.55010 0.00000 -0.00011 0.00008 -0.00003 2.55007 R8 2.73622 -0.00001 0.00006 -0.00009 -0.00003 2.73620 R9 2.53424 -0.00001 0.00002 0.00001 0.00002 2.53426 R10 2.45311 -0.00002 0.00010 -0.00012 -0.00003 2.45309 R11 2.60076 0.00001 0.00010 -0.00005 0.00006 2.60082 R12 2.49980 -0.00001 -0.00000 -0.00001 -0.00002 2.49978 R13 2.50058 -0.00000 0.00009 -0.00009 0.00000 2.50058 R14 2.55577 0.00001 0.00010 -0.00005 0.00005 2.55582 R15 2.19694 -0.00001 0.00007 -0.00005 0.00002 2.19695 R16 2.94796 -0.00001 -0.00005 0.00011 0.00006 2.94802 R17 2.92115 -0.00002 0.00007 -0.00010 -0.00003 2.92112 R18 2.89773 -0.00001 0.00005 -0.00005 -0.00001 2.89773 R19 2.89049 -0.00000 -0.00004 0.00002 -0.00002 2.89047 R20 2.84324 -0.00000 -0.00002 0.00001 -0.00001 2.84322 R21 2.06817 0.00001 -0.00007 0.00006 -0.00001 2.06817 R22 2.06564 0.00000 -0.00001 0.00001 -0.00000 2.06564 R23 2.05976 0.00000 -0.00006 0.00004 -0.00002 2.05974 R24 2.63635 -0.00002 -0.00001 -0.00004 -0.00005 2.63630 R25 2.63849 0.00000 0.00010 -0.00005 0.00005 2.63854 R26 2.06165 -0.00000 0.00005 -0.00004 0.00001 2.06165 R27 2.06546 0.00001 -0.00004 0.00003 -0.00001 2.06546 R28 2.06553 0.00000 -0.00001 0.00002 0.00000 2.06553 R29 2.61642 0.00002 0.00001 0.00000 0.00001 2.61643 R30 2.62883 -0.00001 -0.00004 -0.00000 -0.00004 2.62879 R31 2.04880 -0.00000 -0.00001 0.00001 -0.00000 2.04880 R32 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Maximum Force 0.000030 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005783 0.000006 NO RMS Displacement 0.000899 0.000004 NO Predicted change in Energy=-7.783071D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749879 -1.697130 2.572957 2 9 0 -3.566225 -1.112214 1.737859 3 9 0 -6.997815 -1.098326 -1.437622 4 8 0 -0.861470 0.280157 -1.254620 5 7 0 -2.128474 2.034959 0.724118 6 7 0 1.548726 -1.023605 0.235762 7 7 0 -1.826043 2.733863 -0.389904 8 7 0 -3.506938 3.734198 0.727975 9 7 0 8.645394 0.940233 -1.675770 10 6 0 -1.552584 -0.211824 -0.135831 11 6 0 -0.885515 -1.563661 0.265712 12 6 0 -1.428477 0.803293 1.023308 13 6 0 -3.028282 -0.454802 -0.474392 14 6 0 -0.802758 -2.516480 -0.927966 15 6 0 0.477990 -1.383091 0.875609 16 6 0 -3.962624 -0.889352 0.466028 17 6 0 -3.504495 -0.250811 -1.770979 18 6 0 2.649441 -0.967962 1.060092 19 6 0 -5.297587 -1.112710 0.174515 20 6 0 -4.835803 -0.461741 -2.114900 21 6 0 -3.132395 2.641796 1.374017 22 6 0 2.401792 -1.301245 2.368670 23 6 0 -5.711514 -0.889598 -1.129912 24 6 0 3.944594 -0.567337 0.492863 25 6 0 -2.682508 3.740964 -0.344164 26 6 0 5.124184 -0.598540 1.251234 27 6 0 4.010839 -0.140881 -0.841315 28 6 0 6.333512 -0.211492 0.699512 29 6 0 5.215319 0.247774 -1.404615 30 6 0 6.385865 0.215482 -0.635177 31 6 0 7.631518 0.615068 -1.208963 32 1 0 -1.528923 -2.008378 1.031234 33 1 0 -0.370507 1.033413 1.173588 34 1 0 -1.843973 0.404959 1.948901 35 1 0 -0.145664 -2.104511 -1.695265 36 1 0 -1.793250 -2.678164 -1.360882 37 1 0 -0.404538 -3.482925 -0.608399 38 1 0 -1.059292 1.234316 -1.318102 39 1 0 -2.796309 0.075769 -2.524144 40 1 0 -5.986341 -1.448575 0.940435 41 1 0 -5.193255 -0.300388 -3.125595 42 1 0 -3.545689 2.263386 2.298676 43 1 0 3.084587 -1.331163 3.205792 44 1 0 -2.703286 4.503066 -1.111145 45 1 0 5.104673 -0.934299 2.282723 46 1 0 3.099413 -0.118144 -1.428019 47 1 0 7.240277 -0.240285 1.294133 48 1 0 5.256129 0.577752 -2.437259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434892 0.000000 3 F 8.744716 4.675433 0.000000 4 O 4.599614 4.267238 6.291933 0.000000 5 N 5.062767 3.605481 6.180701 2.932582 0.000000 6 N 2.560131 5.331685 8.709142 3.119307 4.807817 7 N 5.920103 4.727358 6.521549 2.774673 1.349436 8 N 7.143092 4.950867 6.342658 4.781169 2.188056 9 N 9.345936 12.844806 15.777275 9.539053 11.092075 10 C 3.852921 2.894160 5.668429 1.404056 2.473701 11 C 2.831202 3.091476 6.362239 2.389906 3.834729 12 C 3.660432 2.957992 6.378860 2.405020 1.447934 13 C 5.010411 2.369732 4.135108 2.417435 2.906027 14 C 3.916437 4.088440 6.375707 2.816262 5.020210 15 C 1.747437 4.143975 7.830695 3.016359 4.301125 16 C 5.224877 1.350686 3.588863 3.734372 3.461547 17 C 6.249905 3.613553 3.610082 2.744838 3.652902 18 C 2.535504 6.254173 9.966198 4.386592 5.653219 19 C 6.531915 2.332737 2.343067 4.864323 4.500352 20 C 7.396082 4.108369 2.353347 4.133499 4.650072 21 C 5.944391 3.796469 6.069208 4.200496 1.341073 22 C 1.710928 6.004239 10.143059 5.126201 5.861580 23 C 7.490857 3.588305 1.338963 4.990672 4.982835 24 C 3.976106 7.632778 11.124074 5.183647 6.611171 25 C 7.061426 5.354355 6.575428 4.015258 2.087734 26 C 4.699830 8.719167 12.426689 6.548242 7.733966 27 C 4.971220 8.062725 11.066289 4.907901 6.698958 28 C 6.074033 9.994711 13.530635 7.471821 8.755133 29 C 6.288392 9.425509 12.287135 6.078726 7.852186 30 C 6.761253 10.316888 13.471930 7.274047 8.812046 31 C 8.185727 11.707122 14.731102 8.499712 10.050390 32 H 2.768885 2.335172 6.068955 3.302728 4.099068 33 H 3.266399 3.890338 7.435317 2.589331 2.072575 34 H 3.396512 2.304887 6.347479 3.353123 2.058624 35 H 4.380145 4.946840 6.930423 2.528476 5.188465 36 H 4.785918 3.898440 5.439602 3.103412 5.164603 37 H 3.826587 4.595809 7.060115 3.845410 5.932504 38 H 5.196808 4.596718 6.381345 0.976516 2.440255 39 H 6.457480 4.490962 4.495740 2.323159 3.851706 40 H 6.935673 2.570211 2.607855 5.837043 5.202397 41 H 8.351361 5.192251 2.596612 4.754150 5.446744 42 H 5.849172 3.421931 6.097393 4.874847 2.130706 43 H 2.446482 6.814402 11.102717 6.169521 6.683225 44 H 7.996211 6.355538 7.065773 4.609320 3.128922 45 H 4.430618 8.689821 12.662467 7.041488 7.972713 46 H 4.901154 7.445917 10.144696 3.984634 6.049657 47 H 6.773703 10.850698 14.523153 8.509131 9.657907 48 H 7.112217 9.905631 12.408370 6.237966 8.163953 6 7 8 9 10 6 N 0.000000 7 N 5.089115 0.000000 8 N 6.959791 2.252938 0.000000 9 N 7.607452 10.701475 12.698953 0.000000 10 C 3.227257 2.969244 4.487399 10.377736 0.000000 11 C 2.493609 4.447824 5.928984 10.043758 1.560026 12 C 3.580715 2.425351 3.605194 10.430084 1.545790 13 C 4.666568 3.408827 4.384349 11.817959 1.533410 14 C 3.018678 5.376126 7.008973 10.088392 2.549737 15 C 1.298117 4.884609 6.487533 8.866445 2.553059 16 C 5.517791 4.292468 4.653329 12.918854 2.574795 17 C 5.491745 3.692269 4.703730 12.208500 2.546603 18 C 1.376296 5.986315 7.753813 6.861312 4.433846 19 C 6.847167 5.212132 5.196659 14.214249 3.864319 20 C 6.826676 4.716582 5.239630 13.561012 3.841706 21 C 6.053402 2.196918 1.323251 12.284659 3.594244 22 C 2.313893 6.462695 7.934775 7.769446 4.805877 23 C 7.388782 5.364137 5.448981 14.483338 4.329466 24 C 2.452441 6.706523 8.607195 5.391963 5.544421 25 C 6.398498 1.322829 1.352484 11.744729 4.116390 26 C 3.741092 7.880603 9.671747 4.830537 6.830281 27 C 2.828657 6.522049 8.602086 4.831586 5.608424 28 C 4.875323 8.743014 10.602062 3.509021 7.930215 29 C 4.213211 7.535984 9.632282 3.509764 6.901127 30 C 5.068707 8.592895 10.588064 2.591056 7.965608 31 C 6.463191 9.726542 11.727996 1.162577 9.283485 32 H 3.327833 4.959513 6.081256 10.933385 2.142476 33 H 2.965518 2.730316 4.162932 9.455898 2.159282 34 H 4.060301 3.300625 3.916624 11.110877 2.193499 35 H 2.787145 5.285594 7.159663 9.303416 2.827282 36 H 4.056555 5.498537 6.958335 11.052476 2.764327 37 H 3.252092 6.380978 7.968541 10.129406 3.498776 38 H 3.783445 1.923045 4.053000 9.715726 1.931948 39 H 5.263557 3.544272 4.946249 11.505634 2.708062 40 H 7.579867 6.047369 5.749236 15.054521 4.727166 41 H 7.568096 5.294223 5.828512 13.969587 4.711796 42 H 6.404138 3.225987 2.152182 12.890673 4.003243 43 H 3.357758 7.319000 8.674425 7.740249 5.824321 44 H 7.101962 2.102337 2.149274 11.908196 4.950307 45 H 4.103996 8.284514 9.918263 5.632073 7.119722 46 H 2.447991 5.785477 7.945610 5.651500 4.829037 47 H 5.841875 9.689154 11.472562 3.491175 8.908424 48 H 4.842956 7.680992 9.837337 3.492618 7.230392 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523643 2.526912 0.000000 14 C 1.529569 3.901268 3.067443 0.000000 15 C 1.504569 2.904601 3.870164 2.485512 0.000000 16 C 3.156488 3.097985 1.395069 3.817790 4.486713 17 C 3.568016 3.637173 1.396255 3.625370 4.913926 18 C 3.671759 4.446135 5.903771 4.274103 2.218460 19 C 4.435995 4.400174 2.450239 4.836272 5.824254 20 C 4.741974 4.801930 2.440993 4.679339 6.166719 21 C 4.895168 2.531092 3.607821 6.110168 5.429826 22 C 3.911225 4.572750 6.187502 4.755392 2.436584 23 C 5.068766 5.083960 2.796156 5.175270 6.524999 24 C 4.937024 5.570448 7.040543 5.324966 3.581799 25 C 5.633842 3.474548 4.212003 6.559718 6.142682 26 C 6.165971 6.704808 8.334336 6.599701 4.726916 27 C 5.217672 5.827044 7.055665 5.368584 4.119701 28 C 7.357370 7.834737 9.438243 7.673852 5.974177 29 C 6.579625 7.095310 8.325616 6.639694 5.504672 30 C 7.539889 8.009996 9.439349 7.695820 6.304038 31 C 8.914111 9.332843 10.738508 9.001253 7.714339 32 H 1.094427 2.813476 2.632221 2.150337 2.107820 33 H 2.798976 1.093087 3.463292 4.147905 2.578417 34 H 2.761744 1.089968 2.830924 4.230285 3.120993 35 H 2.164562 4.182293 3.538581 1.090980 2.742040 36 H 2.170693 4.235323 2.693419 1.092992 3.440586 37 H 2.163096 4.699211 4.008931 1.093032 2.718536 38 H 3.219835 2.409207 2.727983 3.779747 3.745186 39 H 3.757946 3.871004 2.129976 3.638926 4.940407 40 H 5.146544 5.084477 3.426285 5.612564 6.464988 41 H 5.626140 5.710084 3.426343 5.386753 7.024593 42 H 5.084855 2.870718 3.917418 6.386080 5.613547 43 H 4.945689 5.448567 7.188806 5.796929 3.496684 44 H 6.481142 4.457505 5.009145 7.274586 6.979581 45 H 6.351912 6.876583 8.600963 6.907211 4.856704 46 H 4.564854 5.230663 6.210587 4.607494 3.711960 47 H 8.296835 8.735542 10.421949 8.649231 6.870931 48 H 7.043543 7.530627 8.576157 6.968668 6.136009 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.639163 6.811769 0.000000 19 C 1.384556 2.782624 7.997528 0.000000 20 C 2.757986 1.391098 8.146515 2.424547 0.000000 21 C 3.739348 4.289129 6.823381 4.497019 4.970521 22 C 6.655486 7.288644 1.372874 8.008140 8.555112 23 C 2.367624 2.385362 8.643369 1.386594 1.385689 24 C 7.913817 7.791925 1.469582 9.263730 9.160073 25 C 4.871851 4.318071 7.250904 5.537673 5.043304 26 C 9.125306 9.149251 2.509455 10.489853 10.514320 27 C 8.114522 7.573415 2.480488 9.413988 8.943604 28 C 10.321067 10.143533 3.778180 11.677769 11.521160 29 C 9.435411 8.741737 3.759857 10.717544 10.101137 30 C 10.465397 9.966278 4.270286 11.786550 11.339049 31 C 11.810715 11.183756 5.698744 13.117202 12.546487 32 H 2.737622 3.852833 4.306045 3.967243 4.819305 33 H 4.135332 4.487938 3.624703 5.466271 5.743563 34 H 2.891857 4.126121 4.781806 4.168839 5.120224 35 H 4.551591 3.837145 4.086116 5.569745 4.987203 36 H 3.353153 2.998096 5.340731 4.133820 3.839037 37 H 4.532217 4.626866 4.293680 5.492978 5.570746 38 H 4.015274 2.896502 4.925498 5.069476 4.215867 39 H 3.351549 1.084177 6.602448 3.866735 2.148472 40 H 2.152492 3.866000 8.649973 1.083430 3.410667 41 H 3.842016 2.165492 8.914792 3.400217 1.084118 42 H 3.670448 4.783824 7.096149 4.356517 5.345126 43 H 7.573948 8.327750 2.219301 8.916121 9.581140 44 H 5.757741 4.865868 7.956011 6.318249 5.495859 45 H 9.247609 9.540305 2.743013 10.615243 10.880048 46 H 7.352179 6.614138 2.667464 8.606212 7.972297 47 H 11.252201 11.173413 4.654038 12.617952 12.549990 48 H 9.775831 8.824907 4.627691 11.002724 10.150445 21 22 23 24 25 21 C 0.000000 22 C 6.867615 0.000000 23 C 5.039073 8.845070 0.000000 24 C 7.820405 2.537225 9.796819 0.000000 25 C 2.088712 7.657248 5.588774 7.948620 0.000000 26 C 8.870511 3.025538 11.098060 1.402688 9.073094 27 C 7.979773 3.773524 9.755410 1.402243 7.753501 28 C 9.909571 4.408183 12.202019 2.424100 9.899484 29 C 9.117920 4.955105 10.989302 2.424782 8.700724 30 C 10.026023 5.215017 12.157819 2.800908 9.733916 31 C 11.253499 6.619800 13.427836 4.229386 10.811949 32 H 4.930795 4.211804 4.839038 5.685581 6.023073 33 H 3.202357 3.816345 6.126210 4.652514 3.870369 34 H 2.644610 4.594982 5.110073 6.047554 4.134032 35 H 6.392846 4.863161 5.724887 4.886820 6.513880 36 H 6.129841 5.779605 4.313364 6.388647 6.559703 37 H 6.991665 4.636610 5.929698 5.350549 7.579152 38 H 3.677807 5.656895 5.117578 5.618222 3.141126 39 H 4.679007 7.270217 3.372572 7.413210 4.266020 40 H 5.006409 8.510131 2.162017 9.979998 6.284650 41 H 5.757612 9.427269 2.144414 9.831825 5.511147 42 H 1.081203 6.934264 5.136859 8.208428 3.148479 43 H 7.602018 1.080684 9.816553 2.946697 8.460972 44 H 3.134405 8.477085 6.175000 8.513292 1.081430 45 H 9.025713 2.729029 11.341868 2.164265 9.455095 46 H 7.369132 4.037481 8.849658 2.146134 7.035487 47 H 10.765923 5.068649 13.192669 3.407422 10.816471 48 H 9.442110 5.897018 11.142328 3.408368 8.798234 26 27 28 29 30 26 C 0.000000 27 C 2.414073 0.000000 28 C 1.384441 2.788179 0.000000 29 C 2.788921 1.385326 2.426650 0.000000 30 C 2.411020 2.410443 1.402299 1.401162 0.000000 31 C 3.716468 3.716980 2.451590 2.451775 1.428478 32 H 6.804402 6.138644 8.071971 7.517205 8.388465 33 H 5.732446 4.963365 6.835086 6.202081 7.041961 34 H 7.074530 6.508616 8.295315 7.816929 8.628071 35 H 6.222628 4.675638 7.162276 5.861557 7.011920 36 H 7.681073 6.355722 8.739219 7.594936 8.706190 37 H 6.507279 5.542478 7.603566 6.792265 7.732302 38 H 6.942350 5.274914 7.798376 6.352282 7.545513 39 H 8.800135 7.015420 9.686491 8.091298 9.375502 40 H 11.147328 10.238569 12.384151 11.569530 12.582651 41 H 11.211382 9.484658 12.145193 10.564122 11.855139 42 H 9.189910 8.528843 10.309265 9.722772 10.556380 43 H 2.918389 4.319004 4.253307 5.318732 5.295620 44 H 9.637246 8.168141 10.352258 8.994328 10.060944 45 H 1.084936 3.403763 2.130506 3.873758 3.387860 46 H 3.392473 1.084175 3.872273 2.147440 3.397156 47 H 2.146633 3.872892 1.084724 3.409091 2.158699 48 H 3.873764 2.148072 3.409251 1.084853 2.157555 31 32 33 34 35 31 C 0.000000 32 H 9.788495 0.000000 33 H 8.359663 3.258019 0.000000 34 H 9.990054 2.601070 1.779654 0.000000 35 H 8.253312 3.058830 4.257633 4.739372 0.000000 36 H 9.984723 2.498139 4.714185 4.523592 1.776352 37 H 9.040598 2.475263 4.855301 4.871078 1.774350 38 H 8.713527 4.031749 2.592934 3.460761 3.482059 39 H 10.524263 4.311687 4.524911 4.585133 3.530804 40 H 13.940036 4.493350 6.144283 4.648850 6.441325 41 H 12.999475 5.798602 6.597038 6.120925 5.547872 42 H 11.830065 4.890983 3.586145 2.543998 6.825706 43 H 6.629665 5.145075 4.653896 5.374440 5.920553 44 H 11.042385 6.954698 4.764489 5.186211 7.109339 45 H 4.580105 6.835529 5.922809 7.084400 6.690278 46 H 4.596255 5.571571 4.487180 6.009517 3.814131 47 H 2.673984 8.949533 7.717569 9.130644 8.183151 48 H 2.674431 8.047076 6.701110 8.347437 6.076549 36 37 38 39 40 36 H 0.000000 37 H 1.772680 0.000000 38 H 3.980957 4.815054 0.000000 39 H 3.153324 4.696270 2.411224 0.000000 40 H 4.938619 6.139543 6.047703 4.950074 0.000000 41 H 4.508666 6.276674 4.765711 2.499718 4.298827 42 H 6.393928 7.165055 4.508019 5.348536 4.645456 43 H 6.816320 5.599297 6.649739 8.330460 9.350260 44 H 7.242969 8.325447 3.664734 4.648245 7.099962 45 H 7.993638 6.723502 7.460783 9.303318 11.183774 46 H 5.522351 4.926581 4.374478 5.999886 9.483171 47 H 9.726097 8.519245 8.825025 10.743007 13.286402 48 H 7.839216 7.202567 6.447334 8.068537 11.912512 41 42 43 44 45 41 H 0.000000 42 H 6.221746 0.000000 43 H 10.472423 7.596328 0.000000 44 H 5.773312 4.165656 9.282977 0.000000 45 H 11.648994 9.222483 2.256170 10.101857 0.000000 46 H 8.466601 7.982313 4.789972 7.424777 4.296136 47 H 13.195846 11.118207 4.702575 11.276489 2.453523 48 H 10.508785 10.136194 6.340629 8.973235 4.958576 46 47 48 46 H 0.000000 47 H 4.956994 0.000000 48 H 2.480778 4.304570 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758200 0.0625028 0.0596620 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1327707242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000013 -0.000067 -0.000044 Rot= 1.000000 -0.000022 -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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2227 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3530 230. Error on total polarization charges = 0.00971 SCF Done: E(RPBE1PBE) = -1793.74924289 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006644 -0.000000870 -0.000019790 2 9 0.000005265 -0.000003390 0.000003015 3 9 -0.000014335 0.000000552 -0.000002326 4 8 -0.000016162 -0.000000847 -0.000002192 5 7 -0.000014698 0.000023090 0.000034816 6 7 -0.000007717 0.000004481 0.000025549 7 7 -0.000002447 0.000006953 0.000002535 8 7 0.000016716 -0.000020092 -0.000006025 9 7 -0.000025147 0.000003286 0.000019541 10 6 0.000008583 -0.000019174 0.000010632 11 6 0.000002171 0.000028851 -0.000011395 12 6 -0.000003609 -0.000006092 -0.000025669 13 6 -0.000002884 -0.000002732 -0.000010136 14 6 -0.000002868 0.000000460 0.000001518 15 6 0.000007557 -0.000005540 -0.000004267 16 6 0.000017358 0.000000081 0.000002064 17 6 0.000006697 0.000005202 0.000006057 18 6 0.000006623 0.000006391 -0.000003199 19 6 -0.000027861 0.000001569 -0.000023811 20 6 -0.000010092 -0.000003576 0.000001627 21 6 0.000004875 -0.000015729 -0.000007104 22 6 0.000003039 -0.000007586 -0.000002022 23 6 0.000024394 0.000000868 0.000017593 24 6 0.000002840 -0.000007336 -0.000007124 25 6 0.000004047 0.000006756 -0.000000156 26 6 -0.000004235 0.000010017 -0.000022195 27 6 -0.000001328 -0.000010558 0.000017794 28 6 -0.000023278 0.000000088 -0.000016483 29 6 0.000009993 0.000000568 0.000014251 30 6 -0.000004488 0.000005222 0.000014583 31 6 0.000040606 -0.000002103 -0.000040947 32 1 -0.000002908 -0.000007749 0.000006625 33 1 0.000003900 0.000000956 -0.000000701 34 1 0.000000659 -0.000003952 0.000007924 35 1 -0.000002357 0.000003513 0.000001264 36 1 -0.000005836 -0.000001842 -0.000007180 37 1 0.000003559 -0.000004075 -0.000007282 38 1 0.000007914 0.000003656 0.000005601 39 1 0.000001331 0.000004753 0.000004169 40 1 0.000005704 -0.000000605 0.000001506 41 1 0.000001437 0.000003711 0.000004531 42 1 -0.000003907 0.000001389 0.000010722 43 1 0.000001684 -0.000004867 -0.000003366 44 1 -0.000003578 0.000004293 0.000006636 45 1 0.000000614 -0.000003380 0.000008980 46 1 -0.000005081 0.000002205 -0.000003436 47 1 0.000002368 -0.000000361 -0.000002037 48 1 0.000001525 0.000003540 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040947 RMS 0.000011225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029476 RMS 0.000006215 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= -6.61D-08 DEPred=-7.78D-08 R= 8.50D-01 Trust test= 8.50D-01 RLast= 3.58D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00121 0.00357 0.00455 0.00526 0.00719 Eigenvalues --- 0.00837 0.01010 0.01290 0.01507 0.01674 Eigenvalues --- 0.01702 0.01801 0.01877 0.01996 0.02063 Eigenvalues --- 0.02073 0.02136 0.02142 0.02171 0.02177 Eigenvalues --- 0.02181 0.02182 0.02194 0.02211 0.02216 Eigenvalues --- 0.02238 0.02246 0.02270 0.02277 0.02283 Eigenvalues --- 0.02396 0.02502 0.02507 0.02589 0.02759 Eigenvalues --- 0.02883 0.03889 0.04862 0.04926 0.05214 Eigenvalues --- 0.05477 0.05629 0.05699 0.05863 0.05922 Eigenvalues --- 0.06776 0.08031 0.08565 0.09351 0.12742 Eigenvalues --- 0.14596 0.15856 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16034 0.16082 0.16199 0.16394 0.17112 Eigenvalues --- 0.17808 0.18965 0.20178 0.21976 0.22296 Eigenvalues --- 0.22676 0.23025 0.23486 0.23906 0.24160 Eigenvalues --- 0.24358 0.24763 0.24841 0.24945 0.24995 Eigenvalues --- 0.25021 0.25329 0.25506 0.25962 0.26112 Eigenvalues --- 0.27669 0.27903 0.29213 0.29591 0.30540 Eigenvalues --- 0.31912 0.33307 0.33541 0.34424 0.34466 Eigenvalues --- 0.34486 0.34586 0.34764 0.34851 0.35130 Eigenvalues --- 0.35398 0.35406 0.35468 0.35477 0.35524 Eigenvalues --- 0.35598 0.35651 0.35822 0.35889 0.35995 Eigenvalues --- 0.36702 0.41480 0.41721 0.42361 0.42648 Eigenvalues --- 0.42981 0.43229 0.45235 0.45805 0.46339 Eigenvalues --- 0.46773 0.47095 0.47445 0.47632 0.47779 Eigenvalues --- 0.48305 0.48534 0.48793 0.50126 0.52764 Eigenvalues --- 0.53352 0.54001 0.56586 0.57317 0.61374 Eigenvalues --- 0.63074 0.66003 1.27920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.17063805D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.64299 -0.32578 -0.14937 -0.23687 -0.06634 RFO-DIIS coefs: 0.13538 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086362 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30218 -0.00001 0.00021 -0.00011 0.00009 3.30227 R2 3.23319 0.00000 -0.00009 0.00006 -0.00003 3.23315 R3 2.55243 0.00000 0.00003 0.00001 0.00003 2.55246 R4 2.53027 0.00001 -0.00002 0.00002 -0.00001 2.53026 R5 2.65328 -0.00000 -0.00006 -0.00001 -0.00007 2.65321 R6 1.84535 0.00000 -0.00004 0.00002 -0.00002 1.84532 R7 2.55007 0.00001 -0.00004 0.00003 -0.00002 2.55005 R8 2.73620 0.00001 -0.00002 0.00002 -0.00001 2.73619 R9 2.53426 -0.00002 0.00003 -0.00002 0.00000 2.53426 R10 2.45309 -0.00002 -0.00001 -0.00002 -0.00004 2.45305 R11 2.60082 -0.00001 0.00008 -0.00004 0.00004 2.60086 R12 2.49978 -0.00001 -0.00001 -0.00001 -0.00002 2.49977 R13 2.50058 -0.00000 0.00003 -0.00004 -0.00001 2.50058 R14 2.55582 -0.00001 0.00008 -0.00005 0.00003 2.55585 R15 2.19695 -0.00003 0.00003 -0.00003 -0.00000 2.19695 R16 2.94802 -0.00002 0.00005 -0.00004 0.00001 2.94803 R17 2.92112 -0.00000 -0.00002 0.00000 -0.00002 2.92110 R18 2.89773 -0.00001 -0.00003 0.00002 -0.00002 2.89771 R19 2.89047 0.00000 -0.00004 0.00003 -0.00001 2.89046 R20 2.84322 -0.00000 -0.00002 0.00001 -0.00002 2.84321 R21 2.06817 0.00001 -0.00001 0.00002 0.00001 2.06818 R22 2.06564 0.00000 -0.00001 0.00001 0.00000 2.06564 R23 2.05974 0.00001 -0.00002 0.00002 -0.00000 2.05974 R24 2.63630 -0.00001 -0.00009 0.00004 -0.00005 2.63625 R25 2.63854 -0.00001 0.00008 -0.00005 0.00003 2.63857 R26 2.06165 -0.00000 0.00002 -0.00002 0.00000 2.06166 R27 2.06546 0.00001 -0.00001 0.00002 0.00001 2.06546 R28 2.06553 0.00000 0.00000 0.00001 0.00001 2.06554 R29 2.61643 0.00001 0.00002 0.00001 0.00003 2.61646 R30 2.62879 0.00001 -0.00005 0.00003 -0.00003 2.62877 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R32 2.59436 -0.00000 -0.00001 -0.00000 -0.00001 2.59434 R33 2.77711 -0.00000 -0.00003 0.00001 -0.00002 2.77709 R34 2.62028 -0.00002 -0.00001 -0.00002 -0.00003 2.62025 R35 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00006 -0.00003 0.00003 2.61860 R37 2.04869 -0.00000 0.00001 -0.00001 -0.00000 2.04868 R38 2.04318 0.00001 -0.00002 0.00002 0.00000 2.04318 R39 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R40 2.65070 -0.00001 0.00003 -0.00004 -0.00001 2.65069 R41 2.64986 -0.00002 0.00000 -0.00002 -0.00002 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 -0.00000 2.04361 R43 2.61621 -0.00000 0.00005 -0.00003 0.00002 2.61623 R44 2.05023 0.00001 -0.00004 0.00004 0.00000 2.05024 R45 2.61789 0.00001 -0.00000 0.00001 0.00001 2.61789 R46 2.04879 0.00001 -0.00000 0.00001 0.00001 2.04880 R47 2.64996 -0.00001 -0.00001 -0.00001 -0.00002 2.64994 R48 2.04983 0.00000 -0.00002 0.00001 -0.00001 2.04983 R49 2.64781 -0.00001 0.00003 -0.00003 -0.00000 2.64781 R50 2.05007 0.00000 -0.00002 0.00001 -0.00001 2.05007 R51 2.69943 0.00002 -0.00004 0.00005 0.00002 2.69945 A1 1.56346 0.00000 -0.00005 0.00003 -0.00002 1.56344 A2 1.86969 0.00000 0.00014 -0.00008 0.00006 1.86975 A3 2.09763 -0.00001 0.00003 -0.00006 -0.00003 2.09760 A4 1.91079 0.00000 -0.00002 0.00003 0.00001 1.91080 A5 2.27402 0.00001 0.00001 0.00002 0.00003 2.27405 A6 1.95589 0.00001 -0.00002 0.00005 0.00003 1.95593 A7 1.79328 0.00000 0.00004 -0.00003 0.00001 1.79330 A8 1.79119 0.00002 -0.00006 0.00006 0.00001 1.79120 A9 1.87367 0.00000 0.00009 -0.00006 0.00003 1.87370 A10 1.90486 -0.00000 0.00019 -0.00014 0.00005 1.90492 A11 1.93188 0.00000 -0.00004 0.00002 -0.00002 1.93187 A12 1.91954 0.00000 -0.00019 0.00015 -0.00005 1.91949 A13 1.90819 -0.00000 -0.00006 0.00003 -0.00003 1.90816 A14 1.92505 0.00000 0.00001 0.00001 0.00001 1.92506 A15 1.94128 -0.00001 0.00009 -0.00007 0.00002 1.94130 A16 1.96910 -0.00000 -0.00001 0.00002 0.00001 1.96911 A17 1.85540 0.00000 -0.00009 0.00007 -0.00002 1.85538 A18 1.91992 0.00001 -0.00011 0.00009 -0.00003 1.91989 A19 1.90133 -0.00000 0.00001 -0.00001 -0.00000 1.90133 A20 1.87340 -0.00001 0.00012 -0.00011 0.00002 1.87341 A21 1.94427 0.00001 0.00001 0.00002 0.00003 1.94430 A22 1.89362 -0.00001 -0.00002 -0.00002 -0.00004 1.89358 A23 1.87764 0.00000 0.00005 -0.00002 0.00003 1.87767 A24 1.89553 0.00000 0.00002 -0.00000 0.00002 1.89555 A25 1.94570 -0.00000 -0.00004 0.00000 -0.00003 1.94567 A26 1.90619 0.00000 -0.00003 0.00002 -0.00001 1.90618 A27 2.14726 -0.00001 0.00012 -0.00006 0.00007 2.14733 A28 2.10611 0.00000 -0.00007 0.00003 -0.00004 2.10607 A29 2.02981 0.00000 -0.00006 0.00003 -0.00003 2.02978 A30 1.92434 -0.00001 0.00007 -0.00008 -0.00001 1.92433 A31 1.93074 0.00000 0.00003 0.00001 0.00004 1.93078 A32 1.92020 0.00001 -0.00005 0.00006 0.00001 1.92021 A33 1.89980 0.00000 -0.00000 -0.00001 -0.00001 1.89980 A34 1.89660 -0.00000 -0.00003 0.00001 -0.00003 1.89658 A35 1.89143 -0.00000 -0.00002 0.00001 -0.00001 1.89142 A36 1.98254 -0.00000 -0.00000 -0.00002 -0.00003 1.98251 A37 2.10968 -0.00001 -0.00004 0.00001 -0.00003 2.10965 A38 2.19067 0.00001 0.00004 0.00001 0.00006 2.19073 A39 2.08241 -0.00000 -0.00002 0.00001 -0.00001 2.08241 A40 2.04272 0.00001 -0.00005 0.00002 -0.00003 2.04270 A41 2.15805 -0.00000 0.00006 -0.00003 0.00003 2.15808 A42 2.13393 -0.00000 0.00002 -0.00002 0.00000 2.13393 A43 2.05593 -0.00000 0.00003 -0.00004 -0.00001 2.05592 A44 2.09330 0.00001 -0.00005 0.00005 0.00000 2.09331 A45 2.00074 -0.00001 -0.00003 -0.00001 -0.00004 2.00070 A46 2.07679 -0.00001 -0.00000 -0.00002 -0.00002 2.07677 A47 2.20565 0.00001 0.00003 0.00003 0.00006 2.20571 A48 2.04872 -0.00000 -0.00001 0.00000 -0.00000 2.04872 A49 2.11077 -0.00000 -0.00000 -0.00002 -0.00002 2.11075 A50 2.12369 0.00001 0.00001 0.00002 0.00002 2.12372 A51 2.06677 0.00000 0.00002 0.00000 0.00002 2.06678 A52 2.12171 -0.00000 0.00001 -0.00000 0.00000 2.12171 A53 2.09471 0.00000 -0.00002 0.00000 -0.00002 2.09469 A54 1.92714 -0.00001 0.00004 -0.00005 -0.00001 1.92713 A55 2.14388 0.00001 -0.00016 0.00012 -0.00004 2.14384 A56 2.21214 -0.00000 0.00012 -0.00006 0.00006 2.21219 A57 1.92213 -0.00001 0.00009 -0.00005 0.00005 1.92217 A58 2.10729 0.00000 -0.00011 0.00006 -0.00005 2.10724 A59 2.25376 0.00000 0.00002 -0.00001 0.00000 2.25376 A60 2.06905 -0.00000 0.00005 -0.00002 0.00003 2.06908 A61 2.08505 -0.00000 -0.00001 0.00001 -0.00001 2.08505 A62 2.12908 0.00000 -0.00004 0.00001 -0.00002 2.12906 A63 2.12514 0.00001 0.00003 0.00001 0.00004 2.12518 A64 2.08494 -0.00000 -0.00001 -0.00000 -0.00001 2.08492 A65 2.07310 -0.00001 -0.00001 -0.00001 -0.00003 2.07308 A66 2.00233 -0.00001 0.00000 -0.00002 -0.00001 2.00232 A67 2.12285 0.00001 0.00001 0.00002 0.00003 2.12288 A68 2.15800 0.00000 -0.00001 -0.00001 -0.00001 2.15798 A69 2.10936 0.00000 0.00001 0.00000 0.00001 2.10936 A70 2.10108 -0.00000 0.00004 -0.00001 0.00003 2.10111 A71 2.07272 -0.00000 -0.00005 0.00001 -0.00003 2.07269 A72 2.10980 0.00000 0.00004 -0.00001 0.00002 2.10982 A73 2.07322 -0.00000 -0.00002 -0.00000 -0.00002 2.07319 A74 2.10017 -0.00000 -0.00002 0.00002 -0.00000 2.10017 A75 2.09098 0.00001 -0.00004 0.00005 0.00001 2.09099 A76 2.09940 -0.00000 -0.00000 -0.00001 -0.00001 2.09939 A77 2.09280 -0.00001 0.00004 -0.00004 -0.00000 2.09280 A78 2.09047 0.00001 -0.00005 0.00005 -0.00000 2.09047 A79 2.10028 -0.00000 0.00003 -0.00001 0.00001 2.10030 A80 2.09243 -0.00001 0.00002 -0.00003 -0.00001 2.09242 A81 2.09266 -0.00002 0.00005 -0.00007 -0.00002 2.09264 A82 2.09444 0.00001 -0.00005 0.00005 0.00000 2.09444 A83 2.09609 0.00000 -0.00001 0.00002 0.00001 2.09610 A84 3.14142 -0.00001 0.00037 -0.00040 -0.00003 3.14139 A85 3.14160 -0.00002 0.00040 -0.00080 -0.00040 3.14119 D1 0.00666 -0.00000 -0.00001 -0.00006 -0.00007 0.00659 D2 3.12356 0.00000 -0.00014 0.00015 0.00001 3.12357 D3 -0.00447 0.00000 0.00006 0.00000 0.00006 -0.00441 D4 3.13301 0.00000 0.00012 0.00005 0.00016 3.13318 D5 -2.80920 0.00000 0.00070 -0.00003 0.00067 -2.80853 D6 -0.72928 0.00001 0.00062 0.00003 0.00066 -0.72862 D7 1.39256 0.00001 0.00073 -0.00004 0.00070 1.39325 D8 3.10479 -0.00000 0.00035 -0.00021 0.00014 3.10493 D9 0.00039 0.00000 -0.00001 -0.00007 -0.00008 0.00031 D10 -0.98585 -0.00000 -0.00046 0.00008 -0.00038 -0.98623 D11 1.09983 -0.00000 -0.00044 0.00007 -0.00037 1.09946 D12 -3.12320 -0.00000 -0.00046 0.00007 -0.00038 -3.12358 D13 2.10977 -0.00001 -0.00002 -0.00009 -0.00011 2.10966 D14 -2.08774 -0.00000 0.00000 -0.00010 -0.00010 -2.08784 D15 -0.02758 -0.00001 -0.00002 -0.00009 -0.00011 -0.02769 D16 -0.00560 0.00000 0.00006 0.00009 0.00015 -0.00544 D17 -3.13996 0.00000 -0.00015 0.00009 -0.00006 -3.14002 D18 -3.10504 0.00000 -0.00034 0.00025 -0.00010 -3.10513 D19 0.04378 0.00000 -0.00055 0.00025 -0.00030 0.04347 D20 -0.00683 0.00000 -0.00005 0.00011 0.00006 -0.00677 D21 -3.12238 -0.00000 0.00009 -0.00012 -0.00003 -3.12241 D22 0.00332 -0.00000 0.00010 -0.00011 -0.00001 0.00331 D23 -3.13445 -0.00000 0.00000 -0.00010 -0.00010 -3.13455 D24 0.00498 -0.00000 -0.00005 0.00003 -0.00002 0.00496 D25 -3.14154 0.00000 0.00001 0.00004 0.00005 -3.14148 D26 0.00800 -0.00000 -0.00008 -0.00007 -0.00015 0.00785 D27 -3.14116 -0.00000 0.00013 -0.00007 0.00007 -3.14110 D28 -0.00821 0.00000 0.00008 0.00002 0.00011 -0.00811 D29 3.13841 0.00000 0.00002 0.00001 0.00003 3.13845 D30 -0.92116 -0.00000 0.00007 0.00017 0.00024 -0.92092 D31 1.24593 0.00000 -0.00002 0.00025 0.00023 1.24616 D32 -2.98851 0.00000 0.00007 0.00017 0.00024 -2.98826 D33 -2.99164 -0.00000 -0.00010 0.00029 0.00018 -2.99146 D34 -0.82455 0.00001 -0.00019 0.00037 0.00017 -0.82438 D35 1.22420 0.00000 -0.00010 0.00029 0.00019 1.22438 D36 1.17540 -0.00000 0.00005 0.00017 0.00022 1.17562 D37 -2.94069 0.00000 -0.00004 0.00025 0.00021 -2.94048 D38 -0.89195 0.00000 0.00005 0.00017 0.00022 -0.89172 D39 1.16851 -0.00000 -0.00022 -0.00009 -0.00031 1.16821 D40 -0.91603 -0.00000 -0.00022 -0.00007 -0.00028 -0.91631 D41 -3.01700 -0.00000 -0.00017 -0.00009 -0.00026 -3.01727 D42 -3.06347 -0.00000 -0.00011 -0.00015 -0.00026 -3.06374 D43 1.13517 0.00000 -0.00011 -0.00013 -0.00024 1.13493 D44 -0.96580 0.00000 -0.00006 -0.00016 -0.00022 -0.96603 D45 -0.95746 -0.00000 -0.00031 -0.00002 -0.00033 -0.95778 D46 -3.04200 -0.00000 -0.00030 -0.00000 -0.00030 -3.04230 D47 1.14021 -0.00000 -0.00025 -0.00003 -0.00028 1.13993 D48 -3.09261 -0.00000 0.00001 -0.00031 -0.00031 -3.09292 D49 0.05390 -0.00000 0.00018 -0.00047 -0.00028 0.05362 D50 1.13009 -0.00000 -0.00005 -0.00027 -0.00031 1.12978 D51 -2.00658 -0.00000 0.00013 -0.00042 -0.00029 -2.00687 D52 -0.98271 -0.00000 0.00023 -0.00047 -0.00024 -0.98295 D53 2.16380 -0.00001 0.00040 -0.00062 -0.00022 2.16358 D54 1.12627 -0.00000 -0.00018 -0.00004 -0.00022 1.12605 D55 -0.97608 0.00000 -0.00025 0.00002 -0.00023 -0.97631 D56 -3.06531 -0.00000 -0.00021 -0.00004 -0.00025 -3.06556 D57 -1.06841 -0.00000 -0.00015 -0.00008 -0.00023 -1.06864 D58 3.11242 -0.00000 -0.00022 -0.00002 -0.00024 3.11218 D59 1.02319 -0.00000 -0.00018 -0.00008 -0.00026 1.02293 D60 -3.11742 0.00000 -0.00024 0.00001 -0.00023 -3.11766 D61 1.06341 0.00000 -0.00031 0.00006 -0.00025 1.06317 D62 -1.02582 -0.00000 -0.00027 0.00000 -0.00026 -1.02608 D63 1.92346 0.00000 0.00025 -0.00001 0.00024 1.92370 D64 -1.24594 0.00000 0.00010 0.00024 0.00033 -1.24560 D65 -2.18095 0.00000 0.00027 -0.00001 0.00026 -2.18069 D66 0.93285 0.00000 0.00012 0.00023 0.00035 0.93320 D67 -0.11465 0.00000 0.00029 -0.00003 0.00025 -0.11439 D68 2.99914 0.00000 0.00014 0.00021 0.00034 2.99949 D69 -0.00087 -0.00000 0.00016 -0.00010 0.00007 -0.00080 D70 3.14156 -0.00000 0.00019 -0.00015 0.00004 -3.14158 D71 3.13600 -0.00000 -0.00001 0.00005 0.00004 3.13605 D72 -0.00475 -0.00000 0.00002 -0.00000 0.00002 -0.00473 D73 3.14088 0.00000 -0.00014 0.00009 -0.00005 3.14083 D74 0.00774 -0.00000 -0.00015 0.00008 -0.00007 0.00767 D75 0.00389 -0.00000 0.00003 -0.00006 -0.00003 0.00386 D76 -3.12925 -0.00000 0.00002 -0.00007 -0.00005 -3.12930 D77 -3.13863 0.00000 -0.00000 -0.00002 -0.00002 -3.13865 D78 0.00301 0.00000 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-0.00004 0.00000 -0.00004 -3.14012 D97 3.14083 -0.00000 0.00007 -0.00009 -0.00002 3.14081 D98 -0.00231 -0.00000 0.00006 -0.00004 0.00001 -0.00230 D99 -0.00200 -0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.13805 0.00000 -0.00001 0.00004 0.00003 3.13808 D101 -3.13675 0.00000 -0.00012 0.00005 -0.00007 -3.13682 D102 0.01202 -0.00000 -0.00023 0.00006 -0.00017 0.01185 D103 0.00445 -0.00000 -0.00005 -0.00004 -0.00009 0.00436 D104 -3.12996 -0.00000 -0.00016 -0.00004 -0.00020 -3.13016 D105 3.13767 -0.00000 0.00010 -0.00005 0.00005 3.13773 D106 -0.00197 -0.00000 0.00011 -0.00006 0.00005 -0.00192 D107 -0.00354 0.00000 0.00003 0.00004 0.00007 -0.00347 D108 3.14000 0.00000 0.00003 0.00003 0.00007 3.14007 D109 -0.00233 0.00000 0.00003 0.00001 0.00004 -0.00229 D110 -3.14045 0.00000 -0.00001 0.00001 -0.00000 -3.14046 D111 3.13220 0.00000 0.00014 0.00000 0.00014 3.13234 D112 -0.00592 0.00000 0.00010 0.00000 0.00010 -0.00582 D113 0.00052 0.00000 0.00001 -0.00001 -0.00000 0.00051 D114 -3.13982 -0.00000 -0.00001 -0.00001 -0.00003 -3.13985 D115 3.14013 0.00000 0.00000 -0.00000 0.00000 3.14013 D116 -0.00021 -0.00000 -0.00002 -0.00000 -0.00002 -0.00023 D117 -0.00077 0.00000 0.00001 0.00003 0.00003 -0.00074 D118 -3.14098 0.00000 -0.00001 0.00002 0.00001 -3.14097 D119 3.13737 0.00000 0.00005 0.00003 0.00007 3.13744 D120 -0.00284 0.00000 0.00003 0.00002 0.00005 -0.00279 D121 0.00167 -0.00000 -0.00002 -0.00003 -0.00005 0.00162 D122 -3.14131 -0.00000 -0.00001 -0.00002 -0.00003 -3.14133 D123 -3.14117 -0.00000 -0.00000 -0.00002 -0.00003 -3.14120 D124 -0.00096 -0.00000 0.00001 -0.00001 -0.00001 -0.00097 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.005078 0.000006 NO RMS Displacement 0.000864 0.000004 NO Predicted change in Energy=-5.377398D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749720 -1.698005 2.572635 2 9 0 -3.566030 -1.112905 1.737811 3 9 0 -6.998133 -1.098268 -1.437125 4 8 0 -0.861780 0.279946 -1.254923 5 7 0 -2.127931 2.034938 0.724023 6 7 0 1.548542 -1.023593 0.235678 7 7 0 -1.824945 2.734017 -0.389729 8 7 0 -3.505807 3.734640 0.727930 9 7 0 8.645067 0.941137 -1.675436 10 6 0 -1.552686 -0.211987 -0.136029 11 6 0 -0.885662 -1.563883 0.265403 12 6 0 -1.428310 0.803045 1.023143 13 6 0 -3.028446 -0.454888 -0.474335 14 6 0 -0.802889 -2.516612 -0.928343 15 6 0 0.477834 -1.383427 0.875334 16 6 0 -3.962623 -0.889722 0.466079 17 6 0 -3.504898 -0.250529 -1.770793 18 6 0 2.649264 -0.968149 1.060047 19 6 0 -5.297644 -1.113050 0.174735 20 6 0 -4.836240 -0.461416 -2.114550 21 6 0 -3.131754 2.642008 1.373860 22 6 0 2.401591 -1.301947 2.368481 23 6 0 -5.711797 -0.889601 -1.129544 24 6 0 3.944382 -0.567290 0.492932 25 6 0 -2.681054 3.741408 -0.343980 26 6 0 5.123735 -0.597079 1.251722 27 6 0 4.010848 -0.142008 -0.841602 28 6 0 6.333040 -0.209899 0.700022 29 6 0 5.215297 0.246786 -1.404878 30 6 0 6.385615 0.215828 -0.635044 31 6 0 7.631254 0.615530 -1.208799 32 1 0 -1.529119 -2.008638 1.030867 33 1 0 -0.370281 1.032884 1.173459 34 1 0 -1.843912 0.404751 1.948706 35 1 0 -0.145934 -2.104490 -1.695681 36 1 0 -1.793392 -2.678447 -1.361186 37 1 0 -0.404463 -3.483016 -0.608893 38 1 0 -1.059017 1.234238 -1.318044 39 1 0 -2.796856 0.076330 -2.523971 40 1 0 -5.986237 -1.449133 0.940699 41 1 0 -5.193871 -0.299772 -3.125134 42 1 0 -3.545424 2.263446 2.298291 43 1 0 3.084377 -1.332246 3.205596 44 1 0 -2.701396 4.503697 -1.110786 45 1 0 5.104082 -0.931733 2.283570 46 1 0 3.099592 -0.120301 -1.428615 47 1 0 7.239612 -0.237598 1.294984 48 1 0 5.256272 0.575825 -2.437811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434521 0.000000 3 F 8.744546 4.675443 0.000000 4 O 4.599937 4.267254 6.291860 0.000000 5 N 5.062915 3.606218 6.181133 2.932467 0.000000 6 N 2.560140 5.331344 8.709162 3.119416 4.807240 7 N 5.920078 4.728278 6.522678 2.774655 1.349428 8 N 7.143254 4.951988 6.343565 4.780951 2.188045 9 N 9.345998 12.844463 15.777379 9.539085 11.091046 10 C 3.853074 2.894215 5.668443 1.404020 2.473716 11 C 2.831216 3.091236 6.362209 2.389909 3.834720 12 C 3.660600 2.958287 6.378938 2.405031 1.447931 13 C 5.010379 2.369720 4.135132 2.417383 2.906238 14 C 3.916319 4.088241 6.375862 2.816178 5.020225 15 C 1.747487 4.143655 7.830636 3.016516 4.300945 16 C 5.224660 1.350703 3.588872 3.734327 3.462118 17 C 6.249986 3.613548 3.610082 2.744740 3.652876 18 C 2.535523 6.253815 9.966197 4.386828 5.652702 19 C 6.531670 2.332744 2.343069 4.864283 4.500958 20 C 7.396067 4.108352 2.353352 4.133390 4.650185 21 C 5.944629 3.797424 6.069612 4.200312 1.341075 22 C 1.710911 6.003831 10.142926 5.126503 5.861367 23 C 7.490718 3.588301 1.338957 4.990614 4.983246 24 C 3.976122 7.632412 11.124104 5.183820 6.610445 25 C 7.061449 5.355501 6.576823 4.015133 2.087729 26 C 4.699878 8.718622 12.426615 6.548193 7.732570 27 C 4.971226 8.062573 11.066469 4.908297 6.698872 28 C 6.074092 9.994199 13.530586 7.471759 8.753736 29 C 6.288417 9.425336 12.287314 6.079017 7.851924 30 C 6.761307 10.316551 13.472005 7.274139 8.811169 31 C 8.185792 11.706800 14.731198 8.499787 10.049489 32 H 2.768872 2.334762 6.068762 3.302695 4.099175 33 H 3.266474 3.890465 7.435414 2.589503 2.072544 34 H 3.396733 2.305092 6.347355 3.353118 2.058647 35 H 4.380176 4.946631 6.930509 2.528288 5.188270 36 H 4.785774 3.898326 5.439858 3.103431 5.164883 37 H 3.826294 4.595645 7.060416 3.845306 5.932523 38 H 5.196821 4.597004 6.381839 0.976504 2.440028 39 H 6.457697 4.490956 4.495736 2.323029 3.851372 40 H 6.935292 2.570182 2.607890 5.836997 5.203098 41 H 8.351401 5.192233 2.596600 4.754027 5.446730 42 H 5.849497 3.422617 6.097184 4.874582 2.130686 43 H 2.446434 6.813987 11.102550 6.169890 6.683135 44 H 7.996180 6.356754 7.067564 4.609234 3.128923 45 H 4.430710 8.689161 12.662342 7.041349 7.970906 46 H 4.901127 7.445941 10.144976 3.985327 6.050281 47 H 6.773763 10.850076 14.523035 8.508961 9.656152 48 H 7.112234 9.905586 12.408642 6.238375 8.164108 6 7 8 9 10 6 N 0.000000 7 N 5.088338 0.000000 8 N 6.959133 2.252933 0.000000 9 N 7.607443 10.699935 12.697384 0.000000 10 C 3.227148 2.969416 4.487424 10.377555 0.000000 11 C 2.493621 4.447853 5.929033 10.043743 1.560029 12 C 3.580273 2.425321 3.605190 10.429493 1.545782 13 C 4.666515 3.409500 4.384685 11.817886 1.533401 14 C 3.018820 5.376226 7.009077 10.088511 2.549755 15 C 1.298098 4.884314 6.487351 8.866439 2.553064 16 C 5.517603 4.293432 4.654242 12.918668 2.574811 17 C 5.491886 3.692844 4.703743 12.208637 2.546580 18 C 1.376317 5.985518 7.753156 6.861333 4.433820 19 C 6.847042 5.213270 5.197770 14.214148 3.864350 20 C 6.826790 4.717383 5.239908 13.561181 3.841678 21 C 6.052872 2.196921 1.323248 12.283513 3.594233 22 C 2.313876 6.462224 7.934480 7.769536 4.805922 23 C 7.388797 5.365218 5.449790 14.483410 4.329485 24 C 2.452436 6.705434 8.606226 5.391995 5.544329 25 C 6.397712 1.322819 1.352500 11.742883 4.116526 26 C 3.741158 7.878751 9.669909 4.830543 6.829988 27 C 2.828546 6.521670 8.601856 4.831612 5.608532 28 C 4.875359 8.741105 10.600144 3.509010 7.929921 29 C 4.213120 7.535373 9.631804 3.509794 6.901162 30 C 5.068688 8.591551 10.586783 2.591064 7.965467 31 C 6.463175 9.725151 11.726632 1.162577 9.283339 32 H 3.327858 4.959676 6.081473 10.933404 2.142465 33 H 2.964864 2.730102 4.162871 9.455217 2.159293 34 H 4.059972 3.300624 3.916676 11.110391 2.193467 35 H 2.787424 5.285427 7.159474 9.303653 2.827195 36 H 4.056728 5.499045 6.958768 11.052673 2.764484 37 H 3.252121 6.381011 7.968688 10.129395 3.498806 38 H 3.783017 1.922954 4.052752 9.715086 1.931951 39 H 5.263837 3.544418 4.945777 11.505890 2.708016 40 H 7.579646 6.048565 5.750592 15.054322 4.727182 41 H 7.568296 5.294901 5.828563 13.969886 4.711760 42 H 6.403709 3.225979 2.152212 12.889806 4.003085 43 H 3.357747 7.318627 8.674254 7.740414 5.824413 44 H 7.101118 2.102345 2.149280 11.906002 4.950491 45 H 4.104164 8.282250 9.915908 5.632046 7.119343 46 H 2.447767 5.785973 7.946229 5.651537 4.829376 47 H 5.841934 9.686844 11.470146 3.491148 8.908027 48 H 4.842824 7.680890 9.837380 3.492650 7.230543 11 12 13 14 15 11 C 0.000000 12 C 2.543813 0.000000 13 C 2.523610 2.526910 0.000000 14 C 1.529566 3.901227 3.067561 0.000000 15 C 1.504560 2.904460 3.870114 2.485480 0.000000 16 C 3.156335 3.098148 1.395043 3.817735 4.486523 17 C 3.568107 3.637076 1.396271 3.625701 4.914020 18 C 3.671793 4.445796 5.903741 4.274201 2.218487 19 C 4.435883 4.400337 2.450251 4.836278 5.824095 20 C 4.742012 4.801872 2.440998 4.679620 6.166757 21 C 4.895215 2.531108 3.607944 6.110246 5.429712 22 C 3.911212 4.572644 6.187440 4.755328 2.436590 23 C 5.068740 5.084032 2.796185 5.175426 6.524947 24 C 4.937032 5.569987 7.040495 5.325078 3.581797 25 C 5.633905 3.474531 4.212668 6.559862 6.142412 26 C 6.166067 6.703871 8.334119 6.600163 4.726987 27 C 5.217566 5.827078 7.055809 5.368270 4.119609 28 C 7.357433 7.833837 9.438037 7.674240 5.974223 29 C 6.579518 7.095225 8.325716 6.639428 5.504591 30 C 7.539870 8.009484 9.439292 7.695898 6.304026 31 C 8.914088 9.332332 10.738456 9.001318 7.714329 32 H 1.094431 2.813501 2.632062 2.150337 2.107828 33 H 2.798818 1.093090 3.463312 4.147727 2.578127 34 H 2.761751 1.089968 2.830764 4.230307 3.120930 35 H 2.164556 4.182135 3.538608 1.090981 2.742105 36 H 2.170719 4.235458 2.693711 1.092997 3.440577 37 H 2.163104 4.699163 4.009109 1.093036 2.718392 38 H 3.219757 2.409037 2.728304 3.779727 3.744994 39 H 3.758133 3.870795 2.129985 3.639406 4.940623 40 H 5.146364 5.084664 3.426277 5.612480 6.464735 41 H 5.626223 5.709979 3.426348 5.387114 7.024691 42 H 5.084822 2.870704 3.917149 6.386049 5.613474 43 H 4.945664 5.448569 7.188758 5.796810 3.496685 44 H 6.481228 4.457491 5.009950 7.274775 6.979284 45 H 6.352136 6.875338 8.600664 6.908004 4.856884 46 H 4.564633 5.231212 6.210913 4.606727 3.711777 47 H 8.296935 8.734397 10.421646 8.649792 6.871002 48 H 7.043370 7.530834 8.576372 6.968148 6.135884 16 17 18 19 20 16 C 0.000000 17 C 2.371007 0.000000 18 C 6.638976 6.811927 0.000000 19 C 1.384572 2.782617 7.997382 0.000000 20 C 2.757952 1.391084 8.146633 2.424530 0.000000 21 C 3.739990 4.288922 6.822894 4.497716 4.970465 22 C 6.655245 7.288737 1.372866 8.007898 8.555131 23 C 2.367620 2.385376 8.643369 1.386577 1.385705 24 C 7.913622 7.792083 1.469571 9.263593 9.160213 25 C 4.872984 4.318573 7.250069 5.539077 5.044152 26 C 9.124953 9.149262 2.509469 10.489579 10.514338 27 C 8.114514 7.573744 2.480461 9.414026 8.943902 28 C 10.320734 10.143549 3.778196 11.677517 11.521193 29 C 9.435377 8.742025 3.759846 10.717568 10.101415 30 C 10.465216 9.966427 4.270299 11.786442 11.339208 31 C 11.810545 11.183907 5.698765 13.117110 12.546658 32 H 2.737316 3.852784 4.306084 3.966966 4.819190 33 H 4.135422 4.487938 3.624176 5.466387 5.743581 34 H 2.891847 4.125887 4.781548 4.168808 5.119993 35 H 4.551481 3.837375 4.086373 5.569696 4.987395 36 H 3.353207 2.998635 5.340851 4.133920 3.839493 37 H 4.532245 4.627276 4.293620 5.493090 5.571151 38 H 4.015622 2.896869 4.925157 5.069922 4.216288 39 H 3.351517 1.084175 6.602753 3.866727 2.148461 40 H 2.152492 3.865991 8.649709 1.083427 3.410664 41 H 3.841981 2.165478 8.915001 3.400194 1.084116 42 H 3.670630 4.783216 7.095817 4.356661 5.344553 43 H 7.573704 8.327851 2.219294 8.915853 9.581152 44 H 5.759007 4.866610 7.955072 6.319883 5.497040 45 H 9.247171 9.540253 2.743075 10.614893 10.880012 46 H 7.352329 6.614630 2.667411 8.606384 7.972722 47 H 11.251773 11.173345 4.654051 12.617613 12.549949 48 H 9.775910 8.825297 4.627673 11.002856 10.150821 21 22 23 24 25 21 C 0.000000 22 C 6.867457 0.000000 23 C 5.039437 8.844958 0.000000 24 C 7.819676 2.537245 9.796842 0.000000 25 C 2.088728 7.656772 5.590059 7.947433 0.000000 26 C 8.869030 3.025567 11.097962 1.402684 9.071023 27 C 7.979710 3.773565 9.755595 1.402234 7.753070 28 C 9.908065 4.408244 12.201943 2.424108 9.897305 29 C 9.117661 4.955174 10.989476 2.424794 8.700014 30 C 10.025087 5.215099 12.157874 2.800933 9.732364 31 C 11.252515 6.619897 13.427909 4.229418 10.810306 32 H 4.930983 4.211782 4.838844 5.685602 6.023304 33 H 3.202370 3.816123 6.126302 4.651881 3.870192 34 H 2.644675 4.594924 5.109943 6.047188 4.134065 35 H 6.392687 4.863268 5.724971 4.887095 6.513712 36 H 6.130166 5.779538 4.313644 6.388802 6.560273 37 H 6.991806 4.636352 5.929981 5.350507 7.579271 38 H 3.677554 5.656722 5.118065 5.617751 3.140972 39 H 4.678456 7.270460 3.372585 7.413517 4.265978 40 H 5.007309 8.509752 2.162013 9.979746 6.286203 41 H 5.757373 9.427365 2.144416 9.832072 5.511824 42 H 1.081205 6.934259 5.136627 8.207897 3.148509 43 H 7.601989 1.080683 9.816418 2.946746 8.460594 44 H 3.134416 8.476514 6.176612 8.511943 1.081430 45 H 9.023757 2.729052 11.341709 2.164280 9.452544 46 H 7.369796 4.037503 8.849963 2.146115 7.035985 47 H 10.763995 5.068696 13.192515 3.407422 10.813801 48 H 9.442295 5.897090 11.142602 3.408374 8.798078 26 27 28 29 30 26 C 0.000000 27 C 2.414044 0.000000 28 C 1.384449 2.788151 0.000000 29 C 2.788909 1.385330 2.426626 0.000000 30 C 2.411026 2.410443 1.402287 1.401160 0.000000 31 C 3.716482 3.716993 2.451590 2.451789 1.428486 32 H 6.804538 6.138541 8.072079 7.517110 8.388476 33 H 5.731241 4.963379 6.833971 6.201972 7.041335 34 H 7.073722 6.508684 8.294549 7.816899 8.627663 35 H 6.223253 4.675428 7.162819 5.861388 7.012130 36 H 7.681538 6.355525 8.739634 7.594776 8.706336 37 H 6.507802 5.541792 7.603979 6.791665 7.732225 38 H 6.941457 5.274901 7.797475 6.352135 7.544945 39 H 8.800289 7.015901 9.686643 8.091725 9.375782 40 H 11.146937 10.238500 12.383788 11.569453 12.582440 41 H 11.211523 9.485055 12.145352 10.564506 11.855417 42 H 9.188701 8.528914 10.308052 9.722685 10.555697 43 H 2.918403 4.319123 4.253396 5.318894 5.295774 44 H 9.634938 8.167573 10.349784 8.993431 10.059121 45 H 1.084938 3.403751 2.130494 3.873748 3.387851 46 H 3.392444 1.084179 3.872248 2.147446 3.397159 47 H 2.146633 3.872861 1.084721 3.409066 2.158683 48 H 3.873747 2.148080 3.409220 1.084848 2.157541 31 32 33 34 35 31 C 0.000000 32 H 9.788504 0.000000 33 H 8.359061 3.257929 0.000000 34 H 9.989646 2.601148 1.779648 0.000000 35 H 8.253498 3.058831 4.257395 4.739301 0.000000 36 H 9.984862 2.498079 4.714197 4.523721 1.776353 37 H 9.040504 2.475370 4.855029 4.871146 1.774339 38 H 8.712952 4.031702 2.592775 3.460601 3.481872 39 H 10.524538 4.311742 4.524848 4.584845 3.531207 40 H 13.939844 4.493003 6.144392 4.648852 6.441205 41 H 12.999768 5.798531 6.597037 6.120656 5.548154 42 H 11.829347 4.891069 3.586232 2.544032 6.825482 43 H 6.629842 5.145027 4.653825 5.374473 5.920623 44 H 11.040430 6.954957 4.764285 5.186245 7.109193 45 H 4.580095 6.835814 5.921209 7.083286 6.691223 46 H 4.596274 5.571340 4.487833 6.010009 3.813367 47 H 2.673975 8.949692 7.716175 9.129642 8.183865 48 H 2.674432 8.046907 6.701363 8.347659 6.076074 36 37 38 39 40 36 H 0.000000 37 H 1.772682 0.000000 38 H 3.981240 4.814958 0.000000 39 H 3.154014 4.696808 2.411451 0.000000 40 H 4.938607 6.139554 6.048132 4.950063 0.000000 41 H 4.509197 6.277176 4.766108 2.499706 4.298822 42 H 6.394036 7.165137 4.507701 5.347714 4.645844 43 H 6.816186 5.598941 6.649651 8.330721 9.349837 44 H 7.243643 8.325586 3.664659 4.648417 7.101758 45 H 7.994398 6.724541 7.459680 9.303411 11.183299 46 H 5.521771 4.925261 4.375046 6.000547 9.483234 47 H 9.726672 8.519939 8.823913 10.743074 13.285948 48 H 7.838825 7.201600 6.447500 8.069064 11.912548 41 42 43 44 45 41 H 0.000000 42 H 6.221013 0.000000 43 H 10.472513 7.596477 0.000000 44 H 5.774370 4.165684 9.282486 0.000000 45 H 11.649089 9.220810 2.256047 10.099061 0.000000 46 H 8.467108 7.983002 4.790089 7.425216 4.296128 47 H 13.195939 11.116602 4.702624 11.273475 2.453490 48 H 10.509262 10.136497 6.340812 8.972940 4.958561 46 47 48 46 H 0.000000 47 H 4.956966 0.000000 48 H 2.480793 4.304538 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757905 0.0625076 0.0596636 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1247725633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000003 -0.000067 0.000017 Rot= 1.000000 -0.000029 -0.000003 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1633 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2420 658. Error on total polarization charges = 0.00971 SCF Done: E(RPBE1PBE) = -1793.74924295 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015553 -0.000003983 -0.000037043 2 9 0.000002850 -0.000001002 -0.000004328 3 9 -0.000016959 -0.000001020 -0.000001821 4 8 0.000003197 -0.000000929 -0.000010604 5 7 -0.000005238 0.000025655 0.000048355 6 7 0.000008456 0.000000598 0.000017393 7 7 0.000001992 0.000002854 -0.000005904 8 7 0.000030889 -0.000007050 -0.000002357 9 7 -0.000023480 -0.000011009 0.000014135 10 6 0.000003363 -0.000030822 0.000026221 11 6 -0.000000839 0.000024534 -0.000010281 12 6 -0.000002089 -0.000003294 -0.000023650 13 6 -0.000006439 0.000004411 -0.000037915 14 6 -0.000003184 -0.000003462 -0.000005111 15 6 0.000005695 -0.000003407 0.000026887 16 6 0.000005336 -0.000005581 0.000026925 17 6 0.000012347 0.000005560 0.000013661 18 6 -0.000013613 0.000004313 -0.000011480 19 6 -0.000016352 0.000001572 -0.000014292 20 6 -0.000022804 -0.000005972 0.000004413 21 6 -0.000006006 -0.000032637 -0.000023621 22 6 0.000011826 -0.000004542 0.000007582 23 6 0.000033729 0.000008325 0.000003806 24 6 0.000007758 -0.000004755 -0.000004592 25 6 -0.000018111 0.000004978 0.000007523 26 6 0.000005758 0.000011253 -0.000018261 27 6 -0.000003516 -0.000004447 0.000003441 28 6 -0.000028719 -0.000006508 -0.000005882 29 6 0.000008448 -0.000002757 0.000016697 30 6 0.000000435 -0.000003353 0.000001877 31 6 0.000031338 0.000024128 -0.000027783 32 1 0.000005319 -0.000008285 0.000005235 33 1 0.000002236 -0.000000431 -0.000000996 34 1 -0.000002416 -0.000003796 0.000008803 35 1 -0.000002491 0.000003959 0.000001439 36 1 -0.000004936 0.000001286 -0.000005107 37 1 0.000000488 -0.000001939 -0.000006179 38 1 0.000003648 0.000013845 0.000000242 39 1 0.000002463 0.000002774 0.000003488 40 1 0.000004188 -0.000001700 0.000002058 41 1 0.000001352 0.000003935 0.000002767 42 1 -0.000004158 0.000007911 0.000011081 43 1 0.000003340 -0.000004332 -0.000004235 44 1 -0.000001887 0.000003676 0.000006550 45 1 0.000000616 -0.000003805 0.000007952 46 1 -0.000001477 0.000002572 -0.000002797 47 1 0.000003855 -0.000001064 -0.000000159 48 1 -0.000000658 0.000003742 -0.000004133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048355 RMS 0.000012917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029843 RMS 0.000006335 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= -5.88D-08 DEPred=-5.38D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.65D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00109 0.00319 0.00382 0.00473 0.00721 Eigenvalues --- 0.00820 0.01006 0.01295 0.01515 0.01691 Eigenvalues --- 0.01754 0.01803 0.01959 0.02001 0.02062 Eigenvalues --- 0.02073 0.02136 0.02142 0.02172 0.02177 Eigenvalues --- 0.02181 0.02182 0.02196 0.02211 0.02216 Eigenvalues --- 0.02238 0.02245 0.02270 0.02276 0.02284 Eigenvalues --- 0.02407 0.02506 0.02563 0.02666 0.02886 Eigenvalues --- 0.03524 0.03902 0.04885 0.04980 0.05369 Eigenvalues --- 0.05624 0.05642 0.05700 0.05888 0.05975 Eigenvalues --- 0.06790 0.08090 0.08553 0.09374 0.12773 Eigenvalues --- 0.14680 0.15875 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16050 0.16081 0.16261 0.16426 0.17162 Eigenvalues --- 0.17811 0.18970 0.21052 0.21982 0.22337 Eigenvalues --- 0.22679 0.23428 0.23575 0.23959 0.24204 Eigenvalues --- 0.24401 0.24754 0.24838 0.24983 0.24996 Eigenvalues --- 0.25030 0.25264 0.25650 0.25957 0.26431 Eigenvalues --- 0.27510 0.27871 0.29188 0.29878 0.31272 Eigenvalues --- 0.31846 0.33376 0.33759 0.34425 0.34467 Eigenvalues --- 0.34503 0.34542 0.34774 0.34979 0.35151 Eigenvalues --- 0.35394 0.35406 0.35469 0.35482 0.35533 Eigenvalues --- 0.35616 0.35676 0.35861 0.35937 0.36080 Eigenvalues --- 0.36629 0.41302 0.41690 0.42384 0.42866 Eigenvalues --- 0.43053 0.43726 0.45360 0.46181 0.46476 Eigenvalues --- 0.46756 0.47340 0.47573 0.47651 0.47849 Eigenvalues --- 0.48135 0.48731 0.49614 0.49833 0.52627 Eigenvalues --- 0.53409 0.54816 0.56908 0.59912 0.61207 Eigenvalues --- 0.63278 0.65500 1.27964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.99928598D-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: 1.98672 -0.63716 -0.32052 -0.02905 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00116749 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30227 -0.00003 0.00015 -0.00010 0.00005 3.30232 R2 3.23315 0.00001 -0.00005 0.00003 -0.00002 3.23313 R3 2.55246 -0.00000 0.00004 -0.00002 0.00003 2.55249 R4 2.53026 0.00002 -0.00002 0.00003 0.00001 2.53027 R5 2.65321 0.00002 -0.00009 0.00006 -0.00004 2.65318 R6 1.84532 0.00001 -0.00003 0.00003 -0.00001 1.84532 R7 2.55005 0.00002 -0.00003 0.00002 -0.00001 2.55004 R8 2.73619 0.00001 -0.00001 0.00002 0.00001 2.73620 R9 2.53426 -0.00002 0.00001 -0.00002 -0.00001 2.53426 R10 2.45305 -0.00001 -0.00004 0.00001 -0.00004 2.45301 R11 2.60086 -0.00002 0.00006 -0.00004 0.00003 2.60089 R12 2.49977 -0.00000 -0.00002 0.00001 -0.00001 2.49975 R13 2.50058 -0.00000 -0.00000 -0.00000 -0.00001 2.50057 R14 2.55585 -0.00002 0.00005 -0.00004 0.00001 2.55586 R15 2.19695 -0.00003 0.00001 -0.00001 -0.00001 2.19694 R16 2.94803 -0.00001 0.00003 -0.00005 -0.00002 2.94801 R17 2.92110 -0.00000 -0.00003 0.00001 -0.00002 2.92108 R18 2.89771 -0.00000 -0.00002 0.00000 -0.00002 2.89769 R19 2.89046 0.00001 -0.00001 0.00001 -0.00000 2.89046 R20 2.84321 0.00000 -0.00002 0.00000 -0.00002 2.84319 R21 2.06818 0.00000 0.00001 0.00001 0.00001 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06565 R23 2.05974 0.00001 -0.00001 0.00002 0.00001 2.05975 R24 2.63625 0.00001 -0.00007 0.00003 -0.00004 2.63621 R25 2.63857 -0.00002 0.00005 -0.00003 0.00002 2.63859 R26 2.06166 -0.00000 0.00001 -0.00000 0.00000 2.06166 R27 2.06546 0.00001 0.00001 0.00001 0.00001 2.06548 R28 2.06554 0.00000 0.00001 -0.00000 0.00001 2.06555 R29 2.61646 0.00001 0.00003 -0.00000 0.00003 2.61649 R30 2.62877 0.00001 -0.00004 0.00002 -0.00002 2.62875 R31 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R32 2.59434 0.00000 -0.00002 0.00001 -0.00001 2.59433 R33 2.77709 0.00000 -0.00003 0.00001 -0.00002 2.77707 R34 2.62025 -0.00001 -0.00004 0.00000 -0.00004 2.62021 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61860 -0.00001 0.00005 -0.00002 0.00002 2.61863 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04318 0.00000 0.00000 0.00000 0.00001 2.04319 R39 2.04219 0.00000 -0.00000 -0.00000 -0.00000 2.04219 R40 2.65069 -0.00001 -0.00000 -0.00000 -0.00001 2.65068 R41 2.64984 -0.00001 -0.00001 -0.00000 -0.00002 2.64982 R42 2.04361 0.00000 -0.00000 0.00000 -0.00000 2.04361 R43 2.61623 -0.00001 0.00003 -0.00002 0.00000 2.61623 R44 2.05024 0.00001 -0.00000 0.00002 0.00001 2.05025 R45 2.61789 0.00000 0.00000 0.00000 0.00001 2.61790 R46 2.04880 0.00000 0.00001 0.00000 0.00001 2.04881 R47 2.64994 -0.00000 -0.00003 0.00000 -0.00002 2.64992 R48 2.04983 0.00000 -0.00001 0.00001 -0.00000 2.04982 R49 2.64781 -0.00001 0.00000 -0.00001 -0.00001 2.64780 R50 2.05007 0.00000 -0.00001 0.00001 -0.00000 2.05006 R51 2.69945 0.00001 0.00001 0.00002 0.00002 2.69947 A1 1.56344 0.00000 -0.00003 0.00001 -0.00001 1.56343 A2 1.86975 0.00001 0.00008 0.00004 0.00011 1.86987 A3 2.09760 -0.00001 -0.00003 -0.00003 -0.00006 2.09755 A4 1.91080 -0.00000 0.00001 -0.00001 0.00000 1.91080 A5 2.27405 0.00001 0.00003 0.00003 0.00006 2.27411 A6 1.95593 0.00001 0.00004 -0.00001 0.00003 1.95596 A7 1.79330 0.00000 0.00001 -0.00000 0.00001 1.79331 A8 1.79120 0.00002 0.00000 0.00000 0.00000 1.79121 A9 1.87370 -0.00000 0.00005 -0.00001 0.00004 1.87374 A10 1.90492 -0.00000 0.00007 0.00000 0.00007 1.90499 A11 1.93187 0.00000 -0.00003 0.00001 -0.00002 1.93185 A12 1.91949 0.00001 -0.00008 0.00006 -0.00002 1.91947 A13 1.90816 -0.00000 -0.00004 0.00000 -0.00004 1.90812 A14 1.92506 -0.00001 0.00002 -0.00006 -0.00003 1.92503 A15 1.94130 -0.00001 0.00004 -0.00006 -0.00002 1.94128 A16 1.96911 0.00000 0.00001 0.00003 0.00004 1.96915 A17 1.85538 0.00001 -0.00005 0.00006 0.00001 1.85539 A18 1.91989 0.00001 -0.00005 0.00006 0.00001 1.91990 A19 1.90133 -0.00000 0.00000 -0.00002 -0.00002 1.90131 A20 1.87341 -0.00001 0.00004 -0.00007 -0.00002 1.87339 A21 1.94430 0.00000 0.00001 0.00000 0.00002 1.94431 A22 1.89358 -0.00000 -0.00005 0.00002 -0.00003 1.89354 A23 1.87767 -0.00000 0.00005 -0.00003 0.00003 1.87770 A24 1.89555 0.00000 0.00003 0.00000 0.00003 1.89558 A25 1.94567 -0.00000 -0.00004 -0.00000 -0.00004 1.94563 A26 1.90618 0.00000 -0.00001 0.00000 -0.00001 1.90617 A27 2.14733 -0.00002 0.00011 -0.00008 0.00002 2.14735 A28 2.10607 0.00001 -0.00006 0.00005 -0.00001 2.10605 A29 2.02978 0.00001 -0.00005 0.00004 -0.00001 2.02977 A30 1.92433 -0.00001 0.00001 -0.00002 -0.00001 1.92432 A31 1.93078 0.00000 0.00004 -0.00002 0.00002 1.93080 A32 1.92021 0.00001 -0.00000 0.00003 0.00002 1.92023 A33 1.89980 0.00000 -0.00001 -0.00000 -0.00001 1.89979 A34 1.89658 0.00000 -0.00003 0.00001 -0.00002 1.89656 A35 1.89142 -0.00000 -0.00001 0.00001 -0.00001 1.89141 A36 1.98251 0.00000 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0.00009 -0.00020 -3.11786 D61 1.06317 0.00000 -0.00031 0.00012 -0.00019 1.06297 D62 -1.02608 0.00000 -0.00033 0.00011 -0.00022 -1.02630 D63 1.92370 0.00001 0.00025 0.00020 0.00045 1.92415 D64 -1.24560 0.00001 0.00034 0.00009 0.00043 -1.24517 D65 -2.18069 -0.00000 0.00027 0.00019 0.00046 -2.18023 D66 0.93320 -0.00000 0.00036 0.00008 0.00044 0.93363 D67 -0.11439 -0.00000 0.00027 0.00015 0.00043 -0.11397 D68 2.99949 -0.00000 0.00036 0.00005 0.00040 2.99989 D69 -0.00080 -0.00000 0.00010 -0.00010 -0.00000 -0.00080 D70 -3.14158 -0.00000 0.00008 -0.00009 -0.00000 -3.14159 D71 3.13605 0.00000 0.00004 -0.00001 0.00003 3.13608 D72 -0.00473 -0.00000 0.00002 0.00000 0.00003 -0.00470 D73 3.14083 0.00000 -0.00008 0.00008 0.00000 3.14083 D74 0.00767 0.00000 -0.00011 0.00009 -0.00002 0.00765 D75 0.00386 -0.00000 -0.00003 -0.00000 -0.00003 0.00383 D76 -3.12930 -0.00000 -0.00005 -0.00000 -0.00005 -3.12935 D77 -3.13865 -0.00000 -0.00002 0.00000 -0.00001 -3.13866 D78 0.00300 -0.00000 0.00000 -0.00001 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-0.00002 -3.14014 D97 3.14081 -0.00000 -0.00001 0.00001 -0.00000 3.14081 D98 -0.00230 -0.00000 0.00003 -0.00002 0.00001 -0.00229 D99 -0.00200 0.00000 -0.00000 0.00002 0.00002 -0.00198 D100 3.13808 0.00000 0.00003 -0.00001 0.00002 3.13810 D101 -3.13682 0.00000 -0.00011 0.00001 -0.00010 -3.13692 D102 0.01185 -0.00000 -0.00026 0.00001 -0.00025 0.01160 D103 0.00436 -0.00000 -0.00012 -0.00000 -0.00013 0.00424 D104 -3.13016 -0.00000 -0.00027 0.00000 -0.00027 -3.13043 D105 3.13773 -0.00000 0.00008 -0.00001 0.00008 3.13780 D106 -0.00192 -0.00000 0.00008 -0.00001 0.00007 -0.00185 D107 -0.00347 0.00000 0.00010 0.00000 0.00010 -0.00337 D108 3.14007 0.00000 0.00009 0.00000 0.00009 3.14016 D109 -0.00229 0.00000 0.00006 0.00001 0.00007 -0.00222 D110 -3.14046 -0.00000 -0.00001 -0.00001 -0.00001 -3.14047 D111 3.13234 0.00000 0.00021 0.00001 0.00021 3.13255 D112 -0.00582 0.00000 0.00014 -0.00001 0.00013 -0.00570 D113 0.00051 -0.00000 -0.00001 -0.00001 -0.00002 0.00050 D114 -3.13985 -0.00000 -0.00003 0.00000 -0.00003 -3.13988 D115 3.14013 -0.00000 -0.00000 -0.00001 -0.00001 3.14012 D116 -0.00023 -0.00000 -0.00003 0.00000 -0.00002 -0.00026 D117 -0.00074 -0.00000 0.00003 -0.00002 0.00001 -0.00072 D118 -3.14097 -0.00000 -0.00000 -0.00003 -0.00003 -3.14100 D119 3.13744 0.00000 0.00010 -0.00000 0.00010 3.13754 D120 -0.00279 0.00000 0.00006 -0.00001 0.00005 -0.00274 D121 0.00162 0.00000 -0.00006 0.00002 -0.00004 0.00158 D122 -3.14133 0.00000 -0.00002 0.00003 0.00000 -3.14133 D123 -3.14120 -0.00000 -0.00003 0.00000 -0.00003 -3.14122 D124 -0.00097 0.00000 0.00000 0.00001 0.00002 -0.00095 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.007382 0.000006 NO RMS Displacement 0.001167 0.000004 NO Predicted change in Energy=-4.734643D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749635 -1.699392 2.572130 2 9 0 -3.565688 -1.113729 1.737734 3 9 0 -6.998466 -1.097981 -1.436493 4 8 0 -0.862033 0.279801 -1.255207 5 7 0 -2.127433 2.034871 0.723991 6 7 0 1.548389 -1.023612 0.235550 7 7 0 -1.823865 2.734130 -0.389483 8 7 0 -3.504664 3.735084 0.727954 9 7 0 8.644836 0.941760 -1.675152 10 6 0 -1.552744 -0.212144 -0.136221 11 6 0 -0.885790 -1.564117 0.265031 12 6 0 -1.428163 0.802756 1.023031 13 6 0 -3.028568 -0.454940 -0.474283 14 6 0 -0.803113 -2.516687 -0.928847 15 6 0 0.477713 -1.383870 0.874983 16 6 0 -3.962544 -0.890100 0.466147 17 6 0 -3.505301 -0.250093 -1.770571 18 6 0 2.649115 -0.968445 1.059957 19 6 0 -5.297643 -1.113337 0.175012 20 6 0 -4.836707 -0.460866 -2.114115 21 6 0 -3.131304 2.642070 1.373629 22 6 0 2.401438 -1.302990 2.368195 23 6 0 -5.712068 -0.889424 -1.129081 24 6 0 3.944186 -0.567255 0.492990 25 6 0 -2.679624 3.741809 -0.343742 26 6 0 5.123184 -0.594965 1.252404 27 6 0 4.010986 -0.143730 -0.842076 28 6 0 6.332452 -0.207609 0.700743 29 6 0 5.215400 0.245250 -1.405307 30 6 0 6.385373 0.216283 -0.634881 31 6 0 7.630984 0.616193 -1.208582 32 1 0 -1.529262 -2.008954 1.030443 33 1 0 -0.370088 1.032331 1.173444 34 1 0 -1.843914 0.404455 1.948530 35 1 0 -0.146312 -2.104397 -1.696226 36 1 0 -1.793664 -2.678570 -1.361583 37 1 0 -0.404534 -3.483103 -0.609607 38 1 0 -1.058596 1.234254 -1.317918 39 1 0 -2.797420 0.077079 -2.523761 40 1 0 -5.986039 -1.449689 0.941033 41 1 0 -5.194558 -0.298839 -3.124557 42 1 0 -3.545428 2.263360 2.297800 43 1 0 3.084231 -1.333853 3.205281 44 1 0 -2.699448 4.504349 -1.110311 45 1 0 5.103313 -0.927988 2.284782 46 1 0 3.099997 -0.123542 -1.429565 47 1 0 7.238734 -0.233692 1.296219 48 1 0 5.256616 0.572892 -2.438672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434098 0.000000 3 F 8.744359 4.675460 0.000000 4 O 4.600347 4.267244 6.291817 0.000000 5 N 5.063384 3.606929 6.181376 2.932360 0.000000 6 N 2.560135 5.330896 8.709190 3.119515 4.806721 7 N 5.920319 4.729166 6.523634 2.774587 1.349423 8 N 7.143779 4.953218 6.344289 4.780733 2.188036 9 N 9.346084 12.844053 15.777528 9.539135 11.090201 10 C 3.853314 2.894219 5.668448 1.404002 2.473724 11 C 2.831188 3.090883 6.362175 2.389921 3.834715 12 C 3.661046 2.958501 6.378898 2.405068 1.447934 13 C 5.010401 2.369709 4.135146 2.417346 2.906384 14 C 3.916100 4.087880 6.375957 2.816084 5.020197 15 C 1.747514 4.143236 7.830575 3.016692 4.300858 16 C 5.224437 1.350717 3.588882 3.734287 3.462596 17 C 6.250120 3.613546 3.610086 2.744678 3.652728 18 C 2.535542 6.253340 9.966185 4.387056 5.652274 19 C 6.531402 2.332760 2.343071 4.864257 4.501425 20 C 7.396084 4.108340 2.353357 4.133322 4.650132 21 C 5.945282 3.798327 6.069572 4.200081 1.341072 22 C 1.710899 6.003323 10.142774 5.126842 5.861348 23 C 7.490569 3.588298 1.338961 4.990575 4.983471 24 C 3.976143 7.631921 11.124127 5.183959 6.609764 25 C 7.061784 5.356669 6.577999 4.014960 2.087727 26 C 4.699933 8.717864 12.426487 6.547988 7.730893 27 C 4.971247 8.062400 11.066705 4.908805 6.699183 28 C 6.074154 9.993476 13.530481 7.471541 8.752081 29 C 6.288458 9.425128 12.287545 6.079384 7.851997 30 C 6.761381 10.316096 13.472083 7.274182 8.810316 31 C 8.185884 11.706360 14.731298 8.499804 10.048592 32 H 2.768754 2.334249 6.068594 3.302694 4.099298 33 H 3.266866 3.890483 7.435415 2.589721 2.072525 34 H 3.397285 2.305173 6.347054 3.353142 2.058673 35 H 4.380138 4.946275 6.930538 2.528073 5.188048 36 H 4.785526 3.898020 5.440022 3.103420 5.165032 37 H 3.825857 4.595306 7.060629 3.845198 5.932530 38 H 5.196966 4.597341 6.382432 0.976499 2.439835 39 H 6.457984 4.490946 4.495743 2.322939 3.850939 40 H 6.934849 2.570156 2.607937 5.836955 5.203663 41 H 8.351480 5.192219 2.596589 4.753953 5.446539 42 H 5.850318 3.423275 6.096476 4.874318 2.130678 43 H 2.446393 6.813484 11.102363 6.170318 6.683303 44 H 7.996434 6.358029 7.069233 4.609110 3.128928 45 H 4.430818 8.688230 12.662142 7.040997 7.968582 46 H 4.901130 7.446046 10.145370 3.986323 6.051659 47 H 6.773820 10.849190 14.522829 8.508576 9.653958 48 H 7.112264 9.905559 12.408997 6.238939 8.164803 6 7 8 9 10 6 N 0.000000 7 N 5.087572 0.000000 8 N 6.958520 2.252922 0.000000 9 N 7.607432 10.698562 12.695980 0.000000 10 C 3.227030 2.969542 4.487471 10.377400 0.000000 11 C 2.493640 4.447842 5.929109 10.043732 1.560020 12 C 3.579889 2.425280 3.605201 10.429037 1.545771 13 C 4.666453 3.410084 4.385014 11.817835 1.533393 14 C 3.019049 5.376237 7.009138 10.088685 2.549730 15 C 1.298078 4.884062 6.487267 8.866433 2.553083 16 C 5.517371 4.294309 4.655161 12.918471 2.574802 17 C 5.492052 3.693267 4.703644 12.208826 2.546570 18 C 1.376331 5.984771 7.752574 6.861368 4.433785 19 C 6.846888 5.214287 5.198818 14.214051 3.864361 20 C 6.826937 4.718006 5.240010 13.561418 3.841659 21 C 6.052435 2.196915 1.323244 12.282654 3.594166 22 C 2.313854 6.461912 7.934395 7.769658 4.805996 23 C 7.388807 5.366123 5.450439 14.483512 4.329487 24 C 2.452423 6.704350 8.605271 5.392038 5.544209 25 C 6.396945 1.322812 1.352505 11.741223 4.116632 26 C 3.741242 7.876557 9.667685 4.830543 6.829557 27 C 2.828401 6.521687 8.602045 4.831653 5.608743 28 C 4.875400 8.738875 10.597850 3.508995 7.929492 29 C 4.213003 7.535096 9.631680 3.509839 6.901273 30 C 5.068669 8.590190 10.585467 2.591072 7.965294 31 C 6.463161 9.723721 11.725200 1.162573 9.283155 32 H 3.327865 4.959822 6.081751 10.933399 2.142472 33 H 2.964304 2.729895 4.162800 9.454710 2.159309 34 H 4.059729 3.300620 3.916757 11.110070 2.193436 35 H 2.787806 5.285178 7.159240 9.303966 2.827064 36 H 4.056974 5.499383 6.959070 11.052936 2.764564 37 H 3.252275 6.380983 7.968821 10.129457 3.498808 38 H 3.782538 1.922825 4.052529 9.714409 1.932009 39 H 5.264159 3.544414 4.945184 11.506216 2.707991 40 H 7.579370 6.049653 5.751913 15.054101 4.727166 41 H 7.568550 5.295385 5.828390 13.970278 4.711738 42 H 6.403439 3.225971 2.152220 12.889278 4.002919 43 H 3.357731 7.318484 8.674376 7.740631 5.824552 44 H 7.100269 2.102360 2.149270 11.903943 4.950665 45 H 4.104386 8.279409 9.912882 5.631999 7.118764 46 H 2.447493 5.787269 7.947668 5.651585 4.829968 47 H 5.842005 9.684021 11.467114 3.491111 8.907437 48 H 4.842648 7.681364 9.838039 3.492715 7.230833 11 12 13 14 15 11 C 0.000000 12 C 2.543781 0.000000 13 C 2.523560 2.526866 0.000000 14 C 1.529564 3.901182 3.067585 0.000000 15 C 1.504550 2.904413 3.870069 2.485476 0.000000 16 C 3.156130 3.098221 1.395021 3.817564 4.486294 17 C 3.568217 3.636923 1.396280 3.625985 4.914143 18 C 3.671823 4.445527 5.903699 4.274373 2.218508 19 C 4.435736 4.400390 2.450260 4.836186 5.823907 20 C 4.742072 4.801730 2.440994 4.679866 6.166823 21 C 4.895236 2.531143 3.607881 6.110208 5.429718 22 C 3.911183 4.572688 6.187393 4.755280 2.436584 23 C 5.068700 5.083985 2.796195 5.175511 6.524886 24 C 4.937040 5.569560 7.040421 5.325294 3.581789 25 C 5.633941 3.474515 4.213254 6.559909 6.142202 26 C 6.166192 6.702714 8.333794 6.600899 4.727073 27 C 5.217432 5.827417 7.056022 5.367868 4.119497 28 C 7.357512 7.832742 9.437720 7.674874 5.974271 29 C 6.579389 7.095390 8.325868 6.639112 5.504492 30 C 7.539859 8.008992 9.439206 7.696095 6.304016 31 C 8.914075 9.331830 10.738369 9.001510 7.714323 32 H 1.094437 2.813538 2.631935 2.150325 2.107806 33 H 2.798697 1.093092 3.463308 4.147610 2.577959 34 H 2.761784 1.089973 2.830546 4.230323 3.120988 35 H 2.164545 4.181990 3.538538 1.090982 2.742203 36 H 2.170740 4.235518 2.693848 1.093004 3.440585 37 H 2.163124 4.699140 4.009194 1.093041 2.718298 38 H 3.219701 2.408903 2.728716 3.779710 3.744814 39 H 3.758352 3.870556 2.129984 3.639867 4.940883 40 H 5.146126 5.084729 3.426263 5.612277 6.464424 41 H 5.626341 5.709793 3.426343 5.387465 7.024832 42 H 5.084821 2.870751 3.916726 6.385952 5.613587 43 H 4.945620 5.448762 7.188741 5.796684 3.496674 44 H 6.481297 4.457478 5.010729 7.274886 6.979031 45 H 6.352434 6.873694 8.600216 6.909215 4.857113 46 H 4.564363 5.232350 6.211417 4.605663 3.711568 47 H 8.297064 8.732923 10.421186 8.650682 6.871081 48 H 7.043151 7.531434 8.576686 6.967452 6.135726 16 17 18 19 20 16 C 0.000000 17 C 2.370988 0.000000 18 C 6.638733 6.812103 0.000000 19 C 1.384589 2.782620 7.997192 0.000000 20 C 2.757927 1.391075 8.146773 2.424517 0.000000 21 C 3.740415 4.288411 6.822569 4.498087 4.970007 22 C 6.654962 7.288864 1.372863 8.007613 8.555175 23 C 2.367612 2.385388 8.643351 1.386558 1.385717 24 C 7.913363 7.792250 1.469563 9.263408 9.160371 25 C 4.874052 4.318896 7.249298 5.540358 5.044770 26 C 9.124459 9.149211 2.509490 10.489191 10.514317 27 C 8.114536 7.574166 2.480439 9.414095 8.944291 28 C 10.320260 10.143500 3.778211 11.677151 11.521184 29 C 9.435360 8.742392 3.759841 10.717614 10.101776 30 C 10.464976 9.966581 4.270326 11.786292 11.339389 31 C 11.810314 11.184057 5.698804 13.116974 12.546848 32 H 2.736992 3.852791 4.306084 3.966685 4.819130 33 H 4.135426 4.487917 3.623751 5.466403 5.743551 34 H 2.891699 4.125573 4.781394 4.168609 5.119637 35 H 4.551264 3.837549 4.086727 5.569556 4.987548 36 H 3.353097 2.999079 5.341036 4.133879 3.839874 37 H 4.532146 4.627628 4.293683 5.493081 5.571501 38 H 4.016053 2.897335 4.924763 5.070459 4.216811 39 H 3.351492 1.084174 6.603097 3.866728 2.148462 40 H 2.152484 3.865991 8.649371 1.083425 3.410669 41 H 3.841953 2.165466 8.915252 3.400175 1.084114 42 H 3.670592 4.782332 7.095715 4.356440 5.343576 43 H 7.573427 8.327999 2.219293 8.915547 9.581197 44 H 5.760271 4.867244 7.954161 6.321477 5.498078 45 H 9.246547 9.540109 2.743160 10.614395 10.879914 46 H 7.352606 6.615305 2.667372 8.606668 7.973310 47 H 11.251156 11.173171 4.654061 12.617117 12.549832 48 H 9.776054 8.825807 4.627655 11.003050 10.151314 21 22 23 24 25 21 C 0.000000 22 C 6.867597 0.000000 23 C 5.039379 8.844826 0.000000 24 C 7.819069 2.537277 9.796844 0.000000 25 C 2.088733 7.656487 5.591135 7.946257 0.000000 26 C 8.867337 3.025589 11.097786 1.402681 9.068578 27 C 7.980121 3.773641 9.755830 1.402226 7.753064 28 C 9.906368 4.408302 12.201786 2.424113 9.894764 29 C 9.117823 4.955275 10.989693 2.424806 8.699669 30 C 10.024255 5.215208 12.157915 2.800967 9.730789 31 C 11.251615 6.620027 13.427965 4.229466 10.808611 32 H 4.931160 4.211694 4.838673 5.685594 6.023537 33 H 3.202444 3.816086 6.126297 4.651306 3.870023 34 H 2.644769 4.595052 5.109640 6.046893 4.134108 35 H 6.392428 4.863414 5.724986 4.887498 6.513448 36 H 6.130242 5.779476 4.313814 6.389054 6.560655 37 H 6.991869 4.636127 5.930172 5.350631 7.579318 38 H 3.677294 5.656578 5.118640 5.617175 3.140793 39 H 4.677639 7.270759 3.372601 7.413852 4.265747 40 H 5.007908 8.509294 2.162019 9.979419 6.287661 41 H 5.756704 9.427502 2.144419 9.832361 5.512228 42 H 1.081209 6.934624 5.135941 8.207559 3.148519 43 H 7.602354 1.080681 9.816266 2.946814 8.460492 44 H 3.134413 8.476098 6.178108 8.510559 1.081429 45 H 9.021332 2.729051 11.341447 2.164307 9.449352 46 H 7.371270 4.037581 8.850388 2.146102 7.037327 47 H 10.761677 5.068724 13.192245 3.407417 10.810546 48 H 9.443111 5.897199 11.142955 3.408380 8.798561 26 27 28 29 30 26 C 0.000000 27 C 2.414010 0.000000 28 C 1.384451 2.788113 0.000000 29 C 2.788888 1.385333 2.426589 0.000000 30 C 2.411035 2.410447 1.402275 1.401154 0.000000 31 C 3.716506 3.717015 2.451603 2.451805 1.428499 32 H 6.804680 6.138382 8.072180 7.516966 8.388470 33 H 5.729778 4.963793 6.832637 6.202187 7.040754 34 H 7.072757 6.509058 8.293646 7.817128 8.627316 35 H 6.224177 4.675137 7.163633 5.861180 7.012482 36 H 7.682260 6.355255 8.740286 7.594578 8.706602 37 H 6.508770 5.540963 7.604792 6.790980 7.732330 38 H 6.940245 5.275028 7.796252 6.352070 7.544235 39 H 8.800399 7.016495 9.686745 8.092249 9.376083 40 H 11.146405 10.238433 12.383284 11.569372 12.582162 41 H 11.211658 9.485558 12.145501 10.564993 11.855742 42 H 9.187366 8.529495 10.306735 9.723059 10.555185 43 H 2.918392 4.319301 4.253478 5.319113 5.295970 44 H 9.632186 8.167405 10.346869 8.992873 10.057212 45 H 1.084944 3.403745 2.130471 3.873733 3.387841 46 H 3.392415 1.084182 3.872214 2.147446 3.397160 47 H 2.146623 3.872823 1.084721 3.409033 2.158668 48 H 3.873724 2.148083 3.409184 1.084846 2.157527 31 32 33 34 35 31 C 0.000000 32 H 9.788500 0.000000 33 H 8.358491 3.257845 0.000000 34 H 9.989289 2.601238 1.779650 0.000000 35 H 8.253832 3.058820 4.257246 4.739244 0.000000 36 H 9.985132 2.498015 4.714204 4.523761 1.776353 37 H 9.040606 2.475457 4.854853 4.871241 1.774330 38 H 8.712219 4.031715 2.592624 3.460488 3.481662 39 H 10.524825 4.311858 4.524795 4.584510 3.531576 40 H 13.939585 4.492620 6.144375 4.648666 6.440977 41 H 13.000106 5.798526 6.596995 6.120265 5.548419 42 H 11.828781 4.891195 3.586418 2.544143 6.825213 43 H 6.630070 5.144900 4.653977 5.374733 5.920718 44 H 11.038354 6.955235 4.764071 5.186288 7.108961 45 H 4.580088 6.836147 5.919125 7.081839 6.692602 46 H 4.596290 5.571037 4.489230 6.011037 3.812272 47 H 2.673984 8.949857 7.714405 9.128376 8.184935 48 H 2.674438 8.046666 6.702109 8.348260 6.075420 36 37 38 39 40 36 H 0.000000 37 H 1.772688 0.000000 38 H 3.981511 4.814869 0.000000 39 H 3.154645 4.697317 2.411767 0.000000 40 H 4.938441 6.139418 6.048645 4.950062 0.000000 41 H 4.509687 6.277646 4.766603 2.499708 4.298828 42 H 6.393937 7.165198 4.507417 5.346661 4.645872 43 H 6.816037 5.598582 6.649625 8.331054 9.349333 44 H 7.244164 8.325667 3.664562 4.648458 7.103539 45 H 7.995550 6.726253 7.458141 9.303431 11.182646 46 H 5.520934 4.923486 4.376068 6.001420 9.483378 47 H 9.727567 8.521173 8.822373 10.743054 13.285309 48 H 7.838276 7.200361 6.447898 8.069731 11.912621 41 42 43 44 45 41 H 0.000000 42 H 6.219843 0.000000 43 H 10.472652 7.597094 0.000000 44 H 5.775239 4.165686 9.282235 0.000000 45 H 11.649160 9.218763 2.255823 10.095546 0.000000 46 H 8.467784 7.984499 4.790291 7.426497 4.296136 47 H 13.195994 11.114701 4.702634 11.269777 2.453431 48 H 10.509871 10.137447 6.341067 8.973286 4.958544 46 47 48 46 H 0.000000 47 H 4.956932 0.000000 48 H 2.480791 4.304507 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757636 0.0625125 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1200219202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000024 -0.000118 0.000014 Rot= 1.000000 -0.000044 -0.000005 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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3488 3062. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2417 765. Error on total polarization charges = 0.00971 SCF Done: E(RPBE1PBE) = -1793.74924300 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021410 0.000004940 -0.000043406 2 9 -0.000002596 0.000001111 -0.000009566 3 9 -0.000014468 -0.000000959 0.000000080 4 8 0.000021030 -0.000003721 -0.000012922 5 7 -0.000007563 0.000011604 0.000040124 6 7 0.000020546 0.000008210 0.000007064 7 7 0.000008713 0.000006617 -0.000011179 8 7 0.000009832 -0.000020376 -0.000020099 9 7 -0.000017829 -0.000000292 0.000009969 10 6 -0.000003208 -0.000033059 0.000033189 11 6 -0.000002702 0.000013940 -0.000010158 12 6 -0.000005963 -0.000002765 -0.000019644 13 6 -0.000008467 0.000011576 -0.000055657 14 6 -0.000001306 -0.000008505 -0.000011654 15 6 0.000001840 -0.000012601 0.000045692 16 6 -0.000008556 -0.000011880 0.000041976 17 6 0.000014555 0.000005862 0.000018763 18 6 -0.000029415 0.000000550 -0.000016429 19 6 0.000000367 0.000001857 0.000000372 20 6 -0.000029186 -0.000006762 0.000006791 21 6 0.000011743 -0.000021688 -0.000003010 22 6 0.000020681 -0.000007918 0.000013607 23 6 0.000032345 0.000012027 -0.000012605 24 6 0.000010765 -0.000001206 -0.000001291 25 6 -0.000015850 0.000018205 0.000022048 26 6 0.000012603 0.000007608 -0.000010560 27 6 -0.000004846 -0.000000084 -0.000010671 28 6 -0.000025144 -0.000008202 0.000005926 29 6 0.000005110 -0.000002059 0.000015259 30 6 0.000002180 0.000006526 -0.000006987 31 6 0.000019670 0.000002915 -0.000018393 32 1 0.000010157 -0.000005364 0.000001380 33 1 0.000000189 0.000000240 -0.000001090 34 1 -0.000001943 -0.000002684 0.000006032 35 1 -0.000001997 0.000003891 0.000000756 36 1 -0.000001955 0.000003808 -0.000002440 37 1 -0.000002257 0.000000503 -0.000004735 38 1 -0.000005367 0.000015375 0.000001112 39 1 0.000003071 0.000001341 0.000002622 40 1 0.000001105 -0.000002562 0.000001245 41 1 0.000000465 0.000003859 0.000000941 42 1 -0.000002455 0.000011266 0.000010705 43 1 0.000004126 -0.000004717 -0.000004942 44 1 -0.000000403 0.000001567 0.000004354 45 1 0.000000526 -0.000003410 0.000003858 46 1 0.000001743 0.000002352 -0.000001275 47 1 0.000004025 -0.000001035 0.000000557 48 1 -0.000002497 0.000004103 -0.000005708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055657 RMS 0.000013872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036513 RMS 0.000006470 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= -4.87D-08 DEPred=-4.73D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.90D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00090 0.00298 0.00371 0.00475 0.00734 Eigenvalues --- 0.00812 0.01004 0.01295 0.01515 0.01713 Eigenvalues --- 0.01737 0.01800 0.01996 0.02005 0.02063 Eigenvalues --- 0.02073 0.02136 0.02142 0.02173 0.02178 Eigenvalues --- 0.02181 0.02183 0.02198 0.02211 0.02216 Eigenvalues --- 0.02238 0.02245 0.02270 0.02276 0.02286 Eigenvalues --- 0.02414 0.02512 0.02578 0.02671 0.02886 Eigenvalues --- 0.03882 0.04424 0.04894 0.04941 0.05481 Eigenvalues --- 0.05620 0.05696 0.05733 0.05917 0.06033 Eigenvalues --- 0.06784 0.08098 0.08538 0.09377 0.12771 Eigenvalues --- 0.14664 0.15935 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16045 0.16075 0.16226 0.16592 0.17209 Eigenvalues --- 0.17831 0.18956 0.20609 0.21989 0.22361 Eigenvalues --- 0.22692 0.23381 0.23629 0.23999 0.24157 Eigenvalues --- 0.24391 0.24698 0.24810 0.24996 0.25006 Eigenvalues --- 0.25096 0.25261 0.25727 0.25871 0.26517 Eigenvalues --- 0.27009 0.27870 0.29111 0.29737 0.31383 Eigenvalues --- 0.31885 0.33364 0.33649 0.34434 0.34469 Eigenvalues --- 0.34510 0.34623 0.34787 0.34906 0.35099 Eigenvalues --- 0.35389 0.35406 0.35448 0.35486 0.35514 Eigenvalues --- 0.35564 0.35630 0.35860 0.35943 0.36239 Eigenvalues --- 0.36366 0.41214 0.41688 0.42392 0.42895 Eigenvalues --- 0.43051 0.43631 0.45379 0.45816 0.46496 Eigenvalues --- 0.46751 0.47250 0.47597 0.47666 0.47755 Eigenvalues --- 0.48301 0.48694 0.49547 0.51291 0.52559 Eigenvalues --- 0.53372 0.55476 0.56907 0.59706 0.61597 Eigenvalues --- 0.63503 0.65683 1.26968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.58187731D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28622 0.19540 -0.48162 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077579 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30232 -0.00004 0.00006 -0.00010 -0.00004 3.30228 R2 3.23313 0.00001 -0.00002 0.00002 0.00000 3.23313 R3 2.55249 -0.00001 0.00002 -0.00003 -0.00000 2.55248 R4 2.53027 0.00001 -0.00000 0.00003 0.00003 2.53030 R5 2.65318 0.00002 -0.00004 0.00006 0.00002 2.65320 R6 1.84532 0.00001 -0.00001 0.00002 0.00001 1.84532 R7 2.55004 0.00002 -0.00001 0.00003 0.00002 2.55006 R8 2.73620 0.00001 -0.00000 0.00001 0.00001 2.73621 R9 2.53426 -0.00001 0.00000 -0.00002 -0.00002 2.53424 R10 2.45301 0.00001 -0.00003 0.00002 -0.00001 2.45301 R11 2.60089 -0.00002 0.00003 -0.00003 -0.00001 2.60088 R12 2.49975 0.00001 -0.00001 0.00001 -0.00000 2.49975 R13 2.50057 -0.00000 -0.00001 0.00001 0.00000 2.50057 R14 2.55586 -0.00002 0.00002 -0.00003 -0.00001 2.55585 R15 2.19694 -0.00002 -0.00000 -0.00001 -0.00001 2.19693 R16 2.94801 -0.00001 -0.00000 -0.00003 -0.00003 2.94798 R17 2.92108 0.00000 -0.00001 -0.00001 -0.00002 2.92106 R18 2.89769 0.00001 -0.00001 0.00001 -0.00000 2.89769 R19 2.89046 0.00001 -0.00000 0.00001 0.00001 2.89046 R20 2.84319 0.00000 -0.00001 0.00001 -0.00000 2.84319 R21 2.06819 -0.00000 0.00001 -0.00000 0.00001 2.06819 R22 2.06565 -0.00000 0.00000 -0.00000 0.00000 2.06565 R23 2.05975 0.00001 0.00000 0.00001 0.00001 2.05976 R24 2.63621 0.00002 -0.00004 0.00004 0.00000 2.63621 R25 2.63859 -0.00002 0.00002 -0.00004 -0.00002 2.63857 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06548 0.00000 0.00001 0.00000 0.00001 2.06549 R28 2.06555 -0.00000 0.00001 -0.00000 0.00000 2.06555 R29 2.61649 -0.00001 0.00002 -0.00001 0.00001 2.61651 R30 2.62875 0.00001 -0.00002 0.00003 0.00001 2.62876 R31 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R32 2.59433 0.00001 -0.00001 0.00002 0.00001 2.59434 R33 2.77707 0.00001 -0.00001 0.00002 0.00000 2.77707 R34 2.62021 0.00000 -0.00003 0.00001 -0.00002 2.62020 R35 2.04738 0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61863 -0.00002 0.00002 -0.00003 -0.00001 2.61862 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00001 2.04319 R39 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R40 2.65068 -0.00000 -0.00001 0.00000 -0.00000 2.65068 R41 2.64982 0.00000 -0.00001 -0.00000 -0.00001 2.64981 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61623 -0.00002 0.00001 -0.00002 -0.00001 2.61622 R44 2.05025 0.00001 0.00001 0.00001 0.00001 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00001 2.61791 R46 2.04881 -0.00000 0.00001 -0.00000 0.00000 2.04881 R47 2.64992 0.00001 -0.00002 0.00001 -0.00001 2.64991 R48 2.04982 0.00000 -0.00000 0.00001 0.00000 2.04983 R49 2.64780 -0.00001 -0.00001 -0.00001 -0.00001 2.64778 R50 2.05006 0.00001 -0.00001 0.00001 0.00000 2.05006 R51 2.69947 0.00000 0.00001 0.00000 0.00002 2.69949 A1 1.56343 0.00001 -0.00001 0.00002 0.00001 1.56344 A2 1.86987 -0.00000 0.00006 -0.00001 0.00005 1.86992 A3 2.09755 -0.00000 -0.00003 -0.00002 -0.00005 2.09750 A4 1.91080 -0.00000 0.00000 -0.00001 -0.00000 1.91080 A5 2.27411 0.00001 0.00003 0.00001 0.00004 2.27416 A6 1.95596 0.00000 0.00003 -0.00002 0.00001 1.95597 A7 1.79331 -0.00000 0.00001 0.00000 0.00001 1.79331 A8 1.79121 0.00002 0.00001 0.00002 0.00002 1.79123 A9 1.87374 -0.00001 0.00003 -0.00001 0.00002 1.87376 A10 1.90499 -0.00000 0.00005 -0.00005 -0.00000 1.90499 A11 1.93185 0.00001 -0.00001 -0.00000 -0.00002 1.93183 A12 1.91947 0.00001 -0.00003 0.00006 0.00003 1.91951 A13 1.90812 0.00000 -0.00003 0.00005 0.00002 1.90814 A14 1.92503 -0.00001 -0.00000 -0.00005 -0.00005 1.92497 A15 1.94128 -0.00001 0.00000 -0.00003 -0.00003 1.94125 A16 1.96915 0.00000 0.00002 0.00001 0.00003 1.96918 A17 1.85539 0.00001 -0.00001 0.00005 0.00004 1.85543 A18 1.91990 0.00001 -0.00001 0.00004 0.00003 1.91993 A19 1.90131 -0.00000 -0.00001 -0.00002 -0.00003 1.90128 A20 1.87339 -0.00001 0.00000 -0.00006 -0.00005 1.87334 A21 1.94431 0.00000 0.00002 -0.00003 -0.00001 1.94430 A22 1.89354 -0.00000 -0.00003 0.00000 -0.00003 1.89352 A23 1.87770 -0.00000 0.00002 -0.00000 0.00002 1.87772 A24 1.89558 -0.00000 0.00002 0.00000 0.00002 1.89560 A25 1.94563 -0.00000 -0.00003 0.00002 -0.00001 1.94562 A26 1.90617 0.00000 -0.00001 0.00001 0.00000 1.90617 A27 2.14735 -0.00002 0.00004 -0.00007 -0.00003 2.14733 A28 2.10605 0.00001 -0.00002 0.00003 0.00001 2.10606 A29 2.02977 0.00001 -0.00002 0.00003 0.00002 2.02979 A30 1.92432 -0.00000 -0.00001 -0.00001 -0.00001 1.92431 A31 1.93080 -0.00000 0.00002 -0.00003 -0.00000 1.93080 A32 1.92023 0.00000 0.00001 0.00001 0.00002 1.92026 A33 1.89979 0.00000 -0.00001 -0.00000 -0.00001 1.89978 A34 1.89656 0.00000 -0.00002 0.00002 -0.00000 1.89656 A35 1.89141 0.00000 -0.00001 0.00001 0.00000 1.89141 A36 1.98249 0.00000 -0.00002 0.00002 0.00000 1.98250 A37 2.10960 -0.00000 -0.00003 -0.00002 -0.00005 2.10955 A38 2.19080 0.00000 0.00005 -0.00000 0.00005 2.19085 A39 2.08240 0.00000 -0.00000 0.00001 0.00001 2.08241 A40 2.04268 0.00001 -0.00002 0.00002 0.00001 2.04269 A41 2.15810 -0.00001 0.00002 -0.00003 -0.00001 2.15809 A42 2.13392 -0.00000 0.00000 -0.00001 -0.00001 2.13392 A43 2.05591 -0.00000 -0.00001 0.00000 -0.00001 2.05590 A44 2.09332 0.00001 0.00001 0.00001 0.00002 2.09334 A45 2.00065 0.00000 -0.00003 0.00002 -0.00001 2.00064 A46 2.07675 0.00000 -0.00002 -0.00000 -0.00002 2.07673 A47 2.20577 -0.00000 0.00005 -0.00002 0.00003 2.20580 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00001 2.04871 A49 2.11071 -0.00000 -0.00002 -0.00001 -0.00003 2.11069 A50 2.12376 0.00000 0.00002 0.00001 0.00003 2.12379 A51 2.06680 -0.00000 0.00001 -0.00002 -0.00000 2.06679 A52 2.12171 -0.00000 -0.00000 -0.00000 -0.00001 2.12170 A53 2.09468 0.00000 -0.00001 0.00002 0.00001 2.09469 A54 1.92712 -0.00000 -0.00001 -0.00000 -0.00001 1.92711 A55 2.14383 0.00002 -0.00002 0.00006 0.00004 2.14387 A56 2.21221 -0.00001 0.00003 -0.00006 -0.00003 2.21218 A57 1.92221 -0.00001 0.00003 -0.00004 -0.00000 1.92220 A58 2.10720 0.00001 -0.00004 0.00003 -0.00001 2.10719 A59 2.25377 0.00000 0.00000 0.00001 0.00001 2.25378 A60 2.06910 -0.00001 0.00002 -0.00003 -0.00001 2.06909 A61 2.08503 -0.00000 -0.00001 -0.00000 -0.00001 2.08502 A62 2.12905 0.00001 -0.00001 0.00003 0.00002 2.12907 A63 2.12523 -0.00000 0.00003 -0.00000 0.00003 2.12526 A64 2.08491 0.00000 -0.00001 0.00000 -0.00001 2.08491 A65 2.07304 0.00000 -0.00002 -0.00000 -0.00002 2.07302 A66 2.00230 -0.00001 -0.00001 -0.00001 -0.00002 2.00228 A67 2.12291 0.00000 0.00002 0.00000 0.00003 2.12294 A68 2.15796 0.00000 -0.00001 0.00001 -0.00001 2.15795 A69 2.10937 0.00000 0.00001 0.00000 0.00001 2.10938 A70 2.10115 0.00000 0.00002 0.00000 0.00003 2.10118 A71 2.07264 -0.00000 -0.00003 -0.00000 -0.00003 2.07261 A72 2.10984 -0.00000 0.00002 -0.00001 0.00001 2.10985 A73 2.07318 0.00000 -0.00001 0.00002 0.00000 2.07318 A74 2.10016 0.00000 -0.00000 -0.00001 -0.00001 2.10015 A75 2.09102 0.00000 0.00001 0.00001 0.00002 2.09104 A76 2.09937 -0.00000 -0.00001 -0.00000 -0.00001 2.09936 A77 2.09279 -0.00000 -0.00000 -0.00000 -0.00001 2.09279 A78 2.09048 0.00000 0.00000 0.00001 0.00002 2.09049 A79 2.10030 -0.00000 0.00001 -0.00002 -0.00001 2.10029 A80 2.09241 -0.00000 -0.00001 0.00001 -0.00000 2.09241 A81 2.09261 -0.00001 -0.00002 -0.00001 -0.00003 2.09258 A82 2.09446 0.00001 0.00001 0.00002 0.00002 2.09448 A83 2.09611 -0.00000 0.00001 -0.00000 0.00001 2.09612 A84 3.14131 -0.00000 -0.00004 -0.00004 -0.00008 3.14124 A85 3.14141 -0.00001 -0.00013 0.00010 -0.00004 3.14137 D1 0.00666 -0.00000 -0.00001 -0.00005 -0.00006 0.00660 D2 3.12362 -0.00000 0.00002 -0.00005 -0.00003 3.12359 D3 -0.00445 0.00000 0.00002 0.00008 0.00009 -0.00435 D4 3.13336 0.00000 0.00013 0.00004 0.00017 3.13353 D5 -2.80780 -0.00000 0.00053 -0.00013 0.00040 -2.80739 D6 -0.72784 0.00001 0.00054 -0.00009 0.00045 -0.72739 D7 1.39403 -0.00001 0.00056 -0.00018 0.00038 1.39440 D8 3.10508 -0.00001 0.00011 -0.00023 -0.00012 3.10496 D9 0.00039 -0.00000 -0.00001 0.00002 0.00000 0.00039 D10 -0.98658 0.00000 -0.00029 0.00009 -0.00019 -0.98677 D11 1.09913 0.00000 -0.00027 0.00008 -0.00019 1.09895 D12 -3.12392 0.00000 -0.00028 0.00009 -0.00019 -3.12410 D13 2.10939 -0.00000 -0.00013 -0.00021 -0.00035 2.10904 D14 -2.08808 -0.00000 -0.00012 -0.00023 -0.00034 -2.08842 D15 -0.02794 -0.00000 -0.00013 -0.00022 -0.00034 -0.02829 D16 -0.00563 0.00001 0.00002 0.00004 0.00006 -0.00557 D17 -3.14008 0.00000 -0.00004 0.00006 0.00002 -3.14006 D18 -3.10539 0.00001 -0.00012 0.00032 0.00020 -3.10519 D19 0.04334 0.00001 -0.00018 0.00035 0.00016 0.04350 D20 -0.00686 0.00000 0.00000 0.00000 0.00001 -0.00685 D21 -3.12248 0.00000 -0.00003 0.00001 -0.00002 -3.12250 D22 0.00337 0.00000 0.00001 0.00006 0.00007 0.00344 D23 -3.13462 -0.00000 -0.00007 0.00001 -0.00006 -3.13468 D24 0.00501 -0.00000 0.00001 -0.00007 -0.00006 0.00495 D25 -3.14155 0.00000 0.00001 0.00001 0.00001 -3.14153 D26 0.00805 -0.00001 -0.00002 -0.00007 -0.00009 0.00797 D27 -3.14103 -0.00000 0.00005 -0.00010 -0.00005 -3.14107 D28 -0.00826 0.00001 0.00001 0.00009 0.00009 -0.00817 D29 3.13840 0.00000 0.00000 0.00001 0.00002 3.13842 D30 -0.92074 -0.00000 0.00017 0.00001 0.00018 -0.92056 D31 1.24637 0.00000 0.00017 0.00005 0.00022 1.24659 D32 -2.98806 -0.00000 0.00018 0.00002 0.00020 -2.98786 D33 -2.99137 -0.00000 0.00011 0.00003 0.00015 -2.99123 D34 -0.82427 0.00000 0.00011 0.00008 0.00020 -0.82407 D35 1.22449 -0.00000 0.00012 0.00005 0.00017 1.22467 D36 1.17578 -0.00000 0.00015 0.00003 0.00018 1.17596 D37 -2.94030 0.00001 0.00015 0.00007 0.00023 -2.94007 D38 -0.89154 0.00000 0.00016 0.00004 0.00020 -0.89133 D39 1.16789 0.00000 -0.00024 0.00016 -0.00008 1.16781 D40 -0.91662 0.00000 -0.00023 0.00017 -0.00005 -0.91668 D41 -3.01757 0.00000 -0.00021 0.00015 -0.00007 -3.01763 D42 -3.06398 -0.00000 -0.00020 0.00016 -0.00004 -3.06402 D43 1.13470 -0.00000 -0.00018 0.00017 -0.00001 1.13469 D44 -0.96625 -0.00000 -0.00017 0.00015 -0.00002 -0.96627 D45 -0.95811 0.00000 -0.00025 0.00023 -0.00002 -0.95813 D46 -3.04261 0.00000 -0.00024 0.00024 0.00000 -3.04261 D47 1.13963 0.00000 -0.00022 0.00022 -0.00001 1.13962 D48 -3.09322 0.00000 -0.00023 0.00021 -0.00002 -3.09325 D49 0.05328 0.00000 -0.00023 0.00013 -0.00011 0.05317 D50 1.12946 0.00001 -0.00024 0.00019 -0.00005 1.12941 D51 -2.00722 0.00000 -0.00024 0.00011 -0.00013 -2.00736 D52 -0.98320 -0.00000 -0.00019 0.00011 -0.00007 -0.98327 D53 2.16330 -0.00001 -0.00019 0.00003 -0.00016 2.16314 D54 1.12586 -0.00000 -0.00016 0.00011 -0.00005 1.12581 D55 -0.97650 0.00000 -0.00016 0.00013 -0.00003 -0.97653 D56 -3.06577 0.00000 -0.00018 0.00014 -0.00004 -3.06582 D57 -1.06888 -0.00000 -0.00018 0.00008 -0.00010 -1.06897 D58 3.11195 -0.00000 -0.00018 0.00010 -0.00008 3.11188 D59 1.02268 -0.00000 -0.00020 0.00011 -0.00009 1.02259 D60 -3.11786 0.00000 -0.00017 0.00014 -0.00003 -3.11789 D61 1.06297 0.00000 -0.00017 0.00016 -0.00001 1.06296 D62 -1.02630 0.00000 -0.00019 0.00016 -0.00003 -1.02633 D63 1.92415 0.00000 0.00025 0.00006 0.00031 1.92446 D64 -1.24517 0.00001 0.00028 0.00006 0.00034 -1.24483 D65 -2.18023 -0.00000 0.00026 0.00007 0.00032 -2.17990 D66 0.93363 -0.00000 0.00029 0.00007 0.00036 0.93399 D67 -0.11397 -0.00000 0.00024 0.00003 0.00028 -0.11369 D68 2.99989 0.00000 0.00028 0.00003 0.00031 3.00020 D69 -0.00080 -0.00000 0.00003 -0.00009 -0.00005 -0.00086 D70 -3.14159 -0.00000 0.00002 -0.00008 -0.00006 3.14154 D71 3.13608 0.00000 0.00003 -0.00001 0.00003 3.13610 D72 -0.00470 0.00000 0.00002 0.00000 0.00002 -0.00468 D73 3.14083 0.00000 -0.00002 0.00008 0.00005 3.14089 D74 0.00765 0.00000 -0.00004 0.00010 0.00006 0.00771 D75 0.00383 -0.00000 -0.00002 -0.00000 -0.00002 0.00381 D76 -3.12935 0.00000 -0.00004 0.00002 -0.00002 -3.12937 D77 -3.13866 -0.00000 -0.00001 -0.00000 -0.00001 -3.13868 D78 0.00300 -0.00000 -0.00000 -0.00001 -0.00001 0.00298 D79 0.00213 0.00000 -0.00000 -0.00001 -0.00001 0.00212 D80 -3.13939 0.00000 0.00001 -0.00002 -0.00001 -3.13940 D81 -0.00052 0.00000 0.00001 0.00001 0.00002 -0.00051 D82 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D83 3.13248 0.00000 0.00003 -0.00002 0.00001 3.13249 D84 -0.00789 -0.00000 0.00001 -0.00002 -0.00001 -0.00790 D85 0.00169 -0.00000 -0.00002 -0.00009 -0.00011 0.00158 D86 -3.13571 -0.00000 -0.00015 -0.00005 -0.00019 -3.13590 D87 3.13937 -0.00000 0.00006 -0.00004 0.00002 3.13940 D88 0.00197 -0.00000 -0.00006 0.00000 -0.00006 0.00192 D89 -3.05018 -0.00000 -0.00125 -0.00011 -0.00136 -3.05155 D90 0.09185 -0.00000 -0.00124 -0.00012 -0.00135 0.09050 D91 0.09548 -0.00001 -0.00134 -0.00016 -0.00151 0.09397 D92 -3.04567 -0.00001 -0.00133 -0.00017 -0.00150 -3.04717 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00152 0.00000 -0.00001 0.00001 0.00000 0.00152 D95 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00004 D96 -3.14014 0.00000 -0.00002 0.00002 0.00000 -3.14014 D97 3.14081 -0.00000 -0.00001 0.00000 -0.00001 3.14080 D98 -0.00229 -0.00000 0.00001 -0.00001 -0.00000 -0.00229 D99 -0.00198 -0.00000 0.00001 0.00000 0.00001 -0.00198 D100 3.13810 0.00000 0.00002 -0.00001 0.00001 3.13811 D101 -3.13692 -0.00000 -0.00006 -0.00000 -0.00007 -3.13699 D102 0.01160 -0.00000 -0.00015 -0.00000 -0.00016 0.01144 D103 0.00424 -0.00000 -0.00008 0.00000 -0.00008 0.00416 D104 -3.13043 -0.00000 -0.00017 0.00000 -0.00017 -3.13060 D105 3.13780 0.00000 0.00005 0.00000 0.00005 3.13785 D106 -0.00185 -0.00000 0.00004 0.00000 0.00004 -0.00181 D107 -0.00337 0.00000 0.00006 -0.00000 0.00006 -0.00330 D108 3.14016 0.00000 0.00006 -0.00000 0.00006 3.14022 D109 -0.00222 0.00000 0.00004 0.00000 0.00004 -0.00218 D110 -3.14047 -0.00000 -0.00000 -0.00001 -0.00001 -3.14048 D111 3.13255 0.00000 0.00013 0.00000 0.00013 3.13268 D112 -0.00570 0.00000 0.00008 -0.00001 0.00008 -0.00562 D113 0.00050 -0.00000 -0.00001 -0.00000 -0.00001 0.00049 D114 -3.13988 -0.00000 -0.00002 -0.00000 -0.00002 -3.13990 D115 3.14012 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00026 -0.00000 -0.00002 0.00000 -0.00002 -0.00027 D117 -0.00072 0.00000 0.00002 -0.00001 0.00001 -0.00071 D118 -3.14100 0.00000 -0.00000 -0.00001 -0.00001 -3.14101 D119 3.13754 0.00000 0.00006 0.00000 0.00006 3.13760 D120 -0.00274 0.00000 0.00004 -0.00000 0.00004 -0.00270 D121 0.00158 -0.00000 -0.00004 0.00001 -0.00003 0.00155 D122 -3.14133 -0.00000 -0.00001 0.00001 -0.00000 -3.14133 D123 -3.14122 -0.00000 -0.00002 0.00001 -0.00002 -3.14124 D124 -0.00095 -0.00000 0.00000 0.00001 0.00001 -0.00094 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004691 0.000006 NO RMS Displacement 0.000776 0.000004 NO Predicted change in Energy=-3.037658D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749580 -1.700499 2.571660 2 9 0 -3.565333 -1.113894 1.737840 3 9 0 -6.998819 -1.097275 -1.435629 4 8 0 -0.862166 0.279636 -1.255521 5 7 0 -2.127071 2.034750 0.723862 6 7 0 1.548350 -1.023639 0.235420 7 7 0 -1.823365 2.734056 -0.389556 8 7 0 -3.504366 3.734893 0.727640 9 7 0 8.644758 0.942513 -1.674621 10 6 0 -1.552708 -0.212304 -0.136418 11 6 0 -0.885815 -1.564336 0.264667 12 6 0 -1.427884 0.802563 1.022821 13 6 0 -3.028619 -0.454920 -0.474225 14 6 0 -0.803236 -2.516759 -0.929339 15 6 0 0.477689 -1.384262 0.874665 16 6 0 -3.962440 -0.890063 0.466370 17 6 0 -3.505604 -0.249825 -1.770371 18 6 0 2.649054 -0.968749 1.059868 19 6 0 -5.297642 -1.113080 0.175497 20 6 0 -4.837120 -0.460375 -2.113645 21 6 0 -3.131035 2.641903 1.373377 22 6 0 2.401381 -1.303975 2.367937 23 6 0 -5.712311 -0.888938 -1.128469 24 6 0 3.944108 -0.567274 0.493062 25 6 0 -2.679144 3.741721 -0.343907 26 6 0 5.122856 -0.593676 1.252908 27 6 0 4.011156 -0.144783 -0.842312 28 6 0 6.332105 -0.206143 0.701341 29 6 0 5.215562 0.244380 -1.405443 30 6 0 6.385290 0.216665 -0.634610 31 6 0 7.630890 0.616774 -1.208220 32 1 0 -1.529275 -2.009272 1.030037 33 1 0 -0.369775 1.032065 1.173109 34 1 0 -1.843556 0.404279 1.948371 35 1 0 -0.146480 -2.104371 -1.696704 36 1 0 -1.793823 -2.678554 -1.362038 37 1 0 -0.404657 -3.483234 -0.610272 38 1 0 -1.058336 1.234189 -1.317981 39 1 0 -2.797836 0.077355 -2.523665 40 1 0 -5.985894 -1.449436 0.941643 41 1 0 -5.195171 -0.298157 -3.123983 42 1 0 -3.545295 2.263196 2.297492 43 1 0 3.084178 -1.335333 3.204998 44 1 0 -2.698902 4.504289 -1.110452 45 1 0 5.102822 -0.925727 2.285603 46 1 0 3.100366 -0.125545 -1.430144 47 1 0 7.238182 -0.231209 1.297177 48 1 0 5.256950 0.571194 -2.439065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433716 0.000000 3 F 8.744138 4.675469 0.000000 4 O 4.600650 4.267229 6.291807 0.000000 5 N 5.063750 3.607036 6.181174 2.932298 0.000000 6 N 2.560115 5.330587 8.709302 3.119619 4.806354 7 N 5.920652 4.729375 6.523703 2.774523 1.349432 8 N 7.144225 4.953277 6.343562 4.780476 2.188022 9 N 9.346136 12.843676 15.777813 9.539217 11.089545 10 C 3.853433 2.894195 5.668443 1.404010 2.473707 11 C 2.831126 3.090785 6.362230 2.389930 3.834710 12 C 3.661362 2.958505 6.378768 2.405064 1.447937 13 C 5.010356 2.369713 4.135143 2.417336 2.906313 14 C 3.915931 4.087915 6.376246 2.815970 5.020144 15 C 1.747491 4.142969 7.830581 3.016863 4.300833 16 C 5.224193 1.350715 3.588890 3.734274 3.462573 17 C 6.250143 3.613548 3.610094 2.744660 3.652511 18 C 2.535542 6.252944 9.966217 4.387272 5.652015 19 C 6.531122 2.332769 2.343071 4.864249 4.501339 20 C 7.396027 4.108341 2.353358 4.133309 4.649888 21 C 5.945713 3.798350 6.068915 4.199902 1.341062 22 C 1.710900 6.002901 10.142662 5.127183 5.861480 23 C 7.490369 3.588293 1.338975 4.990552 4.983275 24 C 3.976151 7.631511 11.124226 5.184117 6.609312 25 C 7.062184 5.356865 6.577791 4.014784 2.087742 26 C 4.699969 8.717248 12.426459 6.547930 7.729810 27 C 4.971251 8.062229 11.067015 4.909189 6.699335 28 C 6.074189 9.992878 13.530496 7.471468 8.750987 29 C 6.288474 9.424927 12.287883 6.079679 7.851983 30 C 6.761428 10.315706 13.472284 7.274277 8.809720 31 C 8.185944 11.705977 14.731534 8.499877 10.047956 32 H 2.768596 2.334142 6.068539 3.302712 4.099417 33 H 3.267385 3.890456 7.435310 2.589758 2.072508 34 H 3.397489 2.305144 6.346878 3.353146 2.058698 35 H 4.380065 4.946280 6.930870 2.527912 5.187890 36 H 4.785340 3.898160 5.440391 3.103259 5.165004 37 H 3.825585 4.595353 7.060948 3.845107 5.932518 38 H 5.197140 4.597452 6.382704 0.976502 2.439716 39 H 6.458117 4.490941 4.495758 2.322913 3.850683 40 H 6.934450 2.570143 2.607960 5.836935 5.203604 41 H 8.351466 5.192217 2.596590 4.753937 5.446247 42 H 5.850812 3.423208 6.095555 4.874176 2.130694 43 H 2.446386 6.813044 11.102203 6.170736 6.683607 44 H 7.996836 6.358259 7.069127 4.608942 3.128950 45 H 4.430893 8.687483 12.662019 7.040848 7.967108 46 H 4.901133 7.446105 10.145828 3.987019 6.052496 47 H 6.773852 10.848467 14.522758 8.508400 9.652524 48 H 7.112267 9.905490 12.409454 6.239340 8.165162 6 7 8 9 10 6 N 0.000000 7 N 5.087173 0.000000 8 N 6.958149 2.252901 0.000000 9 N 7.607432 10.697786 12.695253 0.000000 10 C 3.226932 2.969575 4.487307 10.377282 0.000000 11 C 2.493666 4.447829 5.928995 10.043752 1.560002 12 C 3.579523 2.425258 3.605200 10.428514 1.545760 13 C 4.666442 3.410187 4.384671 11.817847 1.533391 14 C 3.019276 5.376159 7.008910 10.088935 2.549694 15 C 1.298074 4.884020 6.487228 8.866440 2.553094 16 C 5.517245 4.294472 4.654924 12.918345 2.574785 17 C 5.492216 3.693254 4.702981 12.209100 2.546569 18 C 1.376327 5.984490 7.752367 6.861401 4.433747 19 C 6.846839 5.214436 5.198417 14.214039 3.864352 20 C 6.827122 4.718007 5.239218 13.561779 3.841657 21 C 6.052089 2.196912 1.323246 12.281999 3.594036 22 C 2.313844 6.462038 7.934646 7.769732 4.806075 23 C 7.388880 5.366189 5.449768 14.483713 4.329468 24 C 2.452408 6.703845 8.604849 5.392070 5.544117 25 C 6.396561 1.322812 1.352498 11.740406 4.116580 26 C 3.741289 7.875372 9.666508 4.830538 6.829263 27 C 2.828305 6.521835 8.602307 4.831689 5.608870 28 C 4.875417 8.737650 10.596632 3.508985 7.929197 29 C 4.212927 7.535052 9.631763 3.509876 6.901338 30 C 5.068658 8.589489 10.584845 2.591076 7.965175 31 C 6.463153 9.722964 11.724510 1.162568 9.283028 32 H 3.327862 4.959929 6.081765 10.933396 2.142489 33 H 2.963847 2.729765 4.162857 9.454068 2.159316 34 H 4.059332 3.300632 3.916818 11.109478 2.193425 35 H 2.788106 5.284975 7.158900 9.304293 2.826992 36 H 4.057183 5.499358 6.958808 11.053226 2.764538 37 H 3.252543 6.380920 7.968661 10.129758 3.498791 38 H 3.782282 1.922718 4.052301 9.714026 1.932055 39 H 5.264416 3.544302 4.944467 11.506622 2.707988 40 H 7.579241 6.049822 5.751613 15.053978 4.727140 41 H 7.568817 5.295327 5.827462 13.970810 4.711735 42 H 6.403175 3.225984 2.152208 12.888726 4.002802 43 H 3.357724 7.318792 8.674871 7.740757 5.824685 44 H 7.099896 2.102376 2.149262 11.903074 4.950632 45 H 4.104522 8.277835 9.911221 5.631963 7.118373 46 H 2.447331 5.788201 7.948678 5.651620 4.830357 47 H 5.842042 9.682432 11.465455 3.491084 8.907036 48 H 4.842528 7.681752 9.838580 3.492778 7.231009 11 12 13 14 15 11 C 0.000000 12 C 2.543787 0.000000 13 C 2.523564 2.526809 0.000000 14 C 1.529568 3.901155 3.067676 0.000000 15 C 1.504549 2.904370 3.870062 2.485507 0.000000 16 C 3.156097 3.098161 1.395023 3.817684 4.486166 17 C 3.568279 3.636807 1.396271 3.626171 4.914243 18 C 3.671834 4.445260 5.903679 4.274527 2.218508 19 C 4.435741 4.400304 2.450261 4.836389 5.823815 20 C 4.742142 4.801596 2.440984 4.680119 6.166908 21 C 4.895171 2.531162 3.607552 6.110068 5.429697 22 C 3.911162 4.572757 6.187380 4.755254 2.436575 23 C 5.068733 5.083851 2.796178 5.175758 6.524875 24 C 4.937049 5.569146 7.040396 5.325504 3.581780 25 C 5.633883 3.474514 4.213183 6.559751 6.142167 26 C 6.166274 6.701837 8.333594 6.601441 4.727121 27 C 5.217361 5.827464 7.056210 5.367701 4.119430 28 C 7.357564 7.831875 9.437532 7.675361 5.974294 29 C 6.579326 7.095309 8.326026 6.639013 5.504436 30 C 7.539869 8.008498 9.439196 7.696322 6.304016 31 C 8.914085 9.331316 10.738362 9.001738 7.714327 32 H 1.094440 2.813672 2.631890 2.150308 2.107767 33 H 2.798726 1.093093 3.463276 4.147569 2.577965 34 H 2.761806 1.089980 2.830471 4.230359 3.120882 35 H 2.164539 4.181875 3.538625 1.090981 2.742277 36 H 2.170744 4.235522 2.693972 1.093009 3.440610 37 H 2.163145 4.699153 4.009285 1.093043 2.718318 38 H 3.219671 2.408780 2.728924 3.779646 3.744777 39 H 3.758427 3.870435 2.129973 3.640018 4.941057 40 H 5.146096 5.084639 3.426255 5.612459 6.464259 41 H 5.626429 5.709643 3.426330 5.387740 7.024966 42 H 5.084803 2.870830 3.916315 6.385866 5.613626 43 H 4.945587 5.448962 7.188747 5.796593 3.496659 44 H 6.481239 4.457479 5.010714 7.274714 6.979001 45 H 6.352620 6.872534 8.599921 6.910047 4.857248 46 H 4.564224 5.232921 6.211821 4.605086 3.711461 47 H 8.297146 8.731818 10.420898 8.651330 6.871121 48 H 7.043026 7.531613 8.576955 6.967107 6.135629 16 17 18 19 20 16 C 0.000000 17 C 2.370994 0.000000 18 C 6.638545 6.812262 0.000000 19 C 1.384596 2.782627 7.997057 0.000000 20 C 2.757929 1.391080 8.146927 2.424516 0.000000 21 C 3.740145 4.287837 6.822354 4.497666 4.969324 22 C 6.654735 7.288984 1.372867 8.007383 8.555240 23 C 2.367606 2.385385 8.643357 1.386549 1.385713 24 C 7.913179 7.792439 1.469563 9.263298 9.160584 25 C 4.874098 4.318596 7.249055 5.540343 5.044447 26 C 9.124095 9.149250 2.509511 10.488917 10.514399 27 C 8.114575 7.574563 2.480429 9.414204 8.944711 28 C 10.319914 10.143559 3.778224 11.676903 11.521301 29 C 9.435379 8.742777 3.759841 10.717720 10.102210 30 C 10.464823 9.966812 4.270353 11.786237 11.339682 31 C 11.810170 11.184297 5.698842 13.116936 12.547164 32 H 2.736904 3.852767 4.306044 3.966609 4.819093 33 H 4.135372 4.487844 3.623453 5.466328 5.743457 34 H 2.891595 4.125445 4.781023 4.168473 5.119475 35 H 4.551371 3.837770 4.086972 5.569763 4.987851 36 H 3.353308 2.999276 5.341181 4.134184 3.840168 37 H 4.532274 4.627811 4.293851 5.493302 5.571762 38 H 4.016239 2.897598 4.924615 5.070687 4.217089 39 H 3.351494 1.084174 6.603382 3.866735 2.148475 40 H 2.152475 3.865996 8.649125 1.083423 3.410676 41 H 3.841954 2.165465 8.915501 3.400172 1.084111 42 H 3.670159 4.781669 7.095572 4.355780 5.342732 43 H 7.573188 8.328135 2.219301 8.915277 9.581256 44 H 5.760376 4.867018 7.953934 6.321546 5.497841 45 H 9.246073 9.540061 2.743220 10.614014 10.879907 46 H 7.352855 6.615892 2.667364 8.606964 7.973892 47 H 11.250701 11.173143 4.654071 12.616764 12.549866 48 H 9.776194 8.826300 4.627642 11.003278 10.151861 21 22 23 24 25 21 C 0.000000 22 C 6.867803 0.000000 23 C 5.038756 8.844722 0.000000 24 C 7.818658 2.537300 9.796900 0.000000 25 C 2.088748 7.656689 5.590943 7.945780 0.000000 26 C 8.866239 3.025598 11.097702 1.402681 9.067343 27 C 7.980337 3.773698 9.756099 1.402219 7.753285 28 C 9.905252 4.408329 12.201737 2.424114 9.893472 29 C 9.117874 4.955342 10.989975 2.424809 8.699692 30 C 10.023683 5.215282 12.158051 2.800995 9.730082 31 C 11.250992 6.620116 13.428126 4.229503 10.807828 32 H 4.931222 4.211588 4.838604 5.685562 6.023608 33 H 3.202536 3.816281 6.126190 4.650800 3.869982 34 H 2.644841 4.594960 5.109464 6.046395 4.134159 35 H 6.392189 4.863490 5.725264 4.887807 6.513160 36 H 6.130081 5.779439 4.314143 6.389268 6.560512 37 H 6.991802 4.636027 5.930437 5.350881 7.579196 38 H 3.677111 5.656669 5.118894 5.616902 3.140630 39 H 4.677058 7.271018 3.372604 7.414175 4.265327 40 H 5.007562 8.508928 2.162029 9.979197 6.287714 41 H 5.755941 9.427642 2.144419 9.832693 5.511790 42 H 1.081211 6.934885 5.135087 8.207233 3.148530 43 H 7.602769 1.080678 9.816130 2.946861 8.460915 44 H 3.134427 8.476321 6.178014 8.510088 1.081431 45 H 9.019785 2.729036 11.341267 2.164327 9.447666 46 H 7.372167 4.037659 8.850822 2.146100 7.038352 47 H 10.760169 5.068727 13.192105 3.407413 10.808825 48 H 9.443560 5.897270 11.143354 3.408376 8.799063 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384446 2.788089 0.000000 29 C 2.788865 1.385337 2.426558 0.000000 30 C 2.411041 2.410456 1.402271 1.401147 0.000000 31 C 3.716527 3.717033 2.451624 2.451812 1.428508 32 H 6.804736 6.138272 8.072212 7.516870 8.388455 33 H 5.728735 4.963814 6.831612 6.202046 7.040144 34 H 7.071809 6.508996 8.292716 7.816955 8.626754 35 H 6.224815 4.675030 7.164214 5.861141 7.012794 36 H 7.682780 6.355146 8.740770 7.594531 8.706855 37 H 6.509562 5.540623 7.605499 6.790749 7.732608 38 H 6.939575 5.275184 7.795566 6.352099 7.543866 39 H 8.800578 7.017027 9.686944 8.092767 9.376446 40 H 11.146010 10.238438 12.382917 11.569375 12.581997 41 H 11.211877 9.486094 12.145767 10.565561 11.856183 42 H 9.186388 8.529752 10.305744 9.723166 10.554716 43 H 2.918376 4.319423 4.253516 5.319254 5.296096 44 H 9.630921 8.167659 10.345524 8.992919 10.056475 45 H 1.084950 3.403742 2.130451 3.873717 3.387835 46 H 3.392401 1.084184 3.872191 2.147443 3.397162 47 H 2.146612 3.872801 1.084723 3.409008 2.158662 48 H 3.873702 2.148079 3.409159 1.084847 2.157521 31 32 33 34 35 31 C 0.000000 32 H 9.788490 0.000000 33 H 8.357861 3.258012 0.000000 34 H 9.988711 2.601411 1.779656 0.000000 35 H 8.254135 3.058803 4.257103 4.739194 0.000000 36 H 9.985392 2.497988 4.714189 4.523841 1.776351 37 H 9.040887 2.475468 4.854852 4.871328 1.774331 38 H 8.711825 4.031750 2.592392 3.460401 3.481508 39 H 10.525194 4.311851 4.524720 4.584391 3.531782 40 H 13.939439 4.492514 6.144283 4.648519 6.441162 41 H 13.000580 5.798498 6.596888 6.120091 5.548766 42 H 11.828264 4.891295 3.586620 2.544283 6.825041 43 H 6.630219 5.144764 4.654346 5.374748 5.920747 44 H 11.037524 6.955301 4.764014 5.186338 7.108653 45 H 4.580091 6.836317 5.917762 7.080594 6.693515 46 H 4.596297 5.570860 4.489862 6.011442 3.811668 47 H 2.674006 8.949926 7.713123 9.127204 8.185676 48 H 2.674444 8.046510 6.702256 8.348331 6.075098 36 37 38 39 40 36 H 0.000000 37 H 1.772693 0.000000 38 H 3.981513 4.814792 0.000000 39 H 3.154752 4.697465 2.412012 0.000000 40 H 4.938739 6.139623 6.048849 4.950067 0.000000 41 H 4.509978 6.277935 4.766879 2.499720 4.298837 42 H 6.393803 7.165204 4.507268 5.346041 4.645266 43 H 6.815933 5.598369 6.649827 8.331348 9.348903 44 H 7.244011 8.325519 3.664434 4.648086 7.103679 45 H 7.996336 6.727500 7.457273 9.303528 11.182134 46 H 5.520468 4.922545 4.376786 6.002145 9.483574 47 H 9.728208 8.522149 8.821488 10.743170 13.284828 48 H 7.838000 7.199768 6.448196 8.070354 11.912753 41 42 43 44 45 41 H 0.000000 42 H 6.218924 0.000000 43 H 10.472790 7.597558 0.000000 44 H 5.774873 4.165688 9.282689 0.000000 45 H 11.649297 9.217337 2.255657 10.093818 0.000000 46 H 8.468459 7.985371 4.790447 7.427589 4.296149 47 H 13.196188 11.113328 4.702618 11.267975 2.453386 48 H 10.510552 10.137917 6.341232 8.973853 4.958529 46 47 48 46 H 0.000000 47 H 4.956911 0.000000 48 H 2.480771 4.304490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757792 0.0625154 0.0596646 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1378247427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000007 -0.000052 0.000039 Rot= 1.000000 -0.000032 -0.000003 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2294 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2819 2627. Error on total polarization charges = 0.00971 SCF Done: E(RPBE1PBE) = -1793.74924303 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015383 -0.000000890 -0.000034941 2 9 -0.000003568 0.000000745 -0.000008957 3 9 -0.000005570 0.000000258 0.000002377 4 8 0.000027389 -0.000008944 -0.000009690 5 7 0.000004141 0.000010484 0.000030354 6 7 0.000018993 0.000008482 -0.000000650 7 7 0.000013507 0.000006269 -0.000008250 8 7 0.000011731 -0.000006793 -0.000005662 9 7 -0.000008313 0.000002499 0.000001781 10 6 -0.000006100 -0.000020140 0.000023090 11 6 -0.000003481 0.000004892 -0.000008137 12 6 -0.000003856 0.000001836 -0.000006361 13 6 -0.000006950 0.000009154 -0.000046937 14 6 0.000000605 -0.000009174 -0.000013119 15 6 -0.000002471 -0.000008392 0.000041396 16 6 -0.000015667 -0.000013105 0.000034423 17 6 0.000009887 0.000003606 0.000013659 18 6 -0.000027309 -0.000007006 -0.000014129 19 6 0.000012702 0.000001711 0.000010668 20 6 -0.000022240 -0.000004565 0.000006919 21 6 -0.000003059 -0.000019657 -0.000007030 22 6 0.000018310 -0.000000459 0.000012209 23 6 0.000015847 0.000010240 -0.000020244 24 6 0.000010997 -0.000000918 0.000001638 25 6 -0.000023029 0.000006130 0.000020213 26 6 0.000012187 0.000004132 -0.000003299 27 6 -0.000003090 0.000003702 -0.000018689 28 6 -0.000015269 -0.000008130 0.000011593 29 6 0.000000475 -0.000001117 0.000009788 30 6 0.000002690 0.000007376 -0.000014025 31 6 0.000005149 -0.000001708 -0.000002469 32 1 0.000008448 -0.000001059 -0.000001424 33 1 0.000000418 -0.000002245 -0.000000533 34 1 -0.000000890 0.000000364 0.000001914 35 1 -0.000001147 0.000003547 -0.000000285 36 1 0.000000120 0.000004668 -0.000000974 37 1 -0.000003353 0.000002034 -0.000003510 38 1 -0.000011864 0.000011795 0.000001062 39 1 0.000002729 0.000001956 0.000002801 40 1 -0.000001693 -0.000002570 -0.000000042 41 1 -0.000000895 0.000003593 -0.000000228 42 1 -0.000000079 0.000008992 0.000008034 43 1 0.000003651 -0.000004207 -0.000004314 44 1 0.000001606 0.000000095 0.000004620 45 1 0.000000475 -0.000002099 0.000000224 46 1 0.000002971 0.000001973 0.000000344 47 1 0.000002976 -0.000001205 0.000000061 48 1 -0.000002729 0.000003851 -0.000005271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046937 RMS 0.000011418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027939 RMS 0.000005248 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= -3.84D-08 DEPred=-3.04D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.26D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00274 0.00369 0.00476 0.00724 Eigenvalues --- 0.00803 0.00996 0.01296 0.01510 0.01625 Eigenvalues --- 0.01757 0.01801 0.02004 0.02060 0.02073 Eigenvalues --- 0.02117 0.02137 0.02144 0.02176 0.02180 Eigenvalues --- 0.02182 0.02187 0.02211 0.02216 0.02236 Eigenvalues --- 0.02239 0.02246 0.02269 0.02278 0.02288 Eigenvalues --- 0.02417 0.02513 0.02539 0.02683 0.02903 Eigenvalues --- 0.03882 0.04822 0.04919 0.05087 0.05465 Eigenvalues --- 0.05624 0.05704 0.05837 0.05903 0.06022 Eigenvalues --- 0.06806 0.08058 0.08735 0.09377 0.12811 Eigenvalues --- 0.14662 0.15850 0.15952 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16029 0.16109 0.16190 0.16784 0.16964 Eigenvalues --- 0.17840 0.18986 0.19965 0.21995 0.22339 Eigenvalues --- 0.22700 0.23101 0.23546 0.23900 0.24101 Eigenvalues --- 0.24366 0.24707 0.24836 0.24989 0.25020 Eigenvalues --- 0.25046 0.25333 0.25714 0.25935 0.26515 Eigenvalues --- 0.26780 0.27913 0.28949 0.29484 0.30736 Eigenvalues --- 0.32088 0.33020 0.33626 0.34440 0.34473 Eigenvalues --- 0.34504 0.34697 0.34796 0.35076 0.35178 Eigenvalues --- 0.35401 0.35405 0.35426 0.35487 0.35497 Eigenvalues --- 0.35555 0.35631 0.35843 0.35938 0.36065 Eigenvalues --- 0.36908 0.41343 0.41703 0.42408 0.42892 Eigenvalues --- 0.42933 0.43530 0.45273 0.45481 0.46477 Eigenvalues --- 0.46746 0.47040 0.47539 0.47639 0.47782 Eigenvalues --- 0.48425 0.48712 0.49345 0.52172 0.52393 Eigenvalues --- 0.53271 0.55917 0.56334 0.57639 0.62270 Eigenvalues --- 0.63205 0.67643 1.26837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.88384251D-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. 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: 2.85722 -1.85722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00162575 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30228 -0.00003 -0.00008 -0.00002 -0.00010 3.30217 R2 3.23313 0.00001 0.00000 0.00001 0.00002 3.23315 R3 2.55248 -0.00001 -0.00001 -0.00001 -0.00002 2.55246 R4 2.53030 0.00000 0.00005 -0.00001 0.00004 2.53033 R5 2.65320 0.00002 0.00003 -0.00000 0.00003 2.65323 R6 1.84532 0.00001 0.00001 0.00001 0.00002 1.84534 R7 2.55006 0.00001 0.00003 0.00000 0.00004 2.55009 R8 2.73621 0.00000 0.00001 0.00001 0.00002 2.73623 R9 2.53424 -0.00000 -0.00004 0.00001 -0.00003 2.53421 R10 2.45301 0.00001 -0.00001 0.00002 0.00000 2.45301 R11 2.60088 -0.00001 -0.00001 -0.00000 -0.00002 2.60086 R12 2.49975 0.00001 -0.00000 0.00000 0.00000 2.49976 R13 2.50057 -0.00000 0.00001 -0.00000 0.00000 2.50058 R14 2.55585 -0.00002 -0.00003 -0.00001 -0.00003 2.55582 R15 2.19693 -0.00001 -0.00002 0.00001 -0.00001 2.19692 R16 2.94798 -0.00000 -0.00006 0.00001 -0.00005 2.94792 R17 2.92106 0.00001 -0.00004 0.00004 0.00000 2.92107 R18 2.89769 0.00001 -0.00001 0.00003 0.00003 2.89771 R19 2.89046 0.00001 0.00001 0.00001 0.00002 2.89048 R20 2.84319 0.00001 -0.00000 0.00002 0.00001 2.84320 R21 2.06819 -0.00000 0.00001 -0.00001 0.00000 2.06820 R22 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R23 2.05976 0.00000 0.00002 -0.00001 0.00001 2.05978 R24 2.63621 0.00002 0.00001 0.00003 0.00003 2.63625 R25 2.63857 -0.00001 -0.00003 -0.00001 -0.00004 2.63853 R26 2.06166 -0.00000 -0.00000 -0.00000 -0.00001 2.06165 R27 2.06549 -0.00000 0.00002 -0.00001 0.00001 2.06550 R28 2.06555 -0.00000 0.00001 -0.00001 0.00000 2.06555 R29 2.61651 -0.00001 0.00003 -0.00002 0.00001 2.61651 R30 2.62876 0.00001 0.00002 0.00001 0.00003 2.62878 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59434 0.00001 0.00001 0.00000 0.00002 2.59436 R33 2.77707 0.00001 0.00000 0.00002 0.00002 2.77709 R34 2.62020 0.00001 -0.00003 0.00002 -0.00001 2.62019 R35 2.04737 0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61862 -0.00001 -0.00001 -0.00001 -0.00003 2.61859 R37 2.04867 0.00000 -0.00001 0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00001 -0.00000 0.00001 2.04320 R39 2.04219 0.00000 -0.00001 -0.00000 -0.00001 2.04218 R40 2.65068 0.00000 -0.00000 0.00001 0.00001 2.65069 R41 2.64981 0.00001 -0.00002 0.00002 -0.00001 2.64980 R42 2.04361 0.00000 0.00000 -0.00000 0.00000 2.04361 R43 2.61622 -0.00001 -0.00002 -0.00001 -0.00002 2.61620 R44 2.05026 0.00000 0.00002 -0.00001 0.00001 2.05027 R45 2.61791 -0.00000 0.00001 -0.00001 0.00001 2.61792 R46 2.04881 -0.00000 0.00000 -0.00001 -0.00000 2.04881 R47 2.64991 0.00001 -0.00002 0.00002 0.00000 2.64991 R48 2.04983 0.00000 0.00001 -0.00000 0.00001 2.04984 R49 2.64778 -0.00000 -0.00002 0.00000 -0.00002 2.64776 R50 2.05006 0.00000 0.00000 0.00000 0.00001 2.05007 R51 2.69949 -0.00000 0.00003 -0.00002 0.00002 2.69950 A1 1.56344 0.00000 0.00001 0.00001 0.00002 1.56346 A2 1.86992 -0.00001 0.00010 -0.00012 -0.00002 1.86990 A3 2.09750 0.00000 -0.00009 0.00005 -0.00003 2.09746 A4 1.91080 -0.00000 -0.00000 0.00000 0.00000 1.91080 A5 2.27416 -0.00000 0.00008 -0.00005 0.00003 2.27418 A6 1.95597 -0.00000 0.00002 -0.00000 0.00002 1.95599 A7 1.79331 -0.00001 0.00002 -0.00001 0.00001 1.79332 A8 1.79123 0.00001 0.00004 -0.00000 0.00004 1.79127 A9 1.87376 -0.00001 0.00004 -0.00007 -0.00003 1.87373 A10 1.90499 0.00000 -0.00000 -0.00000 -0.00001 1.90498 A11 1.93183 0.00000 -0.00004 0.00002 -0.00002 1.93181 A12 1.91951 0.00001 0.00006 -0.00001 0.00005 1.91956 A13 1.90814 0.00000 0.00004 0.00000 0.00005 1.90819 A14 1.92497 -0.00001 -0.00010 0.00006 -0.00004 1.92493 A15 1.94125 -0.00001 -0.00005 0.00001 -0.00004 1.94122 A16 1.96918 0.00000 0.00006 -0.00002 0.00004 1.96922 A17 1.85543 0.00000 0.00007 -0.00002 0.00005 1.85548 A18 1.91993 0.00001 0.00006 -0.00001 0.00005 1.91999 A19 1.90128 0.00000 -0.00006 0.00002 -0.00004 1.90125 A20 1.87334 -0.00000 -0.00010 0.00002 -0.00008 1.87325 A21 1.94430 0.00001 -0.00002 0.00007 0.00005 1.94435 A22 1.89352 -0.00000 -0.00005 0.00003 -0.00002 1.89350 A23 1.87772 -0.00001 0.00004 -0.00006 -0.00002 1.87771 A24 1.89560 -0.00000 0.00004 -0.00001 0.00003 1.89563 A25 1.94562 -0.00000 -0.00002 -0.00002 -0.00004 1.94558 A26 1.90617 0.00000 0.00000 -0.00001 -0.00000 1.90617 A27 2.14733 -0.00001 -0.00005 0.00000 -0.00005 2.14728 A28 2.10606 0.00001 0.00002 0.00000 0.00002 2.10608 A29 2.02979 0.00000 0.00003 -0.00000 0.00003 2.02981 A30 1.92431 -0.00000 -0.00002 0.00000 -0.00002 1.92429 A31 1.93080 -0.00000 -0.00001 -0.00002 -0.00002 1.93077 A32 1.92026 0.00000 0.00004 -0.00001 0.00003 1.92029 A33 1.89978 0.00000 -0.00002 0.00001 -0.00001 1.89977 A34 1.89656 0.00000 -0.00000 0.00002 0.00001 1.89657 A35 1.89141 0.00000 0.00000 0.00000 0.00000 1.89142 A36 1.98250 0.00000 0.00001 -0.00001 0.00000 1.98250 A37 2.10955 0.00000 -0.00009 0.00003 -0.00006 2.10949 A38 2.19085 -0.00000 0.00009 -0.00003 0.00006 2.19091 A39 2.08241 0.00001 0.00001 0.00001 0.00002 2.08242 A40 2.04269 0.00000 0.00001 0.00000 0.00001 2.04270 A41 2.15809 -0.00001 -0.00002 -0.00001 -0.00003 2.15806 A42 2.13392 -0.00000 -0.00002 0.00001 -0.00001 2.13391 A43 2.05590 -0.00000 -0.00001 -0.00001 -0.00002 2.05588 A44 2.09334 0.00000 0.00003 0.00000 0.00003 2.09337 A45 2.00064 0.00000 -0.00002 0.00001 -0.00001 2.00063 A46 2.07673 0.00000 -0.00003 0.00001 -0.00002 2.07672 A47 2.20580 -0.00001 0.00006 -0.00002 0.00003 2.20584 A48 2.04871 0.00000 -0.00001 0.00001 -0.00000 2.04870 A49 2.11069 0.00000 -0.00005 0.00003 -0.00002 2.11067 A50 2.12379 -0.00000 0.00006 -0.00003 0.00003 2.12382 A51 2.06679 -0.00000 -0.00001 -0.00000 -0.00001 2.06678 A52 2.12170 0.00000 -0.00001 0.00001 -0.00000 2.12170 A53 2.09469 0.00000 0.00002 -0.00000 0.00001 2.09471 A54 1.92711 -0.00000 -0.00002 -0.00000 -0.00002 1.92709 A55 2.14387 0.00001 0.00007 0.00001 0.00008 2.14395 A56 2.21218 -0.00001 -0.00006 -0.00000 -0.00006 2.21212 A57 1.92220 -0.00001 -0.00001 -0.00002 -0.00002 1.92218 A58 2.10719 0.00001 -0.00001 0.00001 -0.00000 2.10719 A59 2.25378 0.00000 0.00002 0.00001 0.00003 2.25381 A60 2.06909 -0.00001 -0.00001 -0.00001 -0.00002 2.06907 A61 2.08502 0.00000 -0.00002 0.00001 -0.00001 2.08502 A62 2.12907 0.00001 0.00003 -0.00000 0.00003 2.12909 A63 2.12526 -0.00001 0.00005 -0.00001 0.00005 2.12530 A64 2.08491 0.00000 -0.00001 -0.00000 -0.00001 2.08490 A65 2.07302 0.00000 -0.00004 0.00001 -0.00003 2.07299 A66 2.00228 0.00000 -0.00004 0.00001 -0.00003 2.00225 A67 2.12294 -0.00000 0.00005 -0.00003 0.00002 2.12296 A68 2.15795 0.00000 -0.00001 0.00002 0.00001 2.15796 A69 2.10938 -0.00000 0.00002 -0.00000 0.00001 2.10939 A70 2.10118 0.00000 0.00005 0.00000 0.00005 2.10123 A71 2.07261 0.00000 -0.00006 -0.00000 -0.00006 2.07254 A72 2.10985 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-3.01770 D42 -3.06402 -0.00000 -0.00007 0.00001 -0.00006 -3.06408 D43 1.13469 -0.00000 -0.00002 -0.00007 -0.00009 1.13460 D44 -0.96627 -0.00000 -0.00004 -0.00004 -0.00008 -0.96635 D45 -0.95813 0.00000 -0.00004 0.00004 -0.00000 -0.95813 D46 -3.04261 0.00000 0.00001 -0.00003 -0.00003 -3.04264 D47 1.13962 0.00000 -0.00001 -0.00000 -0.00002 1.13960 D48 -3.09325 0.00000 -0.00004 0.00002 -0.00002 -3.09327 D49 0.05317 -0.00000 -0.00020 0.00005 -0.00015 0.05302 D50 1.12941 0.00001 -0.00009 0.00009 -0.00000 1.12941 D51 -2.00736 0.00000 -0.00025 0.00012 -0.00013 -2.00749 D52 -0.98327 -0.00000 -0.00014 0.00007 -0.00007 -0.98334 D53 2.16314 -0.00000 -0.00029 0.00010 -0.00020 2.16295 D54 1.12581 -0.00000 -0.00009 0.00016 0.00006 1.12587 D55 -0.97653 0.00000 -0.00006 0.00016 0.00010 -0.97642 D56 -3.06582 0.00000 -0.00008 0.00017 0.00009 -3.06573 D57 -1.06897 -0.00000 -0.00018 0.00018 -0.00000 -1.06898 D58 3.11188 0.00000 -0.00014 0.00018 0.00003 3.11191 D59 1.02259 0.00000 -0.00017 0.00019 0.00002 1.02261 D60 -3.11789 0.00000 -0.00006 0.00015 0.00008 -3.11781 D61 1.06296 0.00000 -0.00003 0.00015 0.00012 1.06308 D62 -1.02633 0.00000 -0.00005 0.00016 0.00011 -1.02622 D63 1.92446 0.00000 0.00058 -0.00021 0.00036 1.92482 D64 -1.24483 0.00000 0.00064 -0.00026 0.00038 -1.24445 D65 -2.17990 -0.00000 0.00060 -0.00022 0.00039 -2.17952 D66 0.93399 -0.00000 0.00067 -0.00026 0.00041 0.93440 D67 -0.11369 0.00000 0.00051 -0.00019 0.00033 -0.11337 D68 3.00020 0.00000 0.00058 -0.00023 0.00035 3.00055 D69 -0.00086 -0.00000 -0.00010 0.00003 -0.00007 -0.00093 D70 3.14154 -0.00000 -0.00011 -0.00001 -0.00012 3.14142 D71 3.13610 0.00000 0.00005 0.00000 0.00005 3.13615 D72 -0.00468 -0.00000 0.00004 -0.00004 0.00000 -0.00468 D73 3.14089 0.00000 0.00010 -0.00001 0.00009 3.14098 D74 0.00771 0.00000 0.00011 -0.00001 0.00010 0.00782 D75 0.00381 -0.00000 -0.00004 0.00002 -0.00003 0.00378 D76 -3.12937 0.00000 -0.00003 0.00001 -0.00002 -3.12938 D77 -3.13868 -0.00000 -0.00003 -0.00001 -0.00003 -3.13871 D78 0.00298 -0.00000 -0.00003 -0.00001 -0.00004 0.00294 D79 0.00212 0.00000 -0.00002 0.00003 0.00001 0.00213 D80 -3.13940 0.00000 -0.00002 0.00002 0.00001 -3.13939 D81 -0.00051 0.00000 0.00003 0.00001 0.00004 -0.00047 D82 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D83 3.13249 0.00000 0.00001 0.00001 0.00003 3.13251 D84 -0.00790 -0.00000 -0.00001 -0.00000 -0.00001 -0.00791 D85 0.00158 0.00000 -0.00021 0.00024 0.00003 0.00161 D86 -3.13590 -0.00000 -0.00036 0.00002 -0.00034 -3.13624 D87 3.13940 0.00000 0.00005 0.00013 0.00018 3.13957 D88 0.00192 -0.00000 -0.00010 -0.00009 -0.00019 0.00172 D89 -3.05155 -0.00000 -0.00253 -0.00044 -0.00298 -3.05452 D90 0.09050 -0.00000 -0.00251 -0.00042 -0.00293 0.08757 D91 0.09397 -0.00000 -0.00280 -0.00033 -0.00313 0.09084 D92 -3.04717 -0.00000 -0.00278 -0.00031 -0.00309 -3.05026 D93 -3.14156 0.00000 0.00001 0.00001 0.00002 -3.14153 D94 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D95 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14080 -0.00000 -0.00001 -0.00003 -0.00005 3.14076 D98 -0.00229 -0.00000 -0.00001 -0.00001 -0.00002 -0.00231 D99 -0.00198 -0.00000 0.00001 -0.00002 -0.00001 -0.00198 D100 3.13811 -0.00000 0.00002 -0.00000 0.00002 3.13813 D101 -3.13699 -0.00000 -0.00012 -0.00001 -0.00013 -3.13712 D102 0.01144 -0.00000 -0.00029 -0.00004 -0.00033 0.01111 D103 0.00416 -0.00000 -0.00015 -0.00003 -0.00018 0.00398 D104 -3.13060 -0.00000 -0.00032 -0.00006 -0.00038 -3.13097 D105 3.13785 0.00000 0.00009 0.00000 0.00010 3.13795 D106 -0.00181 -0.00000 0.00008 -0.00000 0.00008 -0.00173 D107 -0.00330 0.00000 0.00012 0.00002 0.00014 -0.00316 D108 3.14022 0.00000 0.00011 0.00002 0.00012 3.14034 D109 -0.00218 0.00000 0.00008 0.00002 0.00010 -0.00208 D110 -3.14048 -0.00000 -0.00002 -0.00000 -0.00002 -3.14050 D111 3.13268 0.00000 0.00025 0.00005 0.00029 3.13298 D112 -0.00562 0.00000 0.00015 0.00003 0.00018 -0.00544 D113 0.00049 -0.00000 -0.00002 -0.00000 -0.00002 0.00046 D114 -3.13990 -0.00000 -0.00004 -0.00001 -0.00005 -3.13995 D115 3.14012 0.00000 -0.00001 0.00000 -0.00001 3.14011 D116 -0.00027 -0.00000 -0.00003 -0.00000 -0.00003 -0.00031 D117 -0.00071 0.00000 0.00002 0.00000 0.00002 -0.00069 D118 -3.14101 -0.00000 -0.00003 -0.00002 -0.00004 -3.14105 D119 3.13760 0.00000 0.00012 0.00002 0.00014 3.13774 D120 -0.00270 0.00000 0.00007 0.00000 0.00007 -0.00262 D121 0.00155 -0.00000 -0.00005 -0.00001 -0.00006 0.00149 D122 -3.14133 0.00000 -0.00000 0.00001 0.00001 -3.14133 D123 -3.14124 -0.00000 -0.00003 -0.00000 -0.00003 -3.14127 D124 -0.00094 0.00000 0.00002 0.00001 0.00003 -0.00090 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.010471 0.000006 NO RMS Displacement 0.001626 0.000004 NO Predicted change in Energy=-3.441960D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749509 -1.702147 2.570849 2 9 0 -3.564962 -1.114269 1.737843 3 9 0 -6.999305 -1.096143 -1.434693 4 8 0 -0.862323 0.279531 -1.255873 5 7 0 -2.126618 2.034547 0.724032 6 7 0 1.548321 -1.023690 0.235139 7 7 0 -1.822839 2.734078 -0.389249 8 7 0 -3.503855 3.734700 0.728047 9 7 0 8.644747 0.943199 -1.674048 10 6 0 -1.552686 -0.212508 -0.136683 11 6 0 -0.885837 -1.564645 0.264013 12 6 0 -1.427544 0.802203 1.022661 13 6 0 -3.028712 -0.454868 -0.474228 14 6 0 -0.803368 -2.516727 -0.930285 15 6 0 0.477667 -1.384837 0.874103 16 6 0 -3.962359 -0.890074 0.466537 17 6 0 -3.505994 -0.249330 -1.770173 18 6 0 2.648974 -0.969157 1.059660 19 6 0 -5.297687 -1.112735 0.175957 20 6 0 -4.837654 -0.459544 -2.113147 21 6 0 -3.130597 2.641577 1.373605 22 6 0 2.401272 -1.305233 2.367515 23 6 0 -5.712645 -0.888172 -1.127841 24 6 0 3.944031 -0.567315 0.493094 25 6 0 -2.678664 3.741703 -0.343501 26 6 0 5.122204 -0.590664 1.253938 27 6 0 4.011673 -0.147524 -0.843097 28 6 0 6.331446 -0.202984 0.702490 29 6 0 5.216094 0.241800 -1.406097 30 6 0 6.385253 0.217016 -0.634323 31 6 0 7.630857 0.617322 -1.207809 32 1 0 -1.529265 -2.009817 1.029275 33 1 0 -0.369387 1.031559 1.172840 34 1 0 -1.843134 0.403822 1.948214 35 1 0 -0.146583 -2.104157 -1.697522 36 1 0 -1.793985 -2.678254 -1.363026 37 1 0 -0.404903 -3.483357 -0.611541 38 1 0 -1.058276 1.234158 -1.318033 39 1 0 -2.798346 0.077919 -2.523551 40 1 0 -5.985790 -1.449147 0.942211 41 1 0 -5.195946 -0.296980 -3.123341 42 1 0 -3.544905 2.262811 2.297679 43 1 0 3.084059 -1.337303 3.204550 44 1 0 -2.698389 4.504423 -1.109899 45 1 0 5.101747 -0.920246 2.287423 46 1 0 3.101334 -0.130523 -1.431693 47 1 0 7.237057 -0.225668 1.299134 48 1 0 5.257909 0.566464 -2.440383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433302 0.000000 3 F 8.743897 4.675471 0.000000 4 O 4.600962 4.267232 6.291820 0.000000 5 N 5.064160 3.607172 6.180971 2.932328 0.000000 6 N 2.560068 5.330290 8.709507 3.119729 4.805934 7 N 5.921085 4.729618 6.523753 2.774605 1.349452 8 N 7.144671 4.953375 6.342922 4.780357 2.187994 9 N 9.346218 12.843332 15.778231 9.539377 11.088919 10 C 3.853551 2.894180 5.668449 1.404026 2.473759 11 C 2.831035 3.090748 6.362357 2.389893 3.834754 12 C 3.661723 2.958532 6.378624 2.405074 1.447949 13 C 5.010305 2.369732 4.135134 2.417344 2.906336 14 C 3.915726 4.088055 6.376686 2.815767 5.020144 15 C 1.747435 4.142718 7.830645 3.017034 4.300814 16 C 5.223916 1.350706 3.588897 3.734286 3.462609 17 C 6.250156 3.613554 3.610106 2.744666 3.652373 18 C 2.535535 6.252520 9.966305 4.387497 5.651652 19 C 6.530811 2.332772 2.343070 4.864256 4.501272 20 C 7.395963 4.108349 2.353358 4.133328 4.649709 21 C 5.946138 3.798384 6.068277 4.199819 1.341046 22 C 1.710908 6.002409 10.142552 5.127521 5.861481 23 C 7.490146 3.588286 1.338995 4.990545 4.983102 24 C 3.976164 7.631091 11.124416 5.184311 6.608767 25 C 7.062670 5.357050 6.577492 4.014742 2.087765 26 C 4.700012 8.716375 12.426393 6.547592 7.727739 27 C 4.971277 8.062335 11.067588 4.910051 6.700443 28 C 6.074231 9.992062 13.530492 7.471166 8.749048 29 C 6.288514 9.424979 12.288486 6.080390 7.852821 30 C 6.761504 10.315342 13.472616 7.274448 8.809114 31 C 8.186033 11.705625 14.731907 8.500031 10.047331 32 H 2.768379 2.334125 6.068548 3.302700 4.099620 33 H 3.267951 3.890439 7.435198 2.589823 2.072504 34 H 3.397732 2.305114 6.346657 3.353150 2.058700 35 H 4.379907 4.946406 6.931448 2.527708 5.187806 36 H 4.785135 3.898435 5.440916 3.102897 5.164973 37 H 3.825308 4.595449 7.061339 3.844960 5.932564 38 H 5.197439 4.597495 6.382770 0.976511 2.439674 39 H 6.458237 4.490934 4.495786 2.322894 3.850507 40 H 6.934026 2.570132 2.607969 5.836935 5.203550 41 H 8.351451 5.192222 2.596593 4.753955 5.446014 42 H 5.851282 3.423228 6.094757 4.874153 2.130729 43 H 2.446387 6.812522 11.102026 6.171180 6.683823 44 H 7.997338 6.358481 7.068926 4.608922 3.128980 45 H 4.430991 8.686285 12.661776 7.040210 7.963934 46 H 4.901165 7.446691 10.146691 3.988688 6.055258 47 H 6.773886 10.847382 14.522588 8.507835 9.649752 48 H 7.112293 9.905831 12.410277 6.240403 8.167008 6 7 8 9 10 6 N 0.000000 7 N 5.086787 0.000000 8 N 6.957709 2.252866 0.000000 9 N 7.607424 10.697117 12.694528 0.000000 10 C 3.226842 2.969704 4.487234 10.377224 0.000000 11 C 2.493710 4.447892 5.928945 10.043774 1.559974 12 C 3.579085 2.425261 3.605191 10.427998 1.545761 13 C 4.666476 3.410385 4.384484 11.817944 1.533405 14 C 3.019572 5.376151 7.008782 10.089160 2.549648 15 C 1.298076 4.884040 6.487180 8.866454 2.553111 16 C 5.517155 4.294694 4.654798 12.918286 2.574781 17 C 5.492450 3.693329 4.702509 12.209499 2.546578 18 C 1.376317 5.984180 7.752003 6.861454 4.433701 19 C 6.846843 5.214594 5.198101 14.214107 3.864348 20 C 6.827399 4.718067 5.238614 13.562287 3.841673 21 C 6.051658 2.196916 1.323248 12.281343 3.593963 22 C 2.313832 6.462113 7.934690 7.769855 4.806125 23 C 7.389026 5.366265 5.449221 14.484024 4.329454 24 C 2.452396 6.703322 8.604274 5.392113 5.544042 25 C 6.396186 1.322814 1.352480 11.739745 4.116599 26 C 3.741404 7.873221 9.664069 4.830543 6.828688 27 C 2.828138 6.523124 8.603680 4.831721 5.609397 28 C 4.875475 8.735594 10.594298 3.508992 7.928672 29 C 4.212799 7.536047 9.632882 3.509903 6.901752 30 C 5.068652 8.588856 10.584168 2.591077 7.965112 31 C 6.463146 9.722298 11.723796 1.162561 9.282962 32 H 3.327857 4.960135 6.081876 10.933379 2.142504 33 H 2.963264 2.729692 4.162896 9.453421 2.159340 34 H 4.058866 3.300642 3.916828 11.108887 2.193403 35 H 2.788420 5.284878 7.158694 9.304537 2.826956 36 H 4.057428 5.499310 6.958607 11.053451 2.764425 37 H 3.252985 6.380945 7.968584 10.130128 3.498763 38 H 3.782138 1.922748 4.052161 9.713910 1.932064 39 H 5.264734 3.544296 4.943953 11.507160 2.707980 40 H 7.579168 6.049985 5.751359 15.053927 4.727124 41 H 7.569189 5.295321 5.826732 13.971516 4.711752 42 H 6.402820 3.226016 2.152181 12.888118 4.002781 43 H 3.357715 7.319098 8.675188 7.740973 5.824809 44 H 7.099557 2.102390 2.149254 11.902407 4.950679 45 H 4.104803 8.274573 9.907399 5.631921 7.117490 46 H 2.447023 5.791382 7.951914 5.651641 4.831528 47 H 5.842144 9.679486 11.462017 3.491082 8.906252 48 H 4.842318 7.683924 9.840994 3.492831 7.231738 11 12 13 14 15 11 C 0.000000 12 C 2.543809 0.000000 13 C 2.523592 2.526786 0.000000 14 C 1.529578 3.901140 3.067802 0.000000 15 C 1.504555 2.904314 3.870082 2.485567 0.000000 16 C 3.156113 3.098123 1.395041 3.817897 4.486060 17 C 3.568359 3.636702 1.396251 3.626388 4.914380 18 C 3.671860 4.444894 5.903680 4.274754 2.218512 19 C 4.435808 4.400216 2.450260 4.836720 5.823758 20 C 4.742256 4.801474 2.440973 4.680451 6.167047 21 C 4.895144 2.531175 3.607331 6.109992 5.429648 22 C 3.911151 4.572718 6.187354 4.755304 2.436569 23 C 5.068821 5.083711 2.796150 5.176120 6.524907 24 C 4.937081 5.568648 7.040419 5.325787 3.581785 25 C 5.633882 3.474530 4.213173 6.559649 6.142181 26 C 6.166454 6.700206 8.333213 6.602496 4.727231 27 C 5.217234 5.828217 7.056738 5.367061 4.119334 28 C 7.357687 7.830379 9.437196 7.676258 5.974358 29 C 6.579215 7.095832 8.326497 6.638508 5.504357 30 C 7.539899 8.007986 9.439269 7.696572 6.304035 31 C 8.914108 9.330799 10.738443 9.001968 7.714345 32 H 1.094442 2.813867 2.631868 2.150293 2.107713 33 H 2.798743 1.093094 3.463281 4.147506 2.577928 34 H 2.761850 1.089987 2.830401 4.230423 3.120759 35 H 2.164530 4.181768 3.538823 1.090978 2.742329 36 H 2.170741 4.235489 2.694060 1.093013 3.440651 37 H 2.163180 4.699195 4.009361 1.093044 2.718429 38 H 3.219612 2.408691 2.728999 3.779479 3.744825 39 H 3.758486 3.870311 2.129943 3.640140 4.941252 40 H 5.146145 5.084551 3.426251 5.612795 6.464136 41 H 5.626560 5.709500 3.426314 5.388089 7.025160 42 H 5.084865 2.870934 3.916082 6.385903 5.613643 43 H 4.945555 5.449099 7.188746 5.796550 3.496644 44 H 6.481247 4.457498 5.010764 7.274607 6.979038 45 H 6.353000 6.870087 8.599283 6.911786 4.857513 46 H 4.563951 5.234936 6.212842 4.603485 3.711283 47 H 8.297334 8.729734 10.420334 8.652612 6.871221 48 H 7.042797 7.532829 8.577702 6.966028 6.135479 16 17 18 19 20 16 C 0.000000 17 C 2.371012 0.000000 18 C 6.638357 6.812470 0.000000 19 C 1.384599 2.782634 7.996935 0.000000 20 C 2.757946 1.391093 8.147148 2.424517 0.000000 21 C 3.739941 4.287377 6.821980 4.497276 4.968745 22 C 6.654463 7.289114 1.372875 8.007119 8.555324 23 C 2.367603 2.385376 8.643402 1.386545 1.385698 24 C 7.913020 7.792712 1.469574 9.263229 9.160900 25 C 4.874156 4.318357 7.248779 5.540278 5.044141 26 C 9.123538 9.149184 2.509555 10.488505 10.514430 27 C 8.114907 7.575298 2.480426 9.414578 8.945444 28 C 10.319409 10.143541 3.778252 11.676541 11.521390 29 C 9.435672 8.743487 3.759851 10.718080 10.102952 30 C 10.464733 9.967166 4.270406 11.786258 11.340119 31 C 11.810095 11.184667 5.698902 13.116979 12.547631 32 H 2.736868 3.852750 4.305994 3.966599 4.819087 33 H 4.135334 4.487795 3.623007 5.466252 5.743389 34 H 2.891478 4.125301 4.780548 4.168306 5.119297 35 H 4.551626 3.838138 4.087227 5.570162 4.988350 36 H 3.353615 2.999403 5.341377 4.134640 3.840479 37 H 4.532423 4.627972 4.294215 5.493572 5.572032 38 H 4.016311 2.897670 4.924604 5.070751 4.217171 39 H 3.351502 1.084175 6.603716 3.866743 2.148505 40 H 2.152463 3.866003 8.648892 1.083423 3.410681 41 H 3.841968 2.165473 8.915834 3.400172 1.084109 42 H 3.669882 4.781190 7.095241 4.355256 5.342078 43 H 7.572895 8.328286 2.219320 8.914957 9.581331 44 H 5.760501 4.866862 7.953701 6.321569 5.497629 45 H 9.245245 9.539781 2.743335 10.613367 10.879750 46 H 7.353635 6.617058 2.667354 8.607719 7.974971 47 H 11.249959 11.172929 4.654098 12.616189 12.549781 48 H 9.776760 8.827269 4.627632 11.003887 10.152840 21 22 23 24 25 21 C 0.000000 22 C 6.867805 0.000000 23 C 5.038186 8.844608 0.000000 24 C 7.818098 2.537338 9.797028 0.000000 25 C 2.088773 7.656822 5.590704 7.945289 0.000000 26 C 8.863997 3.025580 11.097537 1.402684 9.065030 27 C 7.981533 3.773819 9.756638 1.402215 7.754759 28 C 9.903140 4.408348 12.201627 2.424115 9.891245 29 C 9.118822 4.955470 10.990522 2.424817 8.700898 30 C 10.023057 5.215398 12.158295 2.801037 9.729470 31 C 11.250342 6.620250 13.428401 4.229553 10.807174 32 H 4.931358 4.211466 4.838584 5.685532 6.023754 33 H 3.202616 3.816333 6.126084 4.650164 3.870004 34 H 2.644859 4.594744 5.109253 6.045806 4.134188 35 H 6.392038 4.863576 5.725748 4.888129 6.512978 36 H 6.129949 5.779473 4.314580 6.389528 6.560330 37 H 6.991782 4.636121 5.930739 5.351331 7.579137 38 H 3.676990 5.656875 5.118946 5.616810 3.140566 39 H 4.676596 7.271290 3.372607 7.414588 4.265003 40 H 5.007219 8.508526 2.162040 9.979012 6.287691 41 H 5.755284 9.427820 2.144413 9.833151 5.511368 42 H 1.081215 6.934900 5.134391 8.206723 3.148543 43 H 7.603012 1.080673 9.815973 2.946936 8.461320 44 H 3.134452 8.476500 6.177875 8.509633 1.081433 45 H 9.016271 2.728955 11.340905 2.164367 9.444063 46 H 7.375038 4.037822 8.851699 2.146096 7.041780 47 H 10.757086 5.068699 13.191811 3.407410 10.805545 48 H 9.445614 5.897415 11.144136 3.408374 8.801604 26 27 28 29 30 26 C 0.000000 27 C 2.413962 0.000000 28 C 1.384434 2.788057 0.000000 29 C 2.788835 1.385342 2.426517 0.000000 30 C 2.411052 2.410469 1.402271 1.401137 0.000000 31 C 3.716553 3.717055 2.451655 2.451819 1.428516 32 H 6.804889 6.138070 8.072312 7.516694 8.388441 33 H 5.726758 4.964667 6.829823 6.202598 7.039494 34 H 7.070146 6.509545 8.291189 7.817311 8.626167 35 H 6.225906 4.674350 7.165150 5.860610 7.013068 36 H 7.683763 6.354572 8.741622 7.594062 8.707097 37 H 6.511267 5.539634 7.606966 6.789972 7.733014 38 H 6.938540 5.276266 7.794605 6.352971 7.543750 39 H 8.800656 7.017913 9.687071 8.093627 9.376941 40 H 11.145479 10.238692 12.382435 11.569617 12.581902 41 H 11.212094 9.486943 12.146052 10.566446 11.856794 42 H 9.184252 8.530888 10.303741 9.724070 10.554144 43 H 2.918286 4.319664 4.253529 5.319512 5.296295 44 H 9.628568 8.169255 10.343227 8.994260 10.055873 45 H 1.084958 3.403751 2.130408 3.873696 3.387825 46 H 3.392383 1.084182 3.872158 2.147438 3.397162 47 H 2.146594 3.872772 1.084726 3.408973 2.158656 48 H 3.873677 2.148070 3.409132 1.084851 2.157515 31 32 33 34 35 31 C 0.000000 32 H 9.788475 0.000000 33 H 8.357211 3.258204 0.000000 34 H 9.988122 2.601656 1.779660 0.000000 35 H 8.254383 3.058780 4.256916 4.739160 0.000000 36 H 9.985618 2.497997 4.714108 4.523928 1.776347 37 H 9.041269 2.475436 4.854868 4.871449 1.774339 38 H 8.711697 4.031756 2.592308 3.460322 3.481313 39 H 10.525702 4.311819 4.524663 4.584247 3.532085 40 H 13.939367 4.492499 6.144190 4.648347 6.441550 41 H 13.001234 5.798498 6.596807 6.119897 5.549316 42 H 11.827668 4.891523 3.586803 2.544403 6.825000 43 H 6.630448 5.144595 4.654636 5.374675 5.920762 44 H 11.036869 6.955446 4.764025 5.186371 7.108470 45 H 4.580083 6.836697 5.914824 7.078107 6.695253 46 H 4.596301 5.570507 4.492207 6.013074 3.809837 47 H 2.674037 8.950107 7.710678 9.125099 8.186991 48 H 2.674455 8.046209 6.703592 8.349314 6.073927 36 37 38 39 40 36 H 0.000000 37 H 1.772701 0.000000 38 H 3.981238 4.814662 0.000000 39 H 3.154687 4.697557 2.412054 0.000000 40 H 4.939236 6.139906 6.048902 4.950075 0.000000 41 H 4.510267 6.278234 4.766952 2.499757 4.298843 42 H 6.393794 7.165306 4.507197 5.345592 4.644765 43 H 6.815879 5.598299 6.650196 8.331667 9.348414 44 H 7.243816 8.325447 3.664414 4.647831 7.103742 45 H 7.997968 6.730285 7.455645 9.303401 11.181360 46 H 5.519039 4.920146 4.379226 6.003484 9.484197 47 H 9.729440 8.524246 8.820045 10.743109 13.284125 48 H 7.836970 7.198135 6.449780 8.071482 11.913244 41 42 43 44 45 41 H 0.000000 42 H 6.218193 0.000000 43 H 10.472963 7.597789 0.000000 44 H 5.774531 4.165693 9.283153 0.000000 45 H 11.649348 9.213932 2.255244 10.090141 0.000000 46 H 8.469606 7.988037 4.790758 7.431222 4.296177 47 H 13.196323 11.110370 4.702525 11.264559 2.453304 48 H 10.511662 10.139839 6.341548 8.976657 4.958512 46 47 48 46 H 0.000000 47 H 4.956882 0.000000 48 H 2.480739 4.304473 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757923 0.0625169 0.0596647 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1426899083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000013 -0.000094 0.000056 Rot= 1.000000 -0.000067 -0.000007 0.000007 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= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3485 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3144 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924308 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006611 0.000003999 -0.000009648 2 9 -0.000001353 -0.000001214 -0.000006656 3 9 0.000007117 0.000001153 0.000004213 4 8 0.000020462 0.000002719 -0.000002905 5 7 0.000023635 0.000001560 0.000009152 6 7 0.000013223 0.000005115 -0.000012701 7 7 0.000005677 -0.000013763 -0.000013883 8 7 -0.000015450 -0.000002515 -0.000000285 9 7 0.000005204 0.000007748 -0.000006993 10 6 -0.000009217 -0.000002262 0.000006784 11 6 -0.000003360 -0.000010586 -0.000001790 12 6 -0.000005583 0.000003557 0.000010064 13 6 -0.000000841 0.000005087 -0.000018515 14 6 0.000001539 -0.000005579 -0.000010796 15 6 -0.000003519 -0.000008411 0.000023815 16 6 -0.000019365 -0.000007442 0.000016376 17 6 0.000001364 0.000000077 0.000003155 18 6 -0.000019997 -0.000001447 -0.000006197 19 6 0.000023709 -0.000000229 0.000019022 20 6 -0.000006740 0.000001333 0.000004427 21 6 -0.000008742 -0.000000419 -0.000003025 22 6 0.000010800 -0.000006988 0.000002207 23 6 -0.000008925 0.000006374 -0.000021668 24 6 0.000006555 0.000002537 0.000004137 25 6 -0.000002534 0.000005414 0.000034016 26 6 0.000007914 -0.000002839 0.000006016 27 6 0.000000696 0.000006113 -0.000022389 28 6 0.000001622 -0.000005122 0.000013459 29 6 -0.000005744 0.000000910 -0.000001365 30 6 0.000002058 0.000008089 -0.000015158 31 6 -0.000013459 -0.000010359 0.000013309 32 1 0.000004280 0.000003022 -0.000003721 33 1 -0.000000580 -0.000004307 -0.000002138 34 1 0.000001943 0.000001908 -0.000000488 35 1 0.000000333 0.000002389 -0.000002586 36 1 0.000002410 0.000004405 -0.000000063 37 1 -0.000003553 0.000003808 -0.000001739 38 1 -0.000009376 0.000004564 -0.000001865 39 1 0.000000488 0.000002199 0.000001083 40 1 -0.000004291 -0.000002191 -0.000001490 41 1 -0.000001989 0.000003292 -0.000001408 42 1 0.000003794 0.000003194 0.000003377 43 1 0.000002031 -0.000005969 -0.000003076 44 1 0.000002031 -0.000001900 0.000005087 45 1 0.000000615 -0.000000629 -0.000004835 46 1 0.000003448 0.000001681 0.000001586 47 1 0.000000782 -0.000001426 -0.000000777 48 1 -0.000002504 0.000003350 -0.000003124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034016 RMS 0.000008531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016254 RMS 0.000004321 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= -4.13D-08 DEPred=-3.44D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.32D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00056 0.00271 0.00366 0.00484 0.00711 Eigenvalues --- 0.00802 0.00991 0.01296 0.01472 0.01543 Eigenvalues --- 0.01779 0.01807 0.02014 0.02029 0.02062 Eigenvalues --- 0.02073 0.02135 0.02142 0.02175 0.02180 Eigenvalues --- 0.02182 0.02185 0.02211 0.02214 0.02216 Eigenvalues --- 0.02238 0.02247 0.02270 0.02278 0.02287 Eigenvalues --- 0.02419 0.02478 0.02518 0.02882 0.02933 Eigenvalues --- 0.03893 0.04841 0.04935 0.05288 0.05495 Eigenvalues --- 0.05620 0.05700 0.05841 0.05960 0.06084 Eigenvalues --- 0.06832 0.08096 0.08835 0.09390 0.12821 Eigenvalues --- 0.14660 0.15682 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16055 0.16117 0.16221 0.16596 0.17049 Eigenvalues --- 0.17893 0.18994 0.20293 0.21993 0.22269 Eigenvalues --- 0.22686 0.22903 0.23506 0.23979 0.24158 Eigenvalues --- 0.24402 0.24761 0.24924 0.24975 0.25013 Eigenvalues --- 0.25121 0.25404 0.25681 0.25998 0.26543 Eigenvalues --- 0.27142 0.27962 0.28791 0.29417 0.30517 Eigenvalues --- 0.32039 0.33072 0.33727 0.34440 0.34478 Eigenvalues --- 0.34505 0.34653 0.34796 0.35115 0.35259 Eigenvalues --- 0.35403 0.35410 0.35468 0.35490 0.35519 Eigenvalues --- 0.35563 0.35631 0.35827 0.35927 0.36028 Eigenvalues --- 0.37329 0.41547 0.41767 0.42428 0.42812 Eigenvalues --- 0.42965 0.43843 0.45160 0.45491 0.46443 Eigenvalues --- 0.46764 0.46994 0.47529 0.47636 0.47786 Eigenvalues --- 0.48552 0.48761 0.49268 0.51704 0.52770 Eigenvalues --- 0.53343 0.54668 0.56499 0.57595 0.62366 Eigenvalues --- 0.63438 0.69015 1.27794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.85924765D-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. 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: 1.67764 -0.67764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00113356 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30217 -0.00001 -0.00007 -0.00000 -0.00007 3.30210 R2 3.23315 0.00000 0.00001 0.00000 0.00001 3.23316 R3 2.55246 -0.00001 -0.00001 -0.00001 -0.00002 2.55244 R4 2.53033 -0.00001 0.00002 -0.00001 0.00001 2.53034 R5 2.65323 0.00001 0.00002 0.00002 0.00004 2.65326 R6 1.84534 0.00001 0.00001 0.00000 0.00001 1.84535 R7 2.55009 -0.00000 0.00003 -0.00001 0.00001 2.55011 R8 2.73623 -0.00001 0.00001 -0.00002 -0.00001 2.73622 R9 2.53421 0.00001 -0.00002 0.00001 -0.00001 2.53420 R10 2.45301 0.00001 0.00000 0.00001 0.00001 2.45302 R11 2.60086 -0.00001 -0.00001 -0.00000 -0.00002 2.60085 R12 2.49976 0.00001 0.00000 0.00001 0.00001 2.49977 R13 2.50058 -0.00001 0.00000 -0.00001 -0.00000 2.50057 R14 2.55582 -0.00000 -0.00002 0.00000 -0.00002 2.55580 R15 2.19692 0.00001 -0.00001 0.00001 -0.00000 2.19692 R16 2.94792 0.00000 -0.00004 0.00002 -0.00002 2.94790 R17 2.92107 0.00001 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00001 0.00002 0.00000 0.00002 2.89774 R19 2.89048 0.00000 0.00001 0.00000 0.00001 2.89050 R20 2.84320 0.00000 0.00001 0.00000 0.00001 2.84321 R21 2.06820 -0.00001 0.00000 -0.00001 -0.00000 2.06819 R22 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R23 2.05978 -0.00000 0.00001 -0.00001 0.00000 2.05978 R24 2.63625 0.00001 0.00002 0.00001 0.00003 2.63628 R25 2.63853 -0.00000 -0.00003 0.00001 -0.00002 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06550 -0.00000 0.00001 -0.00001 0.00000 2.06550 R28 2.06555 -0.00000 0.00000 -0.00001 -0.00000 2.06555 R29 2.61651 -0.00001 0.00000 -0.00002 -0.00001 2.61650 R30 2.62878 0.00000 0.00002 0.00000 0.00002 2.62880 R31 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R32 2.59436 0.00000 0.00001 0.00000 0.00001 2.59437 R33 2.77709 0.00001 0.00001 0.00001 0.00002 2.77712 R34 2.62019 0.00002 -0.00001 0.00002 0.00001 2.62020 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00001 -0.00002 -0.00000 -0.00002 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00001 -0.00001 -0.00000 2.04320 R39 2.04218 0.00000 -0.00001 0.00000 -0.00001 2.04217 R40 2.65069 0.00001 0.00000 0.00001 0.00001 2.65070 R41 2.64980 0.00002 -0.00001 0.00002 0.00001 2.64982 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61620 -0.00001 -0.00002 -0.00000 -0.00002 2.61618 R44 2.05027 -0.00000 0.00001 -0.00001 0.00000 2.05028 R45 2.61792 -0.00001 0.00001 -0.00001 -0.00000 2.61791 R46 2.04881 -0.00000 -0.00000 -0.00001 -0.00001 2.04880 R47 2.64991 0.00001 0.00000 0.00001 0.00001 2.64992 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64776 0.00001 -0.00001 0.00001 -0.00001 2.64776 R50 2.05007 0.00000 0.00000 0.00000 0.00001 2.05008 R51 2.69950 -0.00001 0.00001 -0.00002 -0.00001 2.69950 A1 1.56346 -0.00000 0.00002 -0.00000 0.00001 1.56347 A2 1.86990 -0.00000 -0.00001 -0.00000 -0.00001 1.86989 A3 2.09746 0.00000 -0.00002 0.00000 -0.00002 2.09745 A4 1.91080 0.00000 0.00000 0.00001 0.00001 1.91081 A5 2.27418 -0.00000 0.00002 -0.00002 0.00000 2.27419 A6 1.95599 -0.00001 0.00001 -0.00001 -0.00000 1.95598 A7 1.79332 -0.00001 0.00000 -0.00003 -0.00003 1.79330 A8 1.79127 -0.00001 0.00003 -0.00004 -0.00001 1.79127 A9 1.87373 -0.00000 -0.00002 0.00001 -0.00001 1.87372 A10 1.90498 -0.00000 -0.00000 -0.00003 -0.00003 1.90495 A11 1.93181 0.00000 -0.00001 0.00002 0.00001 1.93182 A12 1.91956 -0.00000 0.00003 -0.00000 0.00003 1.91959 A13 1.90819 0.00000 0.00003 -0.00002 0.00002 1.90820 A14 1.92493 0.00000 -0.00003 0.00001 -0.00002 1.92492 A15 1.94122 0.00000 -0.00002 0.00001 -0.00002 1.94120 A16 1.96922 -0.00000 0.00003 -0.00000 0.00003 1.96925 A17 1.85548 -0.00000 0.00003 -0.00002 0.00001 1.85549 A18 1.91999 -0.00000 0.00004 -0.00001 0.00003 1.92002 A19 1.90125 0.00000 -0.00002 0.00001 -0.00001 1.90124 A20 1.87325 0.00000 -0.00005 0.00001 -0.00004 1.87321 A21 1.94435 -0.00000 0.00003 -0.00005 -0.00002 1.94433 A22 1.89350 0.00000 -0.00001 0.00003 0.00001 1.89351 A23 1.87771 -0.00000 -0.00001 0.00000 -0.00001 1.87770 A24 1.89563 -0.00000 0.00002 -0.00002 -0.00000 1.89563 A25 1.94558 0.00000 -0.00003 0.00004 0.00001 1.94559 A26 1.90617 0.00000 -0.00000 0.00001 0.00001 1.90618 A27 2.14728 -0.00000 -0.00003 -0.00001 -0.00004 2.14724 A28 2.10608 0.00000 0.00001 0.00001 0.00003 2.10611 A29 2.02981 0.00000 0.00002 0.00000 0.00002 2.02983 A30 1.92429 0.00000 -0.00001 0.00001 -0.00000 1.92428 A31 1.93077 -0.00000 -0.00001 -0.00001 -0.00002 1.93075 A32 1.92029 -0.00000 0.00002 -0.00002 0.00000 1.92029 A33 1.89977 0.00000 -0.00001 0.00000 -0.00000 1.89977 A34 1.89657 0.00000 0.00001 0.00001 0.00002 1.89659 A35 1.89142 0.00000 0.00000 0.00000 0.00000 1.89142 A36 1.98250 0.00000 0.00000 0.00001 0.00001 1.98251 A37 2.10949 0.00000 -0.00004 0.00002 -0.00002 2.10947 A38 2.19091 -0.00001 0.00004 -0.00003 0.00001 2.19092 A39 2.08242 0.00000 0.00001 -0.00001 0.00000 2.08243 A40 2.04270 0.00000 0.00001 0.00001 0.00002 2.04272 A41 2.15806 -0.00000 -0.00002 -0.00000 -0.00002 2.15804 A42 2.13391 0.00000 -0.00001 0.00000 -0.00000 2.13390 A43 2.05588 -0.00000 -0.00001 0.00001 -0.00001 2.05588 A44 2.09337 0.00000 0.00002 -0.00001 0.00001 2.09338 A45 2.00063 0.00000 -0.00001 0.00001 -0.00000 2.00062 A46 2.07672 0.00001 -0.00001 0.00002 0.00000 2.07672 A47 2.20584 -0.00001 0.00002 -0.00002 -0.00000 2.20584 A48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A49 2.11067 0.00000 -0.00002 0.00002 0.00001 2.11067 A50 2.12382 -0.00000 0.00002 -0.00002 -0.00001 2.12381 A51 2.06678 -0.00000 -0.00001 -0.00000 -0.00001 2.06677 A52 2.12170 0.00000 -0.00000 0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00001 0.00000 0.00001 2.09472 A54 1.92709 0.00001 -0.00001 0.00002 0.00000 1.92709 A55 2.14395 -0.00000 0.00005 -0.00001 0.00004 2.14399 A56 2.21212 -0.00001 -0.00004 -0.00000 -0.00004 2.21208 A57 1.92218 -0.00000 -0.00002 0.00000 -0.00001 1.92216 A58 2.10719 0.00000 -0.00000 -0.00001 -0.00001 2.10718 A59 2.25381 0.00000 0.00002 0.00000 0.00002 2.25384 A60 2.06907 -0.00000 -0.00001 -0.00001 -0.00002 2.06905 A61 2.08502 0.00000 -0.00000 0.00001 0.00000 2.08502 A62 2.12909 0.00000 0.00002 -0.00000 0.00002 2.12911 A63 2.12530 -0.00001 0.00003 -0.00002 0.00001 2.12532 A64 2.08490 0.00000 -0.00001 0.00001 -0.00000 2.08489 A65 2.07299 0.00000 -0.00002 0.00001 -0.00001 2.07297 A66 2.00225 0.00001 -0.00002 0.00004 0.00002 2.00228 A67 2.12296 -0.00001 0.00001 -0.00004 -0.00002 2.12293 A68 2.15796 -0.00000 0.00001 -0.00001 0.00000 2.15796 A69 2.10939 -0.00000 0.00001 -0.00001 0.00000 2.10940 A70 2.10123 0.00000 0.00003 0.00000 0.00004 2.10127 A71 2.07254 0.00000 -0.00004 0.00000 -0.00004 2.07250 A72 2.10986 -0.00000 0.00001 -0.00000 0.00000 2.10987 A73 2.07319 0.00000 0.00000 -0.00000 0.00000 2.07319 A74 2.10013 0.00000 -0.00001 0.00000 -0.00001 2.10013 A75 2.09107 -0.00000 0.00002 -0.00001 0.00001 2.09108 A76 2.09934 0.00000 -0.00001 0.00000 -0.00001 2.09933 A77 2.09277 0.00000 -0.00001 0.00001 -0.00000 2.09277 A78 2.09052 -0.00000 0.00002 -0.00001 0.00001 2.09052 A79 2.10026 -0.00000 -0.00002 0.00000 -0.00002 2.10024 A80 2.09241 0.00000 0.00000 0.00001 0.00001 2.09242 A81 2.09253 0.00001 -0.00003 0.00002 -0.00001 2.09252 A82 2.09452 -0.00001 0.00002 -0.00001 0.00001 2.09452 A83 2.09613 -0.00000 0.00001 -0.00001 0.00000 2.09614 A84 3.14118 0.00001 -0.00004 0.00006 0.00002 3.14120 A85 3.14138 -0.00000 0.00000 -0.00008 -0.00007 3.14130 D1 0.00666 -0.00000 0.00004 -0.00018 -0.00014 0.00652 D2 3.12368 -0.00000 0.00006 -0.00014 -0.00008 3.12360 D3 -0.00440 0.00000 -0.00003 0.00022 0.00019 -0.00421 D4 3.13382 0.00000 0.00019 0.00011 0.00030 3.13412 D5 -2.80721 -0.00000 0.00013 -0.00026 -0.00014 -2.80735 D6 -0.72716 -0.00001 0.00015 -0.00028 -0.00012 -0.72729 D7 1.39456 -0.00000 0.00011 -0.00027 -0.00016 1.39440 D8 3.10476 -0.00000 -0.00014 0.00012 -0.00001 3.10475 D9 0.00033 0.00000 -0.00004 0.00027 0.00022 0.00055 D10 -0.98695 0.00000 -0.00012 0.00025 0.00013 -0.98682 D11 1.09882 0.00000 -0.00009 0.00021 0.00012 1.09894 D12 -3.12425 0.00000 -0.00010 0.00024 0.00014 -3.12412 D13 2.10870 -0.00000 -0.00024 0.00008 -0.00016 2.10854 D14 -2.08872 -0.00000 -0.00020 0.00003 -0.00017 -2.08888 D15 -0.02861 -0.00000 -0.00022 0.00006 -0.00015 -0.02876 D16 -0.00558 0.00000 -0.00001 -0.00010 -0.00011 -0.00569 D17 -3.13996 0.00000 0.00007 -0.00011 -0.00004 -3.13999 D18 -3.10505 0.00000 0.00010 0.00006 0.00016 -3.10489 D19 0.04376 0.00000 0.00018 0.00005 0.00023 0.04399 D20 -0.00690 0.00000 -0.00004 0.00009 0.00005 -0.00685 D21 -3.12258 0.00000 -0.00005 0.00004 -0.00001 -3.12259 D22 0.00345 0.00000 0.00001 0.00009 0.00010 0.00355 D23 -3.13480 0.00000 -0.00008 -0.00002 -0.00010 -3.13490 D24 0.00507 -0.00001 0.00008 -0.00035 -0.00027 0.00480 D25 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D26 0.00805 -0.00000 0.00005 -0.00011 -0.00005 0.00799 D27 -3.14112 -0.00000 -0.00003 -0.00010 -0.00013 -3.14125 D28 -0.00830 0.00001 -0.00009 0.00030 0.00021 -0.00809 D29 3.13843 -0.00000 0.00001 -0.00006 -0.00005 3.13838 D30 -0.92035 -0.00000 0.00015 -0.00027 -0.00012 -0.92047 D31 1.24688 -0.00000 0.00020 -0.00027 -0.00008 1.24681 D32 -2.98761 -0.00000 0.00017 -0.00027 -0.00011 -2.98771 D33 -2.99102 0.00000 0.00014 -0.00024 -0.00010 -2.99111 D34 -0.82379 0.00000 0.00019 -0.00025 -0.00005 -0.82384 D35 1.22491 -0.00000 0.00016 -0.00025 -0.00008 1.22483 D36 1.17616 -0.00000 0.00014 -0.00024 -0.00010 1.17605 D37 -2.93980 -0.00000 0.00019 -0.00025 -0.00006 -2.93986 D38 -0.89110 -0.00000 0.00016 -0.00025 -0.00009 -0.89119 D39 1.16775 0.00000 -0.00004 0.00014 0.00010 1.16785 D40 -0.91675 0.00000 -0.00005 0.00016 0.00010 -0.91665 D41 -3.01770 0.00000 -0.00005 0.00013 0.00008 -3.01762 D42 -3.06408 0.00000 -0.00004 0.00014 0.00009 -3.06399 D43 1.13460 -0.00000 -0.00006 0.00015 0.00009 1.13469 D44 -0.96635 -0.00000 -0.00005 0.00013 0.00007 -0.96628 D45 -0.95813 0.00000 -0.00000 0.00012 0.00012 -0.95801 D46 -3.04264 0.00000 -0.00002 0.00014 0.00012 -3.04252 D47 1.13960 -0.00000 -0.00001 0.00011 0.00010 1.13970 D48 -3.09327 0.00000 -0.00001 0.00009 0.00008 -3.09319 D49 0.05302 0.00000 -0.00010 0.00013 0.00003 0.05305 D50 1.12941 0.00000 -0.00000 0.00007 0.00007 1.12948 D51 -2.00749 0.00000 -0.00009 0.00011 0.00002 -2.00747 D52 -0.98334 0.00000 -0.00005 0.00008 0.00004 -0.98331 D53 2.16295 0.00000 -0.00013 0.00012 -0.00002 2.16293 D54 1.12587 0.00000 0.00004 0.00013 0.00017 1.12604 D55 -0.97642 0.00000 0.00007 0.00012 0.00019 -0.97624 D56 -3.06573 0.00000 0.00006 0.00013 0.00019 -3.06553 D57 -1.06898 0.00000 -0.00000 0.00013 0.00013 -1.06885 D58 3.11191 0.00000 0.00002 0.00012 0.00015 3.11206 D59 1.02261 0.00000 0.00001 0.00014 0.00015 1.02276 D60 -3.11781 -0.00000 0.00006 0.00011 0.00017 -3.11764 D61 1.06308 -0.00000 0.00008 0.00010 0.00019 1.06327 D62 -1.02622 0.00000 0.00007 0.00012 0.00019 -1.02603 D63 1.92482 -0.00000 0.00024 -0.00017 0.00008 1.92490 D64 -1.24445 -0.00000 0.00026 -0.00011 0.00015 -1.24430 D65 -2.17952 -0.00000 0.00026 -0.00016 0.00010 -2.17942 D66 0.93440 -0.00000 0.00028 -0.00011 0.00017 0.93457 D67 -0.11337 0.00000 0.00022 -0.00015 0.00008 -0.11329 D68 3.00055 0.00000 0.00024 -0.00009 0.00014 3.00069 D69 -0.00093 -0.00000 -0.00005 -0.00001 -0.00006 -0.00099 D70 3.14142 -0.00000 -0.00008 0.00002 -0.00006 3.14136 D71 3.13615 -0.00000 0.00003 -0.00004 -0.00001 3.13614 D72 -0.00468 -0.00000 0.00000 -0.00001 -0.00001 -0.00469 D73 3.14098 0.00000 0.00006 -0.00001 0.00005 3.14104 D74 0.00782 0.00000 0.00007 -0.00001 0.00006 0.00787 D75 0.00378 0.00000 -0.00002 0.00002 0.00001 0.00379 D76 -3.12938 0.00000 -0.00001 0.00002 0.00001 -3.12937 D77 -3.13871 -0.00000 -0.00002 0.00002 0.00000 -3.13871 D78 0.00294 -0.00000 -0.00003 0.00002 -0.00001 0.00294 D79 0.00213 -0.00000 0.00001 -0.00001 0.00000 0.00214 D80 -3.13939 -0.00000 0.00000 -0.00001 -0.00001 -3.13940 D81 -0.00047 -0.00000 0.00002 -0.00002 0.00000 -0.00047 D82 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D83 3.13251 -0.00000 0.00002 -0.00002 0.00000 3.13252 D84 -0.00791 0.00000 -0.00001 0.00001 -0.00000 -0.00791 D85 0.00161 -0.00000 0.00002 -0.00022 -0.00020 0.00141 D86 -3.13624 -0.00000 -0.00023 -0.00010 -0.00033 -3.13658 D87 3.13957 -0.00000 0.00012 -0.00011 0.00001 3.13959 D88 0.00172 -0.00000 -0.00013 0.00001 -0.00012 0.00160 D89 -3.05452 -0.00000 -0.00202 -0.00004 -0.00205 -3.05657 D90 0.08757 -0.00000 -0.00199 -0.00006 -0.00205 0.08552 D91 0.09084 -0.00000 -0.00212 -0.00016 -0.00228 0.08856 D92 -3.05026 -0.00000 -0.00209 -0.00018 -0.00227 -3.05253 D93 -3.14153 -0.00000 0.00002 -0.00002 -0.00000 -3.14154 D94 0.00152 0.00000 -0.00000 0.00001 0.00001 0.00153 D95 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 D96 -3.14014 0.00000 0.00000 0.00002 0.00002 -3.14012 D97 3.14076 0.00000 -0.00003 0.00003 0.00000 3.14076 D98 -0.00231 0.00000 -0.00001 0.00000 -0.00001 -0.00233 D99 -0.00198 0.00000 -0.00000 0.00001 0.00000 -0.00198 D100 3.13813 -0.00000 0.00001 -0.00002 -0.00001 3.13812 D101 -3.13712 -0.00000 -0.00009 -0.00002 -0.00011 -3.13724 D102 0.01111 -0.00000 -0.00023 -0.00004 -0.00027 0.01084 D103 0.00398 0.00000 -0.00012 0.00000 -0.00012 0.00386 D104 -3.13097 -0.00000 -0.00026 -0.00001 -0.00027 -3.13124 D105 3.13795 0.00000 0.00007 0.00003 0.00009 3.13804 D106 -0.00173 0.00000 0.00006 0.00002 0.00008 -0.00165 D107 -0.00316 -0.00000 0.00010 -0.00000 0.00009 -0.00307 D108 3.14034 -0.00000 0.00008 -0.00001 0.00008 3.14042 D109 -0.00208 -0.00000 0.00006 -0.00000 0.00006 -0.00202 D110 -3.14050 -0.00000 -0.00001 -0.00000 -0.00002 -3.14052 D111 3.13298 0.00000 0.00020 0.00001 0.00021 3.13319 D112 -0.00544 0.00000 0.00012 0.00001 0.00013 -0.00531 D113 0.00046 -0.00000 -0.00002 -0.00000 -0.00002 0.00045 D114 -3.13995 -0.00000 -0.00003 -0.00000 -0.00004 -3.13999 D115 3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00002 0.00000 -0.00002 -0.00033 D117 -0.00069 0.00000 0.00002 0.00000 0.00002 -0.00067 D118 -3.14105 0.00000 -0.00003 0.00001 -0.00002 -3.14108 D119 3.13774 0.00000 0.00010 0.00000 0.00010 3.13784 D120 -0.00262 0.00000 0.00005 0.00001 0.00006 -0.00257 D121 0.00149 -0.00000 -0.00004 0.00000 -0.00004 0.00145 D122 -3.14133 -0.00000 0.00000 -0.00000 0.00000 -3.14133 D123 -3.14127 0.00000 -0.00002 0.00000 -0.00002 -3.14129 D124 -0.00090 -0.00000 0.00002 -0.00000 0.00002 -0.00088 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.007413 0.000006 NO RMS Displacement 0.001134 0.000004 NO Predicted change in Energy=-1.929637D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749597 -1.702716 2.570523 2 9 0 -3.564924 -1.114425 1.737707 3 9 0 -6.999296 -1.095582 -1.434788 4 8 0 -0.862214 0.279853 -1.255712 5 7 0 -2.126729 2.034430 0.724468 6 7 0 1.548368 -1.023597 0.235012 7 7 0 -1.823126 2.734073 -0.388799 8 7 0 -3.504301 3.734307 0.728627 9 7 0 8.644880 0.943006 -1.674126 10 6 0 -1.552635 -0.212416 -0.136634 11 6 0 -0.885796 -1.564621 0.263809 12 6 0 -1.427539 0.802104 1.022885 13 6 0 -3.028666 -0.454693 -0.474272 14 6 0 -0.803436 -2.516510 -0.930660 15 6 0 0.477736 -1.384971 0.873901 16 6 0 -3.962329 -0.890003 0.466454 17 6 0 -3.505934 -0.248924 -1.770174 18 6 0 2.649035 -0.969289 1.059517 19 6 0 -5.297663 -1.112532 0.175840 20 6 0 -4.837618 -0.459008 -2.113175 21 6 0 -3.130853 2.641183 1.374069 22 6 0 2.401397 -1.305896 2.367253 23 6 0 -5.712612 -0.887729 -1.127927 24 6 0 3.944106 -0.567355 0.493014 25 6 0 -2.679024 3.741632 -0.342838 26 6 0 5.121897 -0.588601 1.254522 27 6 0 4.012153 -0.149619 -0.843808 28 6 0 6.331152 -0.201001 0.703070 29 6 0 5.216598 0.239629 -1.406806 30 6 0 6.385378 0.216868 -0.634402 31 6 0 7.631000 0.617109 -1.207885 32 1 0 -1.529184 -2.009912 1.029033 33 1 0 -0.369396 1.031517 1.173068 34 1 0 -1.843084 0.403545 1.948383 35 1 0 -0.146558 -2.103908 -1.697798 36 1 0 -1.794070 -2.677774 -1.363460 37 1 0 -0.405160 -3.483267 -0.612070 38 1 0 -1.058277 1.234472 -1.317756 39 1 0 -2.798262 0.078397 -2.523498 40 1 0 -5.985790 -1.449035 0.942035 41 1 0 -5.195906 -0.296267 -3.123342 42 1 0 -3.545107 2.262297 2.298117 43 1 0 3.084247 -1.338508 3.204212 44 1 0 -2.698879 4.504423 -1.109162 45 1 0 5.101140 -0.916323 2.288594 46 1 0 3.102113 -0.134168 -1.432899 47 1 0 7.236456 -0.222037 1.300245 48 1 0 5.258710 0.562659 -2.441595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433369 0.000000 3 F 8.743939 4.675466 0.000000 4 O 4.600934 4.267225 6.291872 0.000000 5 N 5.064329 3.606985 6.180717 2.932345 0.000000 6 N 2.560048 5.330300 8.709533 3.119639 4.805979 7 N 5.921282 4.729357 6.523273 2.774542 1.349459 8 N 7.144890 4.952991 6.342176 4.780322 2.187991 9 N 9.346250 12.843401 15.778256 9.539376 11.089276 10 C 3.853565 2.894147 5.668448 1.404046 2.473741 11 C 2.830991 3.090758 6.362398 2.389892 3.834747 12 C 3.661861 2.958457 6.378546 2.405065 1.447946 13 C 5.010350 2.369740 4.135122 2.417379 2.906234 14 C 3.915667 4.088012 6.376665 2.815806 5.020120 15 C 1.747397 4.142760 7.830696 3.017012 4.300915 16 C 5.223969 1.350696 3.588893 3.734318 3.462413 17 C 6.250176 3.613557 3.610109 2.744728 3.652280 18 C 2.535531 6.252543 9.966333 4.387427 5.651770 19 C 6.530863 2.332770 2.343067 4.864286 4.501020 20 C 7.395999 4.108359 2.353357 4.133400 4.649556 21 C 5.946331 3.798057 6.067779 4.199803 1.341043 22 C 1.710914 6.002498 10.142621 5.127537 5.861778 23 C 7.490185 3.588288 1.339001 4.990584 4.982864 24 C 3.976176 7.631126 11.124454 5.184257 6.608925 25 C 7.062863 5.356750 6.576909 4.014729 2.087753 26 C 4.700013 8.716125 12.426292 6.547143 7.726826 27 C 4.971322 8.062703 11.067796 4.910557 6.701898 28 C 6.074232 9.991854 13.530394 7.470781 8.748335 29 C 6.288557 9.425315 12.288679 6.080823 7.854177 30 C 6.761536 10.315414 13.472662 7.274447 8.809428 31 C 8.186065 11.705701 14.731950 8.500042 10.047689 32 H 2.768285 2.334172 6.068652 3.302716 4.099575 33 H 3.268188 3.890409 7.435122 2.589757 2.072510 34 H 3.397850 2.305071 6.346633 3.353152 2.058691 35 H 4.379796 4.946413 6.931516 2.527830 5.187898 36 H 4.785102 3.898362 5.440845 3.102826 5.164782 37 H 3.825274 4.595321 7.061198 3.845029 5.932546 38 H 5.197518 4.597439 6.382676 0.976518 2.439713 39 H 6.458228 4.490931 4.495798 2.322961 3.850494 40 H 6.934101 2.570146 2.607951 5.836966 5.203289 41 H 8.351479 5.192233 2.596600 4.754034 5.445883 42 H 5.851497 3.422966 6.094371 4.874187 2.130749 43 H 2.446385 6.812659 11.102124 6.171269 6.684318 44 H 7.997539 6.358156 7.068216 4.608883 3.128965 45 H 4.431007 8.685815 12.661605 7.039498 7.962130 46 H 4.901230 7.447350 10.147057 3.989824 6.057874 47 H 6.773873 10.847006 14.522400 8.507248 9.648440 48 H 7.112338 9.906346 12.410565 6.241155 8.169136 6 7 8 9 10 6 N 0.000000 7 N 5.086865 0.000000 8 N 6.957785 2.252879 0.000000 9 N 7.607419 10.697623 12.695164 0.000000 10 C 3.226818 2.969604 4.487126 10.377292 0.000000 11 C 2.493729 4.447836 5.928850 10.043782 1.559964 12 C 3.579099 2.425251 3.605183 10.428200 1.545763 13 C 4.666473 3.410112 4.384167 11.817990 1.533416 14 C 3.019695 5.376058 7.008611 10.089186 2.549633 15 C 1.298084 4.884148 6.487275 8.866463 2.553130 16 C 5.517172 4.294365 4.654328 12.918348 2.574775 17 C 5.492436 3.693009 4.702142 12.209513 2.546598 18 C 1.376309 5.984374 7.752216 6.861475 4.433696 19 C 6.846864 5.214172 5.197458 14.214152 3.864335 20 C 6.827412 4.717669 5.238079 13.562307 3.841697 21 C 6.051708 2.196926 1.323246 12.281824 3.593887 22 C 2.313828 6.462489 7.935113 7.769903 4.806196 23 C 7.389038 5.365805 5.448546 14.484043 4.329448 24 C 2.452403 6.703579 8.604567 5.392121 5.544059 25 C 6.396262 1.322819 1.352470 11.740335 4.116523 26 C 3.741488 7.872357 9.663095 4.830550 6.828339 27 C 2.828061 6.524813 8.605494 4.831709 5.609893 28 C 4.875528 8.734935 10.593557 3.509010 7.928388 29 C 4.212745 7.537658 9.634673 3.509889 6.902187 30 C 5.068659 8.589305 10.584705 2.591072 7.965181 31 C 6.463148 9.722804 11.724416 1.162559 9.283040 32 H 3.327853 4.960044 6.081726 10.933360 2.142503 33 H 2.963319 2.729736 4.162960 9.453651 2.159339 34 H 4.058856 3.300633 3.916814 11.109049 2.193414 35 H 2.788476 5.284924 7.158683 9.304495 2.827017 36 H 4.057500 5.498991 6.958198 11.053427 2.764306 37 H 3.253274 6.380892 7.968407 10.130306 3.498743 38 H 3.782137 1.922695 4.052147 9.714073 1.932077 39 H 5.264690 3.544072 4.943732 11.507149 2.708002 40 H 7.579209 6.049569 5.750685 15.053992 4.727115 41 H 7.569200 5.294935 5.826210 13.971521 4.711781 42 H 6.402889 3.226036 2.152156 12.888562 4.002769 43 H 3.357713 7.319695 8.675882 7.741068 5.824947 44 H 7.099642 2.102381 2.149244 11.903099 4.950581 45 H 4.104984 8.272803 9.905325 5.631905 7.116876 46 H 2.446862 5.794387 7.954998 5.651617 4.832504 47 H 5.842222 9.678195 11.460509 3.491113 8.905775 48 H 4.842218 7.686443 9.843781 3.492824 7.232427 11 12 13 14 15 11 C 0.000000 12 C 2.543829 0.000000 13 C 2.523608 2.526781 0.000000 14 C 1.529586 3.901159 3.067740 0.000000 15 C 1.504561 2.904405 3.870122 2.485603 0.000000 16 C 3.156142 3.098064 1.395058 3.817860 4.486110 17 C 3.568370 3.636696 1.396240 3.626324 4.914403 18 C 3.671866 4.444955 5.903694 4.274839 2.218509 19 C 4.435842 4.400134 2.450254 4.836691 5.823809 20 C 4.742292 4.801449 2.440969 4.680415 6.167092 21 C 4.895073 2.531170 3.607112 6.109864 5.429733 22 C 3.911144 4.572935 6.187438 4.755288 2.436560 23 C 5.068852 5.083638 2.796131 5.176085 6.524950 24 C 4.937106 5.568729 7.040446 5.325899 3.581800 25 C 5.633827 3.474513 4.212917 6.559551 6.142284 26 C 6.166563 6.699465 8.332967 6.603137 4.727294 27 C 5.217178 5.829285 7.057107 5.366527 4.119311 28 C 7.357768 7.829801 9.436985 7.676783 5.974399 29 C 6.579170 7.096783 8.326829 6.638058 5.504340 30 C 7.539924 8.008169 9.439325 7.696633 6.304054 31 C 8.914125 9.331006 10.738502 9.002007 7.714359 32 H 1.094440 2.813859 2.631934 2.150290 2.107687 33 H 2.798812 1.093093 3.463274 4.147597 2.578090 34 H 2.761859 1.089988 2.830447 4.230422 3.120818 35 H 2.164533 4.181857 3.538852 1.090977 2.742307 36 H 2.170732 4.235391 2.693877 1.093013 3.440672 37 H 2.163187 4.699227 4.009243 1.093042 2.718540 38 H 3.219630 2.408712 2.728952 3.779505 3.744887 39 H 3.758472 3.870331 2.129929 3.640056 4.941248 40 H 5.146192 5.084468 3.426255 5.612778 6.464203 41 H 5.626595 5.709484 3.426311 5.388055 7.025201 42 H 5.084844 2.870972 3.915978 6.385825 5.613753 43 H 4.945536 5.449460 7.188885 5.796458 3.496628 44 H 6.481173 4.457476 5.010457 7.274481 6.979139 45 H 6.353223 6.868672 8.598853 6.912901 4.857659 46 H 4.563817 5.236909 6.213545 4.602293 3.711224 47 H 8.297451 8.728722 10.419969 8.653404 6.871279 48 H 7.042690 7.534313 8.578226 6.965186 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371030 0.000000 18 C 6.638384 6.812468 0.000000 19 C 1.384591 2.782639 7.996963 0.000000 20 C 2.757966 1.391103 8.147167 2.424526 0.000000 21 C 3.739571 4.287151 6.822137 4.496798 4.968411 22 C 6.654548 7.289173 1.372882 8.007197 8.555395 23 C 2.367604 2.385368 8.643419 1.386553 1.385687 24 C 7.913059 7.792721 1.469587 9.263266 9.160929 25 C 4.873793 4.318055 7.248972 5.539783 5.043708 26 C 9.123325 9.148969 2.509581 10.488341 10.514282 27 C 8.115252 7.575596 2.480443 9.414859 8.945695 28 C 10.319228 10.143347 3.778268 11.676395 11.521251 29 C 9.435988 8.743756 3.759868 10.718339 10.103183 30 C 10.464802 9.967196 4.270432 11.786316 11.340159 31 C 11.810168 11.184698 5.698925 13.117037 12.547669 32 H 2.736948 3.852814 4.305965 3.966694 4.819181 33 H 4.135300 4.487769 3.623126 5.466189 5.743350 34 H 2.891466 4.125342 4.780574 4.168275 5.119325 35 H 4.551666 3.838178 4.087234 5.570209 4.988415 36 H 3.353515 2.999201 5.341434 4.134561 3.840336 37 H 4.532293 4.627847 4.294461 5.493429 5.571906 38 H 4.016256 2.897615 4.924647 5.070666 4.217106 39 H 3.351517 1.084176 6.603687 3.866748 2.148521 40 H 2.152461 3.866009 8.648940 1.083424 3.410683 41 H 3.841988 2.165482 8.915849 3.400183 1.084109 42 H 3.669612 4.781083 7.095398 4.354880 5.341871 43 H 7.573024 8.328396 2.219335 8.915072 9.581444 44 H 5.760095 4.866475 7.953922 6.321004 5.497080 45 H 9.244855 9.539430 2.743402 10.613073 10.879504 46 H 7.354261 6.617643 2.667366 8.608221 7.975438 47 H 11.249629 11.172606 4.654113 12.615918 12.549536 48 H 9.777245 8.827710 4.627640 11.004283 10.153201 21 22 23 24 25 21 C 0.000000 22 C 6.868161 0.000000 23 C 5.037726 8.844675 0.000000 24 C 7.818313 2.537354 9.797055 0.000000 25 C 2.088757 7.657207 5.590170 7.945557 0.000000 26 C 8.863052 3.025526 11.097393 1.402690 9.064042 27 C 7.983113 3.773914 9.756874 1.402222 7.756588 28 C 9.902414 4.408319 12.201492 2.424114 9.890479 29 C 9.120343 4.955555 10.990738 2.424825 8.702695 30 C 10.023468 5.215444 12.158333 2.801050 9.729972 31 C 11.250815 6.620295 13.428436 4.229562 10.807754 32 H 4.931235 4.211405 4.838682 5.685524 6.023655 33 H 3.202666 3.816656 6.126014 4.650286 3.870024 34 H 2.644846 4.594916 5.109238 6.045850 4.134165 35 H 6.392048 4.863490 5.725801 4.888167 6.513036 36 H 6.129630 5.779464 4.314477 6.389603 6.559999 37 H 6.991640 4.636170 5.930595 5.351623 7.579057 38 H 3.677000 5.657040 5.118848 5.616876 3.140563 39 H 4.676485 7.271325 3.372603 7.414571 4.264831 40 H 5.006716 8.508621 2.162044 9.979068 6.287179 41 H 5.754977 9.427884 2.144410 9.833175 5.510946 42 H 1.081215 6.935250 5.134054 8.206926 3.148520 43 H 7.603606 1.080670 9.816076 2.946969 8.461955 44 H 3.134438 8.476915 6.177235 8.509944 1.081432 45 H 9.014317 2.728840 11.340664 2.164397 9.442030 46 H 7.377771 4.037958 8.852131 2.146100 7.044970 47 H 10.755676 5.068634 13.191570 3.407409 10.804034 48 H 9.447980 5.897521 11.144472 3.408379 8.804446 26 27 28 29 30 26 C 0.000000 27 C 2.413965 0.000000 28 C 1.384424 2.788051 0.000000 29 C 2.788835 1.385340 2.426513 0.000000 30 C 2.411058 2.410468 1.402279 1.401133 0.000000 31 C 3.716555 3.717052 2.451664 2.451815 1.428513 32 H 6.804987 6.137967 8.072378 7.516602 8.388435 33 H 5.725881 4.965968 6.829154 6.203722 7.039714 34 H 7.069424 6.510462 8.290622 7.818137 8.626309 35 H 6.226473 4.673695 7.165608 5.860058 7.013059 36 H 7.684340 6.354041 8.742092 7.593588 8.707115 37 H 6.512421 5.538914 7.607941 6.789383 7.733234 38 H 6.937922 5.277272 7.794099 6.353872 7.543904 39 H 8.800412 7.018198 9.686847 8.093885 9.376945 40 H 11.145345 10.238974 12.382316 11.569880 12.581978 41 H 11.211968 9.487157 12.145929 10.566642 11.856824 42 H 9.183337 8.532363 10.303034 9.725488 10.554524 43 H 2.918162 4.319830 4.253473 5.319673 5.296378 44 H 9.627587 8.171198 10.342469 8.996212 10.056453 45 H 1.084960 3.403773 2.130377 3.873698 3.387816 46 H 3.392384 1.084178 3.872148 2.147429 3.397154 47 H 2.146583 3.872768 1.084728 3.408972 2.158664 48 H 3.873680 2.148061 3.409138 1.084855 2.157521 31 32 33 34 35 31 C 0.000000 32 H 9.788462 0.000000 33 H 8.357452 3.258242 0.000000 34 H 9.988287 2.601636 1.779668 0.000000 35 H 8.254353 3.058773 4.257043 4.739214 0.000000 36 H 9.985609 2.498044 4.714076 4.523851 1.776345 37 H 9.041457 2.475363 4.855025 4.871431 1.774348 38 H 8.711873 4.031773 2.592287 3.460350 3.481443 39 H 10.525709 4.311852 4.524647 4.584299 3.532106 40 H 13.939443 4.492604 6.144135 4.648312 6.441600 41 H 13.001260 5.798590 6.596769 6.119930 5.549384 42 H 11.828104 4.891450 3.586878 2.544437 6.825043 43 H 6.630535 5.144505 4.655127 5.374982 5.920611 44 H 11.037543 6.955330 4.764047 5.186344 7.108507 45 H 4.580062 6.836930 5.913141 7.076724 6.696268 46 H 4.596288 5.570316 4.494581 6.014746 3.808399 47 H 2.674051 8.950223 7.709510 9.124115 8.187709 48 H 2.674465 8.046047 6.705311 8.350610 6.072951 36 37 38 39 40 36 H 0.000000 37 H 1.772702 0.000000 38 H 3.981100 4.814729 0.000000 39 H 3.154453 4.697440 2.412026 0.000000 40 H 4.939193 6.139769 6.048822 4.950081 0.000000 41 H 4.510128 6.278113 4.766894 2.499777 4.298846 42 H 6.393558 7.165190 4.507248 5.345574 4.644338 43 H 6.815807 5.598210 6.650482 8.331758 9.348541 44 H 7.243432 8.325349 3.664378 4.647572 7.103158 45 H 7.999007 6.732191 7.454535 9.303023 11.181101 46 H 5.517912 4.918453 4.381241 6.004083 9.484680 47 H 9.730178 8.525659 8.819180 10.742757 13.283886 48 H 7.836101 7.196951 6.451253 8.071927 11.913633 41 42 43 44 45 41 H 0.000000 42 H 6.218006 0.000000 43 H 10.473067 7.598364 0.000000 44 H 5.773967 4.165667 9.283834 0.000000 45 H 11.649149 9.212019 2.254873 10.088088 0.000000 46 H 8.470005 7.990560 4.790986 7.434570 4.296206 47 H 13.196108 11.108994 4.702386 11.263017 2.453251 48 H 10.511971 10.142033 6.341755 8.979761 4.958518 46 47 48 46 H 0.000000 47 H 4.956873 0.000000 48 H 2.480715 4.304485 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758040 0.0625143 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1442302749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000014 -0.000041 0.000002 Rot= 1.000000 -0.000039 -0.000003 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3388 3172. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1447 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924309 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003748 -0.000010499 0.000001079 2 9 -0.000000652 -0.000002215 -0.000001988 3 9 0.000010457 0.000002229 0.000003983 4 8 0.000010074 -0.000000197 0.000001635 5 7 0.000015207 -0.000013081 -0.000005493 6 7 0.000007071 -0.000000050 -0.000013853 7 7 0.000017445 0.000011808 0.000017302 8 7 -0.000001953 0.000009761 0.000011928 9 7 0.000009794 0.000005925 -0.000008739 10 6 -0.000006108 0.000005457 -0.000004994 11 6 -0.000003103 -0.000010750 -0.000001414 12 6 -0.000007571 -0.000000504 0.000013508 13 6 0.000002506 0.000002460 -0.000000200 14 6 0.000002808 -0.000001855 -0.000005691 15 6 -0.000006262 0.000006029 0.000007382 16 6 -0.000013438 -0.000002987 0.000000797 17 6 -0.000002319 -0.000000426 -0.000001057 18 6 -0.000007113 -0.000010478 -0.000003879 19 6 0.000019868 -0.000000953 0.000015978 20 6 0.000002707 0.000003904 0.000002441 21 6 -0.000007959 0.000003061 0.000002984 22 6 0.000001129 0.000006038 0.000000045 23 6 -0.000017595 0.000001560 -0.000014544 24 6 0.000002129 0.000001454 0.000002038 25 6 -0.000020451 -0.000011609 -0.000001300 26 6 0.000002199 -0.000004707 0.000007214 27 6 0.000001060 0.000004706 -0.000013500 28 6 0.000009238 -0.000001883 0.000007100 29 6 -0.000005910 0.000002356 -0.000005562 30 6 0.000001767 0.000003559 -0.000009647 31 6 -0.000017402 -0.000005495 0.000015005 32 1 -0.000000424 0.000003121 -0.000004587 33 1 -0.000000068 -0.000004602 -0.000001659 34 1 0.000003742 0.000001611 -0.000001139 35 1 0.000001134 0.000002077 -0.000003847 36 1 0.000003338 0.000003023 -0.000000082 37 1 -0.000001689 0.000002989 -0.000002267 38 1 -0.000008886 -0.000001924 -0.000000499 39 1 -0.000000335 0.000003008 0.000000362 40 1 -0.000003981 -0.000001595 -0.000002134 41 1 -0.000001977 0.000003169 -0.000000799 42 1 0.000005252 -0.000002034 0.000002196 43 1 -0.000000209 -0.000004109 -0.000001844 44 1 0.000002165 -0.000000014 0.000005685 45 1 0.000000644 -0.000000078 -0.000006446 46 1 0.000001455 0.000001330 0.000001316 47 1 -0.000000210 -0.000001369 -0.000002089 48 1 -0.000001322 0.000002780 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020451 RMS 0.000006832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013139 RMS 0.000003570 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.71D-08 DEPred=-1.93D-08 R= 8.86D-01 Trust test= 8.86D-01 RLast= 4.52D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00248 0.00364 0.00501 0.00656 Eigenvalues --- 0.00808 0.00991 0.01308 0.01368 0.01523 Eigenvalues --- 0.01791 0.01808 0.01975 0.02044 0.02061 Eigenvalues --- 0.02073 0.02135 0.02142 0.02176 0.02181 Eigenvalues --- 0.02182 0.02187 0.02211 0.02213 0.02216 Eigenvalues --- 0.02239 0.02248 0.02271 0.02279 0.02287 Eigenvalues --- 0.02416 0.02481 0.02522 0.02906 0.03837 Eigenvalues --- 0.04003 0.04886 0.04982 0.05488 0.05618 Eigenvalues --- 0.05697 0.05778 0.05911 0.06076 0.06268 Eigenvalues --- 0.06823 0.08130 0.08753 0.09399 0.12753 Eigenvalues --- 0.14741 0.15707 0.15959 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16062 0.16113 0.16261 0.16639 0.17185 Eigenvalues --- 0.17914 0.18983 0.21240 0.21994 0.22253 Eigenvalues --- 0.22668 0.22997 0.23489 0.24034 0.24178 Eigenvalues --- 0.24373 0.24747 0.24911 0.24978 0.25014 Eigenvalues --- 0.25143 0.25392 0.25800 0.26100 0.26583 Eigenvalues --- 0.27469 0.27940 0.28901 0.29514 0.30698 Eigenvalues --- 0.31966 0.33123 0.33697 0.34439 0.34478 Eigenvalues --- 0.34517 0.34619 0.34793 0.35102 0.35295 Eigenvalues --- 0.35402 0.35410 0.35479 0.35493 0.35546 Eigenvalues --- 0.35625 0.35730 0.35811 0.35964 0.36054 Eigenvalues --- 0.37345 0.41562 0.41762 0.42440 0.42891 Eigenvalues --- 0.43164 0.44098 0.45169 0.45516 0.46407 Eigenvalues --- 0.46768 0.46956 0.47513 0.47632 0.47788 Eigenvalues --- 0.48664 0.48819 0.49217 0.50512 0.52573 Eigenvalues --- 0.53503 0.54196 0.56580 0.57774 0.62393 Eigenvalues --- 0.63516 0.67161 1.28136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.52642015D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06007 0.16224 -0.22231 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048546 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00003 -0.00001 -0.00004 3.30206 R2 3.23316 -0.00000 0.00000 0.00000 0.00000 3.23316 R3 2.55244 -0.00000 -0.00001 -0.00001 -0.00001 2.55243 R4 2.53034 -0.00001 0.00001 -0.00001 -0.00000 2.53034 R5 2.65326 0.00000 0.00001 0.00001 0.00002 2.65328 R6 1.84535 -0.00000 0.00000 0.00000 0.00001 1.84536 R7 2.55011 -0.00000 0.00001 -0.00000 0.00001 2.55011 R8 2.73622 -0.00000 0.00000 -0.00001 -0.00000 2.73622 R9 2.53420 0.00001 -0.00001 0.00001 0.00000 2.53420 R10 2.45302 0.00001 0.00000 0.00001 0.00002 2.45304 R11 2.60085 -0.00000 -0.00001 -0.00001 -0.00001 2.60084 R12 2.49977 0.00001 0.00000 0.00001 0.00001 2.49977 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50058 R14 2.55580 0.00000 -0.00001 -0.00000 -0.00001 2.55579 R15 2.19692 0.00001 -0.00000 0.00001 0.00000 2.19692 R16 2.94790 0.00000 -0.00001 0.00001 -0.00000 2.94790 R17 2.92107 0.00001 0.00000 0.00002 0.00002 2.92109 R18 2.89774 0.00000 0.00001 0.00000 0.00001 2.89775 R19 2.89050 0.00000 0.00001 0.00000 0.00001 2.89051 R20 2.84321 0.00000 0.00000 0.00000 0.00001 2.84322 R21 2.06819 -0.00000 0.00000 -0.00001 -0.00001 2.06819 R22 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05978 -0.00000 0.00000 -0.00001 -0.00000 2.05978 R24 2.63628 0.00001 0.00001 0.00001 0.00002 2.63630 R25 2.63851 0.00000 -0.00001 -0.00000 -0.00001 2.63850 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06550 -0.00000 0.00000 -0.00001 -0.00001 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61650 -0.00001 0.00000 -0.00002 -0.00002 2.61648 R30 2.62880 -0.00000 0.00001 0.00000 0.00001 2.62881 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00001 2.59438 R33 2.77712 0.00000 0.00001 0.00001 0.00002 2.77713 R34 2.62020 0.00001 -0.00000 0.00002 0.00002 2.62022 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00001 -0.00000 -0.00001 2.61856 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00001 -0.00000 2.04320 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65070 0.00001 0.00000 0.00001 0.00001 2.65071 R41 2.64982 0.00001 -0.00000 0.00001 0.00001 2.64983 R42 2.04361 -0.00000 0.00000 -0.00000 0.00000 2.04361 R43 2.61618 0.00000 -0.00001 -0.00000 -0.00001 2.61618 R44 2.05028 -0.00000 0.00000 -0.00001 -0.00000 2.05027 R45 2.61791 -0.00000 0.00000 -0.00001 -0.00001 2.61791 R46 2.04880 -0.00000 -0.00000 -0.00001 -0.00001 2.04879 R47 2.64992 0.00001 0.00000 0.00001 0.00001 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64776 0.00001 -0.00000 0.00001 0.00000 2.64776 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69950 -0.00001 0.00000 -0.00002 -0.00001 2.69948 A1 1.56347 -0.00000 0.00001 -0.00000 0.00001 1.56348 A2 1.86989 -0.00001 -0.00000 -0.00002 -0.00003 1.86986 A3 2.09745 0.00001 -0.00001 0.00002 0.00001 2.09746 A4 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27419 -0.00001 0.00001 -0.00002 -0.00001 2.27417 A6 1.95598 -0.00001 0.00000 -0.00002 -0.00001 1.95597 A7 1.79330 -0.00000 0.00000 -0.00001 -0.00001 1.79329 A8 1.79127 -0.00001 0.00001 -0.00002 -0.00001 1.79126 A9 1.87372 0.00000 -0.00001 -0.00000 -0.00001 1.87371 A10 1.90495 0.00000 -0.00000 -0.00001 -0.00002 1.90494 A11 1.93182 -0.00000 -0.00000 0.00000 0.00000 1.93182 A12 1.91959 -0.00001 0.00001 -0.00001 0.00000 1.91959 A13 1.90820 0.00000 0.00001 0.00000 0.00002 1.90822 A14 1.92492 0.00001 -0.00001 0.00002 0.00001 1.92493 A15 1.94120 0.00001 -0.00001 0.00002 0.00001 1.94121 A16 1.96925 -0.00000 0.00001 -0.00001 -0.00000 1.96925 A17 1.85549 -0.00000 0.00001 -0.00002 -0.00001 1.85549 A18 1.92002 -0.00001 0.00001 -0.00001 0.00000 1.92002 A19 1.90124 0.00000 -0.00001 0.00002 0.00001 1.90124 A20 1.87321 0.00000 -0.00002 0.00001 -0.00001 1.87320 A21 1.94433 0.00001 0.00001 -0.00001 0.00000 1.94434 A22 1.89351 -0.00000 -0.00000 0.00001 0.00001 1.89351 A23 1.87770 -0.00000 -0.00000 -0.00000 -0.00001 1.87769 A24 1.89563 -0.00000 0.00001 -0.00003 -0.00002 1.89561 A25 1.94559 -0.00000 -0.00001 0.00002 0.00002 1.94561 A26 1.90618 0.00000 -0.00000 0.00000 0.00000 1.90618 A27 2.14724 0.00000 -0.00001 -0.00001 -0.00002 2.14722 A28 2.10611 -0.00000 0.00001 0.00000 0.00001 2.10612 A29 2.02983 -0.00000 0.00001 0.00000 0.00001 2.02984 A30 1.92428 0.00000 -0.00001 0.00001 0.00001 1.92429 A31 1.93075 -0.00000 -0.00001 -0.00001 -0.00001 1.93074 A32 1.92029 -0.00000 0.00001 -0.00002 -0.00001 1.92029 A33 1.89977 0.00000 -0.00000 0.00000 0.00000 1.89977 A34 1.89659 0.00000 0.00000 0.00001 0.00001 1.89660 A35 1.89142 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98251 0.00000 0.00000 0.00001 0.00001 1.98252 A37 2.10947 0.00000 -0.00001 0.00002 0.00000 2.10947 A38 2.19092 -0.00001 0.00001 -0.00003 -0.00001 2.19090 A39 2.08243 0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04272 -0.00000 0.00000 0.00001 0.00001 2.04273 A41 2.15804 0.00000 -0.00001 -0.00000 -0.00001 2.15803 A42 2.13390 0.00000 -0.00000 0.00000 0.00000 2.13390 A43 2.05588 -0.00000 -0.00000 0.00001 0.00000 2.05588 A44 2.09338 -0.00000 0.00001 -0.00001 -0.00000 2.09338 A45 2.00062 0.00000 -0.00000 0.00001 0.00001 2.00063 A46 2.07672 0.00000 -0.00000 0.00001 0.00001 2.07673 A47 2.20584 -0.00001 0.00001 -0.00002 -0.00001 2.20582 A48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11067 0.00000 -0.00000 0.00002 0.00002 2.11069 A50 2.12381 -0.00001 0.00001 -0.00002 -0.00002 2.12379 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00001 2.06676 A52 2.12170 0.00000 -0.00000 0.00000 0.00000 2.12170 A53 2.09472 -0.00000 0.00000 0.00000 0.00001 2.09472 A54 1.92709 0.00001 -0.00000 0.00001 0.00001 1.92710 A55 2.14399 -0.00001 0.00002 -0.00001 0.00001 2.14400 A56 2.21208 -0.00000 -0.00002 -0.00000 -0.00002 2.21206 A57 1.92216 0.00000 -0.00001 -0.00000 -0.00001 1.92215 A58 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A59 2.25384 0.00000 0.00001 0.00001 0.00001 2.25385 A60 2.06905 -0.00000 -0.00001 -0.00001 -0.00001 2.06904 A61 2.08502 0.00000 -0.00000 0.00001 0.00001 2.08503 A62 2.12911 -0.00000 0.00001 0.00000 0.00001 2.12912 A63 2.12532 -0.00000 0.00001 -0.00001 -0.00000 2.12531 A64 2.08489 -0.00000 -0.00000 0.00000 0.00000 2.08489 A65 2.07297 0.00000 -0.00001 0.00001 0.00000 2.07298 A66 2.00228 0.00001 -0.00001 0.00002 0.00001 2.00229 A67 2.12293 -0.00001 0.00000 -0.00002 -0.00002 2.12292 A68 2.15796 -0.00000 0.00000 0.00001 0.00001 2.15797 A69 2.10940 -0.00000 0.00000 -0.00000 -0.00000 2.10940 A70 2.10127 0.00000 0.00001 0.00000 0.00001 2.10128 A71 2.07250 0.00000 -0.00002 0.00000 -0.00001 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07319 -0.00000 0.00000 0.00000 0.00000 2.07319 A74 2.10013 0.00000 -0.00000 0.00000 -0.00000 2.10013 A75 2.09108 -0.00000 0.00001 -0.00001 -0.00000 2.09107 A76 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A77 2.09277 0.00000 -0.00000 0.00001 0.00000 2.09278 A78 2.09052 -0.00000 0.00001 -0.00001 -0.00000 2.09052 A79 2.10024 0.00000 -0.00001 -0.00000 -0.00001 2.10024 A80 2.09242 0.00000 0.00000 0.00001 0.00001 2.09243 A81 2.09252 0.00001 -0.00001 0.00002 0.00001 2.09253 A82 2.09452 -0.00001 0.00001 -0.00001 -0.00000 2.09452 A83 2.09614 -0.00000 0.00000 -0.00001 -0.00000 2.09614 A84 3.14120 0.00001 -0.00001 0.00005 0.00004 3.14124 A85 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14131 D1 0.00652 0.00000 0.00001 0.00008 0.00009 0.00661 D2 3.12360 0.00000 0.00001 0.00001 0.00003 3.12362 D3 -0.00421 -0.00000 0.00000 -0.00007 -0.00007 -0.00429 D4 3.13412 -0.00000 0.00008 -0.00002 0.00006 3.13419 D5 -2.80735 -0.00000 0.00003 -0.00027 -0.00023 -2.80758 D6 -0.72729 -0.00001 0.00004 -0.00029 -0.00025 -0.72754 D7 1.39440 -0.00000 0.00003 -0.00027 -0.00025 1.39416 D8 3.10475 -0.00001 -0.00005 -0.00022 -0.00027 3.10448 D9 0.00055 -0.00001 -0.00000 -0.00016 -0.00016 0.00039 D10 -0.98682 -0.00000 -0.00003 0.00002 -0.00001 -0.98684 D11 1.09894 -0.00000 -0.00002 -0.00001 -0.00003 1.09891 D12 -3.12412 -0.00000 -0.00003 -0.00000 -0.00003 -3.12415 D13 2.10854 -0.00000 -0.00009 -0.00005 -0.00014 2.10840 D14 -2.08888 -0.00000 -0.00008 -0.00008 -0.00016 -2.08904 D15 -0.02876 -0.00000 -0.00008 -0.00008 -0.00016 -0.02892 D16 -0.00569 0.00000 -0.00001 0.00011 0.00010 -0.00559 D17 -3.13999 0.00000 0.00002 0.00008 0.00010 -3.13989 D18 -3.10489 0.00000 0.00004 0.00018 0.00022 -3.10467 D19 0.04399 0.00000 0.00007 0.00015 0.00022 0.04422 D20 -0.00685 -0.00000 -0.00001 -0.00007 -0.00008 -0.00693 D21 -3.12259 -0.00000 -0.00002 0.00000 -0.00001 -3.12260 D22 0.00355 -0.00000 0.00001 0.00001 0.00002 0.00358 D23 -3.13490 0.00000 -0.00003 0.00004 0.00000 -3.13489 D24 0.00480 0.00001 0.00001 0.00016 0.00017 0.00497 D25 -3.14157 0.00000 -0.00000 0.00002 0.00002 -3.14155 D26 0.00799 0.00000 0.00001 -0.00001 0.00000 0.00800 D27 -3.14125 0.00000 -0.00002 0.00002 0.00000 -3.14125 D28 -0.00809 -0.00001 -0.00002 -0.00010 -0.00011 -0.00820 D29 3.13838 0.00000 -0.00000 0.00005 0.00005 3.13843 D30 -0.92047 0.00000 0.00004 0.00007 0.00011 -0.92036 D31 1.24681 -0.00000 0.00006 0.00006 0.00012 1.24692 D32 -2.98771 0.00000 0.00005 0.00005 0.00010 -2.98762 D33 -2.99111 0.00000 0.00004 0.00009 0.00013 -2.99098 D34 -0.82384 0.00000 0.00006 0.00008 0.00014 -0.82370 D35 1.22483 0.00000 0.00005 0.00007 0.00012 1.22495 D36 1.17605 0.00000 0.00004 0.00007 0.00011 1.17616 D37 -2.93986 -0.00000 0.00006 0.00006 0.00012 -2.93974 D38 -0.89119 -0.00000 0.00005 0.00005 0.00010 -0.89109 D39 1.16785 0.00000 -0.00001 0.00008 0.00008 1.16793 D40 -0.91665 -0.00000 -0.00001 0.00009 0.00008 -0.91657 D41 -3.01762 0.00000 -0.00001 0.00009 0.00008 -3.01754 D42 -3.06399 -0.00000 -0.00001 0.00006 0.00005 -3.06394 D43 1.13469 -0.00000 -0.00001 0.00007 0.00005 1.13474 D44 -0.96628 -0.00000 -0.00001 0.00007 0.00006 -0.96622 D45 -0.95801 -0.00000 0.00001 0.00007 0.00008 -0.95793 D46 -3.04252 -0.00000 0.00000 0.00008 0.00008 -3.04244 D47 1.13970 0.00000 0.00000 0.00008 0.00008 1.13978 D48 -3.09319 -0.00000 -0.00000 0.00008 0.00008 -3.09311 D49 0.05305 -0.00000 -0.00003 0.00010 0.00007 0.05312 D50 1.12948 -0.00000 0.00000 0.00008 0.00008 1.12956 D51 -2.00747 -0.00000 -0.00003 0.00010 0.00007 -2.00740 D52 -0.98331 0.00000 -0.00001 0.00008 0.00007 -0.98324 D53 2.16293 0.00000 -0.00004 0.00010 0.00005 2.16299 D54 1.12604 -0.00000 0.00002 0.00009 0.00011 1.12615 D55 -0.97624 -0.00000 0.00003 0.00008 0.00011 -0.97612 D56 -3.06553 0.00000 0.00003 0.00009 0.00013 -3.06541 D57 -1.06885 0.00000 0.00001 0.00010 0.00010 -1.06875 D58 3.11206 0.00000 0.00002 0.00009 0.00011 3.11216 D59 1.02276 0.00000 0.00001 0.00010 0.00012 1.02288 D60 -3.11764 -0.00000 0.00003 0.00009 0.00012 -3.11752 D61 1.06327 -0.00000 0.00004 0.00008 0.00012 1.06339 D62 -1.02603 0.00000 0.00004 0.00009 0.00013 -1.02590 D63 1.92490 -0.00000 0.00008 -0.00008 0.00001 1.92490 D64 -1.24430 -0.00000 0.00009 -0.00016 -0.00007 -1.24437 D65 -2.17942 0.00000 0.00009 -0.00007 0.00002 -2.17940 D66 0.93457 -0.00000 0.00010 -0.00015 -0.00005 0.93452 D67 -0.11329 0.00000 0.00008 -0.00006 0.00002 -0.11327 D68 3.00069 -0.00000 0.00009 -0.00014 -0.00005 3.00065 D69 -0.00099 0.00000 -0.00002 -0.00000 -0.00002 -0.00101 D70 3.14136 0.00000 -0.00003 0.00002 -0.00001 3.14135 D71 3.13614 -0.00000 0.00001 -0.00002 -0.00001 3.13613 D72 -0.00469 0.00000 -0.00000 -0.00000 -0.00000 -0.00469 D73 3.14104 -0.00000 0.00002 -0.00001 0.00002 3.14105 D74 0.00787 -0.00000 0.00003 -0.00001 0.00002 0.00789 D75 0.00379 0.00000 -0.00001 0.00001 0.00001 0.00379 D76 -3.12937 0.00000 -0.00000 0.00001 0.00001 -3.12936 D77 -3.13871 0.00000 -0.00001 0.00001 0.00000 -3.13871 D78 0.00294 0.00000 -0.00001 0.00001 0.00000 0.00294 D79 0.00214 -0.00000 0.00000 -0.00001 -0.00000 0.00213 D80 -3.13940 -0.00000 0.00000 -0.00001 -0.00001 -3.13941 D81 -0.00047 -0.00000 0.00001 -0.00001 -0.00000 -0.00047 D82 -3.14090 0.00000 -0.00000 0.00001 0.00000 -3.14089 D83 3.13252 -0.00000 0.00001 -0.00001 -0.00001 3.13251 D84 -0.00791 0.00000 -0.00000 0.00001 0.00000 -0.00791 D85 0.00141 0.00000 -0.00001 0.00005 0.00005 0.00145 D86 -3.13658 0.00000 -0.00010 -0.00001 -0.00011 -3.13668 D87 3.13959 0.00000 0.00004 0.00002 0.00006 3.13965 D88 0.00160 -0.00000 -0.00005 -0.00004 -0.00009 0.00152 D89 -3.05657 -0.00000 -0.00078 0.00001 -0.00077 -3.05735 D90 0.08552 -0.00000 -0.00078 -0.00000 -0.00078 0.08474 D91 0.08856 0.00000 -0.00083 0.00004 -0.00079 0.08777 D92 -3.05253 0.00000 -0.00082 0.00002 -0.00080 -3.05333 D93 -3.14154 -0.00000 0.00000 -0.00001 -0.00001 -3.14154 D94 0.00153 0.00000 0.00000 0.00001 0.00001 0.00154 D95 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 D96 -3.14012 0.00000 0.00000 0.00001 0.00001 -3.14011 D97 3.14076 0.00000 -0.00001 0.00002 0.00001 3.14077 D98 -0.00233 0.00000 -0.00001 0.00000 -0.00000 -0.00233 D99 -0.00198 0.00000 -0.00000 0.00000 0.00000 -0.00198 D100 3.13812 -0.00000 0.00000 -0.00001 -0.00001 3.13811 D101 -3.13724 -0.00000 -0.00004 -0.00001 -0.00005 -3.13728 D102 0.01084 -0.00000 -0.00009 -0.00002 -0.00011 0.01074 D103 0.00386 -0.00000 -0.00005 0.00000 -0.00004 0.00382 D104 -3.13124 -0.00000 -0.00010 -0.00001 -0.00011 -3.13135 D105 3.13804 0.00000 0.00003 0.00001 0.00004 3.13808 D106 -0.00165 0.00000 0.00002 0.00001 0.00003 -0.00162 D107 -0.00307 -0.00000 0.00004 -0.00000 0.00004 -0.00303 D108 3.14042 -0.00000 0.00003 -0.00001 0.00003 3.14045 D109 -0.00202 0.00000 0.00002 -0.00000 0.00002 -0.00200 D110 -3.14052 -0.00000 -0.00001 -0.00000 -0.00001 -3.14053 D111 3.13319 0.00000 0.00008 0.00001 0.00008 3.13327 D112 -0.00531 0.00000 0.00005 0.00001 0.00005 -0.00526 D113 0.00045 0.00000 -0.00001 -0.00000 -0.00001 0.00044 D114 -3.13999 -0.00000 -0.00001 -0.00000 -0.00002 -3.14001 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00033 0.00000 -0.00001 0.00000 -0.00001 -0.00033 D117 -0.00067 0.00000 0.00001 0.00000 0.00001 -0.00066 D118 -3.14108 0.00000 -0.00001 0.00000 -0.00001 -3.14108 D119 3.13784 0.00000 0.00004 0.00000 0.00004 3.13788 D120 -0.00257 0.00000 0.00002 0.00000 0.00002 -0.00254 D121 0.00145 -0.00000 -0.00002 0.00000 -0.00002 0.00144 D122 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D123 -3.14129 0.00000 -0.00001 0.00000 -0.00001 -3.14130 D124 -0.00088 0.00000 0.00001 -0.00000 0.00001 -0.00088 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002913 0.000006 NO RMS Displacement 0.000485 0.000004 NO Predicted change in Energy=-1.212853D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749564 -1.702985 2.570282 2 9 0 -3.564813 -1.114333 1.737730 3 9 0 -6.999412 -1.095300 -1.434507 4 8 0 -0.862260 0.279948 -1.255832 5 7 0 -2.126657 2.034387 0.724610 6 7 0 1.548402 -1.023615 0.234871 7 7 0 -1.823214 2.734140 -0.388636 8 7 0 -3.504519 3.734040 0.728908 9 7 0 8.645023 0.942892 -1.673936 10 6 0 -1.552622 -0.212391 -0.136735 11 6 0 -0.885767 -1.564631 0.263557 12 6 0 -1.427402 0.802057 1.022846 13 6 0 -3.028688 -0.454607 -0.474289 14 6 0 -0.803356 -2.516386 -0.931020 15 6 0 0.477746 -1.385029 0.873713 16 6 0 -3.962305 -0.889879 0.466518 17 6 0 -3.506035 -0.248810 -1.770152 18 6 0 2.649031 -0.969351 1.059420 19 6 0 -5.297662 -1.112338 0.175994 20 6 0 -4.837760 -0.458822 -2.113061 21 6 0 -3.130807 2.640985 1.374318 22 6 0 2.401354 -1.306056 2.367128 23 6 0 -5.712694 -0.887501 -1.127751 24 6 0 3.944136 -0.567376 0.493000 25 6 0 -2.679373 3.741483 -0.342651 26 6 0 5.121738 -0.587795 1.254834 27 6 0 4.012407 -0.150453 -0.844071 28 6 0 6.331026 -0.200228 0.703442 29 6 0 5.216886 0.238762 -1.407009 30 6 0 6.385476 0.216799 -0.634292 31 6 0 7.631130 0.617010 -1.207708 32 1 0 -1.529160 -2.010016 1.028718 33 1 0 -0.369241 1.031473 1.172893 34 1 0 -1.842810 0.403438 1.948377 35 1 0 -0.146378 -2.103741 -1.698051 36 1 0 -1.793962 -2.677522 -1.363925 37 1 0 -0.405189 -3.483207 -0.612498 38 1 0 -1.058502 1.234531 -1.317901 39 1 0 -2.798398 0.078473 -2.523527 40 1 0 -5.985765 -1.448820 0.942222 41 1 0 -5.196112 -0.296064 -3.123204 42 1 0 -3.544898 2.262055 2.298418 43 1 0 3.084184 -1.338805 3.204096 44 1 0 -2.699410 4.504276 -1.108967 45 1 0 5.100805 -0.914781 2.289133 46 1 0 3.102515 -0.135619 -1.433402 47 1 0 7.236179 -0.220613 1.300870 48 1 0 5.259168 0.561144 -2.441995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433228 0.000000 3 F 8.743811 4.675459 0.000000 4 O 4.600994 4.267227 6.291888 0.000000 5 N 5.064297 3.606819 6.180653 2.932389 0.000000 6 N 2.560045 5.330271 8.709597 3.119738 4.805963 7 N 5.921356 4.729201 6.523149 2.774620 1.349463 8 N 7.144867 4.952583 6.341701 4.780322 2.188000 9 N 9.346246 12.843354 15.778463 9.539536 11.089341 10 C 3.853552 2.894137 5.668444 1.404057 2.473751 11 C 2.830977 3.090832 6.362416 2.389889 3.834750 12 C 3.661826 2.958402 6.378546 2.405069 1.447943 13 C 5.010294 2.369746 4.135112 2.417393 2.906219 14 C 3.915648 4.088230 6.376840 2.815752 5.020137 15 C 1.747377 4.142715 7.830691 3.017073 4.300879 16 C 5.223856 1.350689 3.588887 3.734335 3.462304 17 C 6.250129 3.613561 3.610108 2.744751 3.652330 18 C 2.535527 6.252439 9.966343 4.387517 5.651702 19 C 6.530729 2.332763 2.343066 4.864296 4.500903 20 C 7.395933 4.108367 2.353355 4.133427 4.649575 21 C 5.946232 3.797741 6.067572 4.199820 1.341043 22 C 1.710916 6.002338 10.142546 5.127614 5.861682 23 C 7.490076 3.588290 1.339000 4.990596 4.982804 24 C 3.976178 7.631044 11.124532 5.184382 6.608884 25 C 7.062932 5.356392 6.576424 4.014725 2.087754 26 C 4.699995 8.715882 12.426278 6.547111 7.726332 27 C 4.971348 8.062817 11.068039 4.910924 6.702417 28 C 6.074215 9.991646 13.530431 7.470790 8.747935 29 C 6.288576 9.425418 12.288955 6.081166 7.854661 30 C 6.761535 10.315360 13.472830 7.274612 8.809464 31 C 8.186057 11.705652 14.732148 8.500212 10.047747 32 H 2.768262 2.334273 6.068594 3.302705 4.099595 33 H 3.268284 3.890399 7.435110 2.589703 2.072512 34 H 3.397673 2.305059 6.346705 3.353160 2.058682 35 H 4.379724 4.946637 6.931845 2.527849 5.187957 36 H 4.785105 3.898684 5.441058 3.102641 5.164760 37 H 3.825275 4.595472 7.061272 3.845014 5.932550 38 H 5.197698 4.597351 6.382486 0.976520 2.439790 39 H 6.458213 4.490934 4.495800 2.322988 3.850615 40 H 6.933963 2.570160 2.607929 5.836984 5.203153 41 H 8.351423 5.192242 2.596607 4.754065 5.445937 42 H 5.851312 3.422684 6.094279 4.874217 2.130754 43 H 2.446384 6.812473 11.102019 6.171365 6.684246 44 H 7.997649 6.357781 7.067620 4.608865 3.128962 45 H 4.430982 8.685436 12.661489 7.039340 7.961252 46 H 4.901275 7.447632 10.147409 3.990447 6.058893 47 H 6.773847 10.846705 14.522376 8.507174 9.647787 48 H 7.112364 9.906562 12.410947 6.241629 8.169960 6 7 8 9 10 6 N 0.000000 7 N 5.086971 0.000000 8 N 6.957828 2.252885 0.000000 9 N 7.607412 10.697876 12.695493 0.000000 10 C 3.226844 2.969633 4.487044 10.377361 0.000000 11 C 2.493733 4.447875 5.928771 10.043780 1.559962 12 C 3.579021 2.425261 3.605183 10.428145 1.545772 13 C 4.666523 3.410074 4.383932 11.818108 1.533422 14 C 3.019675 5.376087 7.008529 10.089123 2.549644 15 C 1.298093 4.884209 6.487240 8.866462 2.553131 16 C 5.517195 4.294241 4.653928 12.918410 2.574777 17 C 5.492520 3.693029 4.701957 12.209735 2.546606 18 C 1.376303 5.984454 7.752245 6.861474 4.433696 19 C 6.846892 5.214018 5.196966 14.214242 3.864328 20 C 6.827506 4.717641 5.237787 13.562561 3.841709 21 C 6.051663 2.196926 1.323248 12.281919 3.593842 22 C 2.313832 6.462538 7.935091 7.769901 4.806179 23 C 7.389099 5.365690 5.448106 14.484222 4.329444 24 C 2.452412 6.703702 8.604667 5.392111 5.544089 25 C 6.396387 1.322824 1.352464 11.740800 4.116441 26 C 3.741523 7.872014 9.662669 4.830552 6.828211 27 C 2.828046 6.525547 8.606261 4.831688 5.610143 28 C 4.875553 8.734689 10.593256 3.509021 7.928301 29 C 4.212736 7.538369 9.635457 3.509867 6.902418 30 C 5.068663 8.589525 10.584956 2.591066 7.965247 31 C 6.463146 9.723052 11.724719 1.162561 9.283113 32 H 3.327848 4.960078 6.081620 10.933344 2.142495 33 H 2.963213 2.729741 4.163047 9.453531 2.159331 34 H 4.058683 3.300634 3.916797 11.108861 2.193432 35 H 2.788394 5.285020 7.158696 9.304370 2.827089 36 H 4.057457 5.498920 6.958023 11.053321 2.764256 37 H 3.253328 6.380933 7.968304 10.130317 3.498741 38 H 3.782363 1.922795 4.052156 9.714433 1.932070 39 H 5.264792 3.544194 4.943694 11.507429 2.708014 40 H 7.579237 6.049394 5.750141 15.054054 4.727120 41 H 7.569311 5.294944 5.825976 13.971843 4.711796 42 H 6.402778 3.226038 2.152146 12.888521 4.002751 43 H 3.357717 7.319779 8.675905 7.741076 5.824940 44 H 7.099816 2.102375 2.149244 11.903731 4.950486 45 H 4.105046 8.272068 9.904415 5.631905 7.116619 46 H 2.446822 5.795676 7.956302 5.651587 4.832963 47 H 5.842257 9.677685 11.459887 3.491139 8.905604 48 H 4.842195 7.687543 9.845004 3.492802 7.232776 11 12 13 14 15 11 C 0.000000 12 C 2.543836 0.000000 13 C 2.523625 2.526803 0.000000 14 C 1.529590 3.901166 3.067840 0.000000 15 C 1.504565 2.904337 3.870127 2.485610 0.000000 16 C 3.156195 3.098045 1.395070 3.818062 4.486094 17 C 3.568355 3.636740 1.396235 3.626364 4.914421 18 C 3.671860 4.444832 5.903704 4.274828 2.218503 19 C 4.435882 4.400112 2.450249 4.836901 5.823788 20 C 4.742296 4.801487 2.440969 4.680513 6.167113 21 C 4.895017 2.531161 3.607002 6.109835 5.429645 22 C 3.911143 4.572812 6.187405 4.755297 2.436553 23 C 5.068872 5.083641 2.796122 5.176250 6.524948 24 C 4.937117 5.568617 7.040500 5.325895 3.581809 25 C 5.633769 3.474513 4.212661 6.559462 6.142318 26 C 6.166600 6.699010 8.332890 6.603345 4.727314 27 C 5.217169 5.829594 7.057355 5.366263 4.119319 28 C 7.357799 7.829419 9.436949 7.676944 5.974415 29 C 6.579164 7.097046 8.327078 6.637826 5.504348 30 C 7.539934 8.008101 9.439431 7.696600 6.304062 31 C 8.914130 9.330949 10.738621 9.001960 7.714361 32 H 1.094437 2.813920 2.631903 2.150297 2.107678 33 H 2.798829 1.093091 3.463278 4.147555 2.578057 34 H 2.761855 1.089986 2.830522 4.230457 3.120657 35 H 2.164542 4.181861 3.539060 1.090977 2.742271 36 H 2.170724 4.235388 2.693947 1.093010 3.440672 37 H 2.163183 4.699229 4.009273 1.093040 2.718593 38 H 3.219652 2.408779 2.728828 3.779439 3.745041 39 H 3.758429 3.870396 2.129926 3.639995 4.941276 40 H 5.146259 5.084450 3.426262 5.613029 6.464190 41 H 5.626587 5.709534 3.426312 5.388117 7.025230 42 H 5.084797 2.870970 3.915946 6.385830 5.613615 43 H 4.945531 5.449362 7.188847 5.796452 3.496618 44 H 6.481108 4.457472 5.010166 7.274365 6.979202 45 H 6.353291 6.867932 8.598658 6.913295 4.857696 46 H 4.563786 5.237607 6.213960 4.601768 3.711229 47 H 8.297494 8.728160 10.419858 8.653672 6.871298 48 H 7.042667 7.534810 8.578588 6.964799 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371042 0.000000 18 C 6.638344 6.812525 0.000000 19 C 1.384583 2.782641 7.996926 0.000000 20 C 2.757981 1.391108 8.147228 2.424535 0.000000 21 C 3.739317 4.287120 6.822039 4.496518 4.968330 22 C 6.654448 7.289177 1.372885 8.007087 8.555388 23 C 2.367606 2.385362 8.643429 1.386562 1.385681 24 C 7.913060 7.792842 1.469595 9.263277 9.161060 25 C 4.873416 4.317820 7.249114 5.539315 5.043367 26 C 9.123186 9.148985 2.509591 10.488228 10.514321 27 C 8.115443 7.575900 2.480457 9.415048 8.945998 28 C 10.319129 10.143412 3.778274 11.676323 11.521343 29 C 9.436180 8.744082 3.759879 10.718540 10.103516 30 C 10.464850 9.967395 4.270436 11.786385 11.340381 31 C 11.810227 11.184920 5.698922 13.117123 12.547920 32 H 2.736963 3.852733 4.305951 3.966682 4.819109 33 H 4.135295 4.487774 3.623002 5.466174 5.743355 34 H 2.891511 4.125434 4.780317 4.168323 5.119423 35 H 4.551935 3.838393 4.087151 5.570516 4.988692 36 H 3.353788 2.999142 5.341408 4.134859 3.840382 37 H 4.532405 4.627822 4.294536 5.493544 5.571919 38 H 4.016135 2.897456 4.924891 5.070503 4.216932 39 H 3.351530 1.084176 6.603782 3.866751 2.148526 40 H 2.152464 3.866013 8.648892 1.083425 3.410684 41 H 3.842004 2.165489 8.915937 3.400195 1.084110 42 H 3.669438 4.781132 7.095200 4.354698 5.341893 43 H 7.572904 8.328398 2.219344 8.914933 9.581426 44 H 5.759685 4.866173 7.954138 6.320475 5.496644 45 H 9.244593 9.539340 2.743422 10.612845 10.879443 46 H 7.354609 6.618092 2.667380 8.608548 7.975861 47 H 11.249449 11.172606 4.654119 12.615771 12.549568 48 H 9.777549 8.828147 4.627649 11.004593 10.153643 21 22 23 24 25 21 C 0.000000 22 C 6.868014 0.000000 23 C 5.037529 8.844611 0.000000 24 C 7.818255 2.537356 9.797126 0.000000 25 C 2.088748 7.657306 5.589715 7.945782 0.000000 26 C 8.862493 3.025489 11.097362 1.402695 9.063770 27 C 7.983663 3.773951 9.757115 1.402229 7.757480 28 C 9.901962 4.408291 12.201508 2.424114 9.890333 29 C 9.120879 4.955582 10.991005 2.424828 8.703610 30 C 10.023514 5.215441 12.158482 2.801046 9.730361 31 C 11.250894 6.620286 13.428611 4.229551 10.808197 32 H 4.931178 4.211395 4.838631 5.685523 6.023569 33 H 3.202709 3.816601 6.126003 4.650139 3.870108 34 H 2.644825 4.594633 5.109314 6.045605 4.134150 35 H 6.392080 4.863427 5.726111 4.888090 6.513050 36 H 6.129571 5.779477 4.314674 6.389574 6.559769 37 H 6.991577 4.636253 5.930665 5.351712 7.578976 38 H 3.677037 5.657263 5.118661 5.617172 3.140564 39 H 4.676554 7.271372 3.372598 7.414737 4.264743 40 H 5.006395 8.508497 2.162043 9.979062 6.286682 41 H 5.754949 9.427901 2.144409 9.833345 5.510648 42 H 1.081213 6.934988 5.133973 8.206756 3.148506 43 H 7.603481 1.080668 9.815989 2.946974 8.462111 44 H 3.134432 8.477086 6.176690 8.510268 1.081432 45 H 9.013312 2.728774 11.340529 2.164409 9.441305 46 H 7.378829 4.038016 8.852494 2.146105 7.046409 47 H 10.754930 5.068591 13.191522 3.407410 10.803589 48 H 9.448897 5.897558 11.144845 3.408382 8.805806 26 27 28 29 30 26 C 0.000000 27 C 2.413977 0.000000 28 C 1.384420 2.788059 0.000000 29 C 2.788845 1.385337 2.426525 0.000000 30 C 2.411058 2.410464 1.402286 1.401134 0.000000 31 C 3.716546 3.717040 2.451661 2.451808 1.428506 32 H 6.805019 6.137937 8.072402 7.516576 8.388430 33 H 5.725347 4.966280 6.828694 6.203959 7.039589 34 H 7.068838 6.510616 8.290107 7.818251 8.626106 35 H 6.226610 4.673340 7.165703 5.859747 7.012960 36 H 7.684515 6.353758 8.742221 7.593324 8.707047 37 H 6.512853 5.538594 7.608301 6.789111 7.733281 38 H 6.937954 5.277955 7.794196 6.354526 7.544263 39 H 8.800482 7.018550 9.686970 8.094263 9.377200 40 H 11.145211 10.239143 12.382219 11.570057 12.582022 41 H 11.212063 9.487490 12.146082 10.567019 11.857103 42 H 9.182662 8.532777 10.302459 9.725882 10.554439 43 H 2.918092 4.319888 4.253423 5.319721 5.296380 44 H 9.627414 8.172218 10.342435 8.997288 10.056984 45 H 1.084958 3.403789 2.130363 3.873707 3.387811 46 H 3.392394 1.084174 3.872152 2.147423 3.397147 47 H 2.146579 3.872777 1.084729 3.408985 2.158674 48 H 3.873692 2.148056 3.409156 1.084856 2.157530 31 32 33 34 35 31 C 0.000000 32 H 9.788451 0.000000 33 H 8.357331 3.258351 0.000000 34 H 9.988094 2.601712 1.779665 0.000000 35 H 8.254245 3.058780 4.256942 4.739226 0.000000 36 H 9.985525 2.498084 4.714013 4.523941 1.776344 37 H 9.041486 2.475317 4.855023 4.871431 1.774354 38 H 8.712243 4.031777 2.592367 3.460408 3.481458 39 H 10.525990 4.311751 4.524658 4.584395 3.532234 40 H 13.939501 4.492633 6.144136 4.648364 6.441925 41 H 13.001575 5.798502 6.596778 6.120038 5.549646 42 H 11.828047 4.891414 3.586911 2.544423 6.825092 43 H 6.630531 5.144486 4.655121 5.374710 5.920532 44 H 11.038145 6.955227 4.764130 5.186328 7.108508 45 H 4.580047 6.837004 5.912301 7.075846 6.696581 46 H 4.596275 5.570261 4.495327 6.015251 3.807736 47 H 2.674053 8.950262 7.708859 9.123417 8.187909 48 H 2.674470 8.045999 6.705789 8.350948 6.072478 36 37 38 39 40 36 H 0.000000 37 H 1.772699 0.000000 38 H 3.980852 4.814713 0.000000 39 H 3.154215 4.697345 2.411897 0.000000 40 H 4.939558 6.139928 6.048674 4.950085 0.000000 41 H 4.510102 6.278094 4.766724 2.499784 4.298847 42 H 6.393587 7.165141 4.507298 5.345695 4.644103 43 H 6.815811 5.598265 6.650741 8.331813 9.348377 44 H 7.243139 8.325252 3.664350 4.647420 7.102595 45 H 7.999369 6.732922 7.454347 9.302992 11.180850 46 H 5.517389 4.917745 4.382318 6.004580 9.484984 47 H 9.730415 8.526195 8.819134 10.742821 13.283709 48 H 7.835677 7.196441 6.452130 8.072421 11.913916 41 42 43 44 45 41 H 0.000000 42 H 6.218076 0.000000 43 H 10.473076 7.598103 0.000000 44 H 5.773555 4.165655 9.284076 0.000000 45 H 11.649150 9.210893 2.254709 10.087448 0.000000 46 H 8.470441 7.991459 4.791073 7.436142 4.296222 47 H 13.196211 11.108121 4.702306 11.262673 2.453234 48 H 10.512455 10.142790 6.341822 8.981326 4.958529 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.480703 4.304504 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758220 0.0625128 0.0596644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1467832978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000005 -0.000014 0.000031 Rot= 1.000000 -0.000016 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2794 2612. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1447 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924310 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005406 -0.000003722 0.000008268 2 9 0.000001178 -0.000002736 0.000000933 3 9 0.000010146 0.000002764 0.000003221 4 8 0.000001921 0.000002631 0.000006134 5 7 0.000021983 -0.000002945 -0.000000173 6 7 -0.000000695 0.000001930 -0.000008631 7 7 -0.000004013 -0.000004017 0.000003779 8 7 -0.000004914 0.000003891 0.000010855 9 7 0.000008217 0.000004890 -0.000006384 10 6 -0.000005326 0.000009439 -0.000010200 11 6 -0.000000266 -0.000009601 -0.000001794 12 6 -0.000003754 0.000001186 0.000013053 13 6 0.000004237 0.000000090 0.000009925 14 6 0.000001452 0.000002098 -0.000002614 15 6 -0.000002237 -0.000001026 -0.000006091 16 6 -0.000006772 -0.000000183 -0.000008357 17 6 -0.000003761 -0.000000331 -0.000002811 18 6 0.000001576 -0.000004997 -0.000000521 19 6 0.000012426 -0.000000896 0.000009468 20 6 0.000006759 0.000004545 0.000001097 21 6 -0.000014416 0.000000156 0.000000299 22 6 -0.000001577 -0.000000480 -0.000004548 23 6 -0.000018751 -0.000001308 -0.000007129 24 6 -0.000000387 0.000001029 -0.000000020 25 6 0.000001420 0.000000153 0.000005531 26 6 -0.000002128 -0.000004427 0.000004090 27 6 0.000001074 0.000002095 -0.000004708 28 6 0.000009847 0.000000520 0.000000446 29 6 -0.000003866 0.000002618 -0.000005337 30 6 0.000000683 0.000001427 -0.000003626 31 6 -0.000012441 -0.000002843 0.000009461 32 1 -0.000002594 0.000001969 -0.000003562 33 1 0.000000612 -0.000004544 -0.000001425 34 1 0.000003186 0.000000369 -0.000000704 35 1 0.000000542 0.000001811 -0.000002962 36 1 0.000001464 0.000002086 -0.000001452 37 1 -0.000000553 0.000001840 -0.000002422 38 1 -0.000004315 -0.000003871 0.000001264 39 1 -0.000000982 0.000003107 0.000000191 40 1 -0.000002597 -0.000001101 -0.000002118 41 1 -0.000001689 0.000003130 0.000000317 42 1 0.000004300 -0.000004791 0.000002308 43 1 -0.000000748 -0.000004460 -0.000001772 44 1 0.000000918 0.000000536 0.000005745 45 1 0.000000563 -0.000000736 -0.000005612 46 1 -0.000000465 0.000001233 0.000000899 47 1 -0.000000515 -0.000001151 -0.000003074 48 1 -0.000000149 0.000002625 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021983 RMS 0.000005151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010878 RMS 0.000002430 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.22D-08 DEPred=-1.21D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.85D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00222 0.00358 0.00492 0.00581 Eigenvalues --- 0.00798 0.00996 0.01286 0.01330 0.01522 Eigenvalues --- 0.01791 0.01808 0.01929 0.02038 0.02061 Eigenvalues --- 0.02073 0.02135 0.02141 0.02175 0.02180 Eigenvalues --- 0.02181 0.02184 0.02205 0.02212 0.02216 Eigenvalues --- 0.02239 0.02247 0.02270 0.02277 0.02287 Eigenvalues --- 0.02438 0.02486 0.02523 0.02906 0.03907 Eigenvalues --- 0.04757 0.04962 0.04968 0.05541 0.05626 Eigenvalues --- 0.05700 0.05843 0.05897 0.06185 0.06466 Eigenvalues --- 0.06933 0.08171 0.08660 0.09401 0.12679 Eigenvalues --- 0.14727 0.15743 0.15959 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16067 0.16075 0.16317 0.16658 0.17207 Eigenvalues --- 0.17918 0.18968 0.20997 0.21997 0.22334 Eigenvalues --- 0.22695 0.23270 0.23461 0.24105 0.24180 Eigenvalues --- 0.24305 0.24730 0.24822 0.24992 0.25010 Eigenvalues --- 0.25148 0.25353 0.25853 0.26016 0.26774 Eigenvalues --- 0.27219 0.27918 0.29051 0.29616 0.31480 Eigenvalues --- 0.31892 0.33267 0.33698 0.34436 0.34473 Eigenvalues --- 0.34526 0.34617 0.34812 0.35089 0.35295 Eigenvalues --- 0.35401 0.35411 0.35478 0.35492 0.35541 Eigenvalues --- 0.35617 0.35702 0.35849 0.35918 0.36302 Eigenvalues --- 0.36573 0.41347 0.41699 0.42423 0.42916 Eigenvalues --- 0.43328 0.44319 0.45420 0.45833 0.46609 Eigenvalues --- 0.46755 0.47069 0.47505 0.47613 0.47725 Eigenvalues --- 0.48415 0.48823 0.49288 0.50219 0.52385 Eigenvalues --- 0.53467 0.54566 0.56911 0.58209 0.61648 Eigenvalues --- 0.63507 0.65464 1.27495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.34282959D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32516 -0.32516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020583 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 3.30206 0.00001 -0.00001 0.00001 -0.00000 3.30206 R2 3.23316 -0.00000 0.00000 -0.00000 0.00000 3.23316 R3 2.55243 0.00000 -0.00000 0.00000 -0.00000 2.55243 R4 2.53034 -0.00001 -0.00000 -0.00002 -0.00002 2.53033 R5 2.65328 -0.00001 0.00001 -0.00001 -0.00000 2.65328 R6 1.84536 -0.00000 0.00000 -0.00001 -0.00000 1.84535 R7 2.55011 -0.00000 0.00000 -0.00000 0.00000 2.55012 R8 2.73622 -0.00000 -0.00000 -0.00001 -0.00001 2.73620 R9 2.53420 0.00001 0.00000 0.00001 0.00001 2.53421 R10 2.45304 0.00000 0.00001 0.00001 0.00001 2.45305 R11 2.60084 0.00000 -0.00000 0.00000 -0.00000 2.60083 R12 2.49977 0.00000 0.00000 0.00000 0.00001 2.49978 R13 2.50058 0.00000 0.00000 -0.00000 0.00000 2.50058 R14 2.55579 0.00000 -0.00000 0.00000 0.00000 2.55579 R15 2.19692 0.00001 0.00000 0.00000 0.00001 2.19693 R16 2.94790 0.00000 -0.00000 0.00001 0.00001 2.94791 R17 2.92109 0.00000 0.00001 0.00001 0.00002 2.92111 R18 2.89775 -0.00000 0.00000 -0.00000 0.00000 2.89775 R19 2.89051 -0.00000 0.00000 -0.00000 -0.00000 2.89050 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06818 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05978 -0.00000 -0.00000 -0.00001 -0.00001 2.05977 R24 2.63630 -0.00000 0.00001 0.00000 0.00001 2.63631 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00001 2.06548 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61648 -0.00000 -0.00001 -0.00001 -0.00002 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59438 -0.00000 0.00000 -0.00000 0.00000 2.59438 R33 2.77713 0.00000 0.00001 0.00000 0.00001 2.77714 R34 2.62022 0.00001 0.00001 0.00001 0.00002 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61856 0.00000 -0.00000 0.00000 -0.00000 2.61856 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00001 2.65072 R41 2.64983 0.00000 0.00000 0.00000 0.00001 2.64984 R42 2.04361 -0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61618 0.00000 -0.00000 0.00000 0.00000 2.61618 R44 2.05027 -0.00000 -0.00000 -0.00001 -0.00001 2.05027 R45 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00001 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64776 0.00000 0.00000 0.00000 0.00000 2.64776 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69948 -0.00001 -0.00000 -0.00001 -0.00001 2.69947 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86986 -0.00000 -0.00001 -0.00003 -0.00004 1.86982 A3 2.09746 0.00001 0.00000 0.00002 0.00002 2.09748 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00001 1.91080 A5 2.27417 -0.00000 -0.00000 -0.00002 -0.00002 2.27415 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00001 1.95596 A7 1.79329 0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79126 -0.00001 -0.00000 -0.00000 -0.00001 1.79125 A9 1.87371 0.00000 -0.00000 -0.00001 -0.00001 1.87369 A10 1.90494 -0.00000 -0.00001 -0.00002 -0.00002 1.90491 A11 1.93182 -0.00000 0.00000 -0.00000 -0.00000 1.93182 A12 1.91959 -0.00000 0.00000 -0.00001 -0.00001 1.91958 A13 1.90822 -0.00000 0.00001 -0.00000 0.00000 1.90822 A14 1.92493 0.00001 0.00000 0.00004 0.00004 1.92497 A15 1.94121 0.00001 0.00000 0.00001 0.00001 1.94123 A16 1.96925 -0.00000 -0.00000 -0.00001 -0.00001 1.96924 A17 1.85549 -0.00000 -0.00000 -0.00002 -0.00002 1.85546 A18 1.92002 -0.00000 0.00000 -0.00002 -0.00002 1.92000 A19 1.90124 0.00000 0.00000 0.00002 0.00002 1.90126 A20 1.87320 0.00000 -0.00000 0.00002 0.00002 1.87322 A21 1.94434 -0.00000 0.00000 -0.00001 -0.00001 1.94433 A22 1.89351 0.00000 0.00000 0.00001 0.00001 1.89353 A23 1.87769 -0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89561 -0.00000 -0.00001 -0.00003 -0.00004 1.89557 A25 1.94561 0.00000 0.00001 0.00002 0.00002 1.94564 A26 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A27 2.14722 0.00001 -0.00001 0.00001 0.00001 2.14722 A28 2.10612 -0.00000 0.00000 -0.00001 -0.00000 2.10611 A29 2.02984 -0.00000 0.00000 -0.00000 -0.00000 2.02984 A30 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A31 1.93074 -0.00000 -0.00000 -0.00000 -0.00001 1.93073 A32 1.92029 -0.00000 -0.00000 -0.00001 -0.00001 1.92027 A33 1.89977 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00001 1.89661 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10947 0.00000 0.00000 0.00002 0.00002 2.10949 A38 2.19090 -0.00001 -0.00000 -0.00002 -0.00002 2.19088 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04273 -0.00000 0.00000 -0.00000 0.00000 2.04273 A41 2.15803 0.00000 -0.00000 0.00000 -0.00000 2.15803 A42 2.13390 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05588 0.00000 0.00000 -0.00000 -0.00000 2.05587 A44 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A45 2.00063 0.00000 0.00000 0.00000 0.00001 2.00064 A46 2.07673 0.00000 0.00000 0.00000 0.00001 2.07673 A47 2.20582 -0.00000 -0.00000 -0.00001 -0.00001 2.20581 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11069 0.00000 0.00001 0.00002 0.00002 2.11071 A50 2.12379 -0.00000 -0.00001 -0.00002 -0.00003 2.12377 A51 2.06676 0.00000 -0.00000 0.00000 -0.00000 2.06676 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A54 1.92710 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13788 0.00000 0.00001 -0.00000 0.00001 3.13789 D120 -0.00254 0.00000 0.00001 -0.00000 0.00001 -0.00254 D121 0.00144 -0.00000 -0.00000 -0.00000 -0.00001 0.00143 D122 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001012 0.000006 NO RMS Displacement 0.000206 0.000004 NO Predicted change in Energy=-4.691372D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749610 -1.702871 2.570337 2 9 0 -3.564941 -1.114174 1.737713 3 9 0 -6.999291 -1.095265 -1.434781 4 8 0 -0.862183 0.280066 -1.255689 5 7 0 -2.126696 2.034400 0.724815 6 7 0 1.548417 -1.023602 0.234879 7 7 0 -1.823304 2.734249 -0.388386 8 7 0 -3.504901 3.733787 0.729057 9 7 0 8.645042 0.942639 -1.674139 10 6 0 -1.552599 -0.212317 -0.136647 11 6 0 -0.885753 -1.564576 0.263610 12 6 0 -1.427381 0.802094 1.022980 13 6 0 -3.028647 -0.454521 -0.474290 14 6 0 -0.803325 -2.516308 -0.930984 15 6 0 0.477767 -1.384985 0.873761 16 6 0 -3.962339 -0.889765 0.466465 17 6 0 -3.505896 -0.248782 -1.770198 18 6 0 2.649060 -0.969332 1.059407 19 6 0 -5.297665 -1.112236 0.175848 20 6 0 -4.837595 -0.458806 -2.113202 21 6 0 -3.131064 2.640750 1.374426 22 6 0 2.401398 -1.305955 2.367139 23 6 0 -5.712604 -0.887449 -1.127945 24 6 0 3.944169 -0.567393 0.492960 25 6 0 -2.679645 3.741442 -0.342416 26 6 0 5.121744 -0.587605 1.254846 27 6 0 4.012463 -0.150726 -0.844195 28 6 0 6.331036 -0.200097 0.703420 29 6 0 5.216943 0.238430 -1.407168 30 6 0 6.385505 0.216664 -0.634400 31 6 0 7.631160 0.616809 -1.207845 32 1 0 -1.529163 -2.009953 1.028758 33 1 0 -0.369218 1.031528 1.172967 34 1 0 -1.842722 0.403437 1.948520 35 1 0 -0.146263 -2.103693 -1.697960 36 1 0 -1.793912 -2.677361 -1.363955 37 1 0 -0.405252 -3.483159 -0.612443 38 1 0 -1.058583 1.234612 -1.317801 39 1 0 -2.798201 0.078468 -2.523533 40 1 0 -5.985846 -1.448690 0.942019 41 1 0 -5.195871 -0.296093 -3.123381 42 1 0 -3.545154 2.261696 2.298475 43 1 0 3.084241 -1.338697 3.204096 44 1 0 -2.699731 4.504274 -1.108693 45 1 0 5.100782 -0.914361 2.289214 46 1 0 3.102587 -0.136052 -1.433552 47 1 0 7.236171 -0.220315 1.300880 48 1 0 5.259249 0.560608 -2.442216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433416 0.000000 3 F 8.743891 4.675451 0.000000 4 O 4.600912 4.267232 6.291877 0.000000 5 N 5.064215 3.606665 6.180684 2.932418 0.000000 6 N 2.560052 5.330398 8.709547 3.119669 4.806023 7 N 5.921314 4.729055 6.523111 2.774704 1.349464 8 N 7.144818 4.952143 6.341349 4.780310 2.188009 9 N 9.346238 12.843477 15.778325 9.539467 11.089511 10 C 3.853528 2.894148 5.668440 1.404055 2.473750 11 C 2.830994 3.090937 6.362400 2.389881 3.834746 12 C 3.661755 2.958393 6.378616 2.405057 1.447937 13 C 5.010325 2.369749 4.135107 2.417390 2.906217 14 C 3.915678 4.088331 6.376768 2.815778 5.020152 15 C 1.747375 4.142854 7.830690 3.017022 4.300884 16 C 5.223971 1.350687 3.588878 3.734339 3.462235 17 C 6.250116 3.613562 3.610104 2.744744 3.652424 18 C 2.535527 6.252590 9.966319 4.387424 5.651742 19 C 6.530846 2.332758 2.343064 4.864288 4.500859 20 C 7.395951 4.108370 2.353353 4.133420 4.649666 21 C 5.946165 3.797326 6.067342 4.199781 1.341048 22 C 1.710917 6.002513 10.142581 5.127506 5.861641 23 C 7.490154 3.588295 1.338992 4.990591 4.982837 24 C 3.976181 7.631193 11.124484 5.184301 6.608969 25 C 7.062894 5.356090 6.576195 4.014768 2.087757 26 C 4.699988 8.716016 12.426235 6.546985 7.726300 27 C 4.971358 8.062973 11.067957 4.910914 6.702674 28 C 6.074211 9.991780 13.530368 7.470681 8.747952 29 C 6.288582 9.425566 12.288852 6.081155 7.854927 30 C 6.761529 10.315495 13.472734 7.274545 8.809608 31 C 8.186043 11.705780 14.732033 8.500150 10.047909 32 H 2.768315 2.334402 6.068607 3.302688 4.099539 33 H 3.268234 3.890453 7.435151 2.589609 2.072516 34 H 3.397554 2.305129 6.346892 3.353153 2.058674 35 H 4.379681 4.946752 6.931824 2.527934 5.188040 36 H 4.785163 3.898775 5.440957 3.102615 5.164727 37 H 3.825339 4.595537 7.061135 3.845051 5.932544 38 H 5.197690 4.597259 6.382321 0.976518 2.439837 39 H 6.458146 4.490936 4.495797 2.322980 3.850760 40 H 6.934147 2.570178 2.607903 5.836989 5.203089 41 H 8.351418 5.192247 2.596608 4.754060 5.446067 42 H 5.851214 3.422185 6.094051 4.874143 2.130749 43 H 2.446380 6.812658 11.102075 6.171251 6.684196 44 H 7.997616 6.357482 7.067347 4.608918 3.128962 45 H 4.430968 8.685553 12.661463 7.039172 7.961091 46 H 4.901281 7.447790 10.147317 3.990513 6.059274 47 H 6.773845 10.846835 14.522320 8.507042 9.647739 48 H 7.112374 9.906716 12.410828 6.241672 8.170332 6 7 8 9 10 6 N 0.000000 7 N 5.087082 0.000000 8 N 6.957944 2.252893 0.000000 9 N 7.607401 10.698098 12.695944 0.000000 10 C 3.226843 2.969664 4.486944 10.377364 0.000000 11 C 2.493724 4.447921 5.928678 10.043758 1.559966 12 C 3.579056 2.425270 3.605177 10.428227 1.545783 13 C 4.666507 3.410058 4.383696 11.818068 1.533422 14 C 3.019619 5.376162 7.008419 10.089016 2.549658 15 C 1.298098 4.884264 6.487250 8.866455 2.553128 16 C 5.517243 4.294149 4.653540 12.918434 2.574787 17 C 5.492427 3.693102 4.701822 12.209587 2.546603 18 C 1.376302 5.984534 7.752399 6.861466 4.433684 19 C 6.846909 5.213923 5.196536 14.214220 3.864327 20 C 6.827417 4.717685 5.237590 13.562387 3.841709 21 C 6.051742 2.196927 1.323248 12.282264 3.593729 22 C 2.313836 6.462529 7.935155 7.769891 4.806151 23 C 7.389063 5.365660 5.447773 14.484114 4.329448 24 C 2.452419 6.703831 8.604913 5.392099 5.544090 25 C 6.396516 1.322827 1.352465 11.741181 4.116404 26 C 3.741536 7.872014 9.662809 4.830552 6.828173 27 C 2.828045 6.525873 8.606703 4.831671 5.610199 28 C 4.875566 8.734740 10.593478 3.509025 7.928277 29 C 4.212734 7.538707 9.635951 3.509851 6.902470 30 C 5.068661 8.589721 10.585335 2.591063 7.965255 31 C 6.463139 9.723268 11.725144 1.162563 9.283121 32 H 3.327856 4.960068 6.081440 10.933339 2.142479 33 H 2.963256 2.729734 4.163145 9.453613 2.159312 34 H 4.058673 3.300636 3.916780 11.108897 2.193456 35 H 2.788262 5.285180 7.158703 9.304180 2.827151 36 H 4.057383 5.498921 6.957802 11.053162 2.764229 37 H 3.253336 6.381006 7.968171 10.130287 3.498742 38 H 3.782432 1.922895 4.052157 9.714555 1.932040 39 H 5.264645 3.544355 4.943695 11.507219 2.708008 40 H 7.579305 6.049275 5.749653 15.054091 4.727137 41 H 7.569187 5.295034 5.825855 13.971601 4.711797 42 H 6.402818 3.226034 2.152148 12.888850 4.002604 43 H 3.357721 7.319755 8.675984 7.741071 5.824910 44 H 7.099955 2.102369 2.149250 11.904153 4.950456 45 H 4.105061 8.271932 9.904401 5.631908 7.116540 46 H 2.446804 5.796154 7.956848 5.651572 4.833067 47 H 5.842275 9.677662 11.460041 3.491148 8.905562 48 H 4.842193 7.688009 9.845627 3.492777 7.232864 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523631 2.526847 0.000000 14 C 1.529589 3.901181 3.067832 0.000000 15 C 1.504568 2.904337 3.870135 2.485597 0.000000 16 C 3.156247 3.098081 1.395075 3.818098 4.486164 17 C 3.568310 3.636813 1.396235 3.626271 4.914371 18 C 3.671854 4.444845 5.903695 4.274781 2.218500 19 C 4.435907 4.400158 2.450246 4.836898 5.823838 20 C 4.742259 4.801570 2.440972 4.680415 6.167076 21 C 4.894906 2.531147 3.606791 6.109708 5.429629 22 C 3.911149 4.572766 6.187411 4.755294 2.436551 23 C 5.068867 5.083717 2.796125 5.176195 6.524957 24 C 4.937117 5.568659 7.040488 5.325841 3.581816 25 C 5.633751 3.474513 4.212518 6.559453 6.142361 26 C 6.166607 6.698960 8.332856 6.603347 4.727321 27 C 5.217157 5.829761 7.057362 5.366127 4.119326 28 C 7.357805 7.829403 9.436918 7.676928 5.974424 29 C 6.579151 7.097209 8.327076 6.637692 5.504353 30 C 7.539923 8.008173 9.439406 7.696517 6.304062 31 C 8.914114 9.331028 10.738591 9.001867 7.714356 32 H 1.094435 2.813895 2.631915 2.150308 2.107694 33 H 2.798838 1.093090 3.463288 4.147553 2.578069 34 H 2.761845 1.089982 2.830639 4.230461 3.120614 35 H 2.164544 4.181911 3.539106 1.090978 2.742208 36 H 2.170717 4.235377 2.693899 1.093007 3.440659 37 H 2.163171 4.699229 4.009231 1.093038 2.718613 38 H 3.219656 2.408805 2.728706 3.779442 3.745077 39 H 3.758353 3.870470 2.129926 3.639863 4.941181 40 H 5.146321 5.084505 3.426270 5.613063 6.464288 41 H 5.626533 5.709627 3.426316 5.387988 7.025169 42 H 5.084629 2.870938 3.915717 6.385637 5.613554 43 H 4.945537 5.449310 7.188859 5.796449 3.496614 44 H 6.481101 4.457471 5.010021 7.274373 6.979255 45 H 6.353303 6.867786 8.598606 6.913349 4.857701 46 H 4.563759 5.237870 6.213988 4.601559 3.711227 47 H 8.297507 8.728097 10.419817 8.653687 6.871311 48 H 7.042652 7.535046 8.578604 6.964627 6.135438 16 17 18 19 20 16 C 0.000000 17 C 2.371046 0.000000 18 C 6.638411 6.812440 0.000000 19 C 1.384575 2.782639 7.996970 0.000000 20 C 2.757985 1.391109 8.147152 2.424538 0.000000 21 C 3.738977 4.287022 6.822152 4.496182 4.968204 22 C 6.654542 7.289122 1.372886 8.007175 8.555358 23 C 2.367610 2.385361 8.643416 1.386571 1.385680 24 C 7.913121 7.792744 1.469600 9.263309 9.160963 25 C 4.873158 4.317770 7.249248 5.539027 5.043265 26 C 9.123234 9.148872 2.509597 10.488257 10.514217 27 C 8.115508 7.575805 2.480461 9.415066 8.945883 28 C 10.319174 10.143293 3.778280 11.676344 11.521225 29 C 9.436235 8.743974 3.759881 10.718545 10.103383 30 C 10.464892 9.967271 4.270432 11.786388 11.340242 31 C 11.810262 11.184789 5.698912 13.117115 12.547767 32 H 2.737031 3.852707 4.305970 3.966731 4.819097 33 H 4.135339 4.487779 3.623028 5.466220 5.743379 34 H 2.891649 4.125579 4.780284 4.168484 5.119601 35 H 4.552009 3.838365 4.087014 5.570554 4.988654 36 H 3.353806 2.998986 5.341353 4.134839 3.840230 37 H 4.532394 4.627697 4.294558 5.493485 5.571773 38 H 4.016015 2.897320 4.924947 5.070354 4.216783 39 H 3.351534 1.084177 6.603635 3.866749 2.148525 40 H 2.152471 3.866012 8.648998 1.083427 3.410678 41 H 3.842010 2.165493 8.915823 3.400201 1.084112 42 H 3.669061 4.781019 7.095288 4.354338 5.341763 43 H 7.573008 8.328350 2.219347 8.915038 9.581407 44 H 5.759423 4.866111 7.954281 6.320166 5.496514 45 H 9.244630 9.539221 2.743427 10.612877 10.879345 46 H 7.354680 6.618013 2.667375 8.608562 7.975750 47 H 11.249490 11.172481 4.654130 12.615794 12.549448 48 H 9.777611 8.828051 4.627653 11.004594 10.153507 21 22 23 24 25 21 C 0.000000 22 C 6.868049 0.000000 23 C 5.037301 8.844648 0.000000 24 C 7.818445 2.537354 9.797093 0.000000 25 C 2.088744 7.657344 5.589502 7.945994 0.000000 26 C 8.862585 3.025476 11.097328 1.402698 9.063860 27 C 7.984021 3.773957 9.757059 1.402234 7.757903 28 C 9.902121 4.408281 12.201460 2.424116 9.890495 29 C 9.121273 4.955584 10.990931 2.424828 8.704074 30 C 10.023805 5.215430 12.158409 2.801037 9.730687 31 C 11.251219 6.620267 13.428522 4.229536 10.808562 32 H 4.930985 4.211435 4.838653 5.685544 6.023477 33 H 3.202808 3.816567 6.126047 4.650189 3.870155 34 H 2.644802 4.594542 5.109502 6.045599 4.134140 35 H 6.392052 4.863332 5.726108 4.887942 6.513150 36 H 6.129357 5.779485 4.314584 6.389497 6.559658 37 H 6.991420 4.636315 5.930551 5.351735 7.578960 38 H 3.677022 5.657273 5.118506 5.617259 3.140608 39 H 4.676556 7.271255 3.372597 7.414575 4.264822 40 H 5.006024 8.508655 2.162036 9.979155 6.286351 41 H 5.754889 9.427838 2.144407 9.833201 5.510612 42 H 1.081211 6.935008 5.133742 8.206923 3.148501 43 H 7.603532 1.080667 9.816042 2.946972 8.462148 44 H 3.134430 8.477128 6.176444 8.510494 1.081432 45 H 9.013265 2.728753 11.340504 2.164410 9.441241 46 H 7.379280 4.038019 8.852434 2.146104 7.046967 47 H 10.755030 5.068585 13.191476 3.407415 10.803673 48 H 9.449397 5.897565 11.144763 3.408384 8.806413 26 27 28 29 30 26 C 0.000000 27 C 2.413989 0.000000 28 C 1.384421 2.788070 0.000000 29 C 2.788856 1.385335 2.426539 0.000000 30 C 2.411056 2.410460 1.402290 1.401136 0.000000 31 C 3.716534 3.717031 2.451650 2.451804 1.428499 32 H 6.805053 6.137939 8.072432 7.516575 8.388437 33 H 5.725290 4.966466 6.828673 6.204135 7.039663 34 H 7.068743 6.510726 8.290046 7.818359 8.626128 35 H 6.226515 4.673114 7.165592 5.859529 7.012789 36 H 7.684497 6.353584 8.742178 7.593141 8.706923 37 H 6.512963 5.538504 7.608388 6.789027 7.733276 38 H 6.937970 5.278160 7.794241 6.354730 7.544382 39 H 8.800303 7.018394 9.686785 8.094096 9.377014 40 H 11.145308 10.239212 12.382307 11.570114 12.582084 41 H 11.211914 9.487319 12.145913 10.566825 11.856906 42 H 9.182744 8.533096 10.302610 9.726240 10.554710 43 H 2.918070 4.319900 4.253407 5.319727 5.296370 44 H 9.627513 8.172670 10.342612 8.997791 10.057339 45 H 1.084954 3.403796 2.130362 3.873714 3.387808 46 H 3.392400 1.084173 3.872161 2.147425 3.397146 47 H 2.146584 3.872788 1.084728 3.408996 2.158677 48 H 3.873702 2.148055 3.409168 1.084856 2.157534 31 32 33 34 35 31 C 0.000000 32 H 9.788451 0.000000 33 H 8.357409 3.258354 0.000000 34 H 9.988123 2.601679 1.779662 0.000000 35 H 8.254069 3.058789 4.256940 4.739250 0.000000 36 H 9.985385 2.498120 4.713978 4.523958 1.776345 37 H 9.041468 2.475288 4.855036 4.871394 1.774359 38 H 8.712371 4.031747 2.592372 3.460431 3.481540 39 H 10.525798 4.311697 4.524643 4.584518 3.532163 40 H 13.939550 4.492724 6.144212 4.648537 6.441991 41 H 13.001361 5.798476 6.596799 6.120223 5.549575 42 H 11.828353 4.891154 3.587012 2.544381 6.824996 43 H 6.630512 5.144528 4.655086 5.374613 5.920433 44 H 11.038547 6.955148 4.764161 5.186317 7.108633 45 H 4.580034 6.837049 5.912139 7.075656 6.696533 46 H 4.596272 5.570241 4.495621 6.015442 3.807434 47 H 2.674040 8.950303 7.708788 9.123311 8.187826 48 H 2.674471 8.045991 6.706038 8.351123 6.072230 36 37 38 39 40 36 H 0.000000 37 H 1.772698 0.000000 38 H 3.980750 4.814741 0.000000 39 H 3.154016 4.697197 2.411790 0.000000 40 H 4.939581 6.139906 6.048538 4.950085 0.000000 41 H 4.509916 6.277916 4.766584 2.499786 4.298839 42 H 6.393319 7.164900 4.507260 5.345670 4.643697 43 H 6.815827 5.598325 6.650749 8.331700 9.348560 44 H 7.243035 8.325262 3.664395 4.647497 7.102236 45 H 7.999414 6.733108 7.454289 9.302805 11.180956 46 H 5.517137 4.917548 4.382631 6.004447 9.485040 47 H 9.730407 8.526330 8.819141 10.742627 13.283803 48 H 7.835443 7.196297 6.452409 8.072272 11.913962 41 42 43 44 45 41 H 0.000000 42 H 6.218012 0.000000 43 H 10.473024 7.598148 0.000000 44 H 5.773492 4.165656 9.284115 0.000000 45 H 11.649013 9.210844 2.254664 10.087387 0.000000 46 H 8.470274 7.991851 4.791082 7.436737 4.296223 47 H 13.196041 11.108220 4.702290 11.262768 2.453241 48 H 10.512252 10.143242 6.341834 8.981990 4.958535 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.480711 4.304513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758266 0.0625115 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499721650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000002 0.000011 -0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005010 -0.000002926 0.000006842 2 9 0.000002945 -0.000002266 0.000001177 3 9 0.000005018 0.000002144 0.000001386 4 8 -0.000002443 0.000006425 0.000004753 5 7 0.000007776 -0.000002517 -0.000004086 6 7 -0.000003210 -0.000003450 -0.000003742 7 7 -0.000000324 -0.000001431 0.000006525 8 7 -0.000004064 0.000000581 0.000009528 9 7 0.000003338 0.000003073 -0.000002418 10 6 -0.000002506 0.000005151 -0.000007375 11 6 0.000000473 -0.000004730 -0.000001655 12 6 -0.000002628 -0.000002214 0.000006415 13 6 0.000003175 -0.000000822 0.000012733 14 6 0.000000070 0.000003538 -0.000000714 15 6 -0.000000585 0.000001494 -0.000009441 16 6 0.000000309 0.000001530 -0.000008638 17 6 -0.000002934 0.000000860 -0.000002486 18 6 0.000004993 0.000001758 0.000001331 19 6 0.000002629 -0.000000827 0.000001379 20 6 0.000005374 0.000003940 -0.000000034 21 6 -0.000005313 0.000003529 0.000004403 22 6 -0.000002720 -0.000003832 -0.000005924 23 6 -0.000010507 -0.000001339 0.000000686 24 6 -0.000001677 -0.000000100 -0.000001501 25 6 0.000002681 -0.000003761 0.000002985 26 6 -0.000003220 -0.000002788 -0.000000248 27 6 0.000001030 0.000000107 0.000001115 28 6 0.000005507 0.000000992 -0.000003627 29 6 -0.000001494 0.000002425 -0.000003585 30 6 -0.000000492 0.000000192 0.000000762 31 6 -0.000004238 0.000000587 0.000001425 32 1 -0.000002594 -0.000000857 -0.000001863 33 1 0.000000267 -0.000002671 -0.000000306 34 1 0.000001311 -0.000001326 0.000001187 35 1 -0.000000003 0.000001563 -0.000002521 36 1 0.000000177 0.000000984 -0.000002657 37 1 0.000000476 0.000000673 -0.000003403 38 1 0.000000471 -0.000001594 -0.000000475 39 1 -0.000001588 0.000002876 0.000000143 40 1 -0.000000476 -0.000000954 -0.000001143 41 1 -0.000000911 0.000003267 0.000001080 42 1 0.000002209 -0.000005024 0.000002846 43 1 -0.000000285 -0.000004291 -0.000001612 44 1 -0.000000265 0.000000968 0.000006195 45 1 0.000000651 -0.000001970 -0.000003336 46 1 -0.000001226 0.000001487 -0.000000194 47 1 -0.000000373 -0.000001181 -0.000002749 48 1 0.000000189 0.000002727 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012733 RMS 0.000003440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007208 RMS 0.000001551 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= -5.71D-09 DEPred=-4.69D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.81D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00245 0.00356 0.00443 0.00533 Eigenvalues --- 0.00792 0.00994 0.01280 0.01327 0.01516 Eigenvalues --- 0.01797 0.01806 0.01956 0.02059 0.02062 Eigenvalues --- 0.02073 0.02135 0.02142 0.02171 0.02177 Eigenvalues --- 0.02181 0.02184 0.02204 0.02211 0.02216 Eigenvalues --- 0.02238 0.02247 0.02269 0.02277 0.02288 Eigenvalues --- 0.02450 0.02499 0.02523 0.02911 0.03887 Eigenvalues --- 0.04844 0.04909 0.05143 0.05540 0.05621 Eigenvalues --- 0.05704 0.05839 0.05956 0.06255 0.06533 Eigenvalues --- 0.06901 0.08105 0.08720 0.09383 0.12561 Eigenvalues --- 0.14608 0.15813 0.15933 0.15961 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16008 Eigenvalues --- 0.16011 0.16089 0.16221 0.17079 0.17295 Eigenvalues --- 0.17881 0.18923 0.20236 0.21996 0.22334 Eigenvalues --- 0.22673 0.23189 0.23422 0.23852 0.24137 Eigenvalues --- 0.24210 0.24571 0.24750 0.24994 0.25008 Eigenvalues --- 0.25055 0.25608 0.25882 0.26023 0.26760 Eigenvalues --- 0.27101 0.27925 0.28952 0.29563 0.31036 Eigenvalues --- 0.32029 0.33041 0.33757 0.34443 0.34472 Eigenvalues --- 0.34519 0.34713 0.34815 0.35069 0.35335 Eigenvalues --- 0.35403 0.35420 0.35470 0.35492 0.35514 Eigenvalues --- 0.35563 0.35638 0.35860 0.35945 0.36118 Eigenvalues --- 0.36648 0.41295 0.41698 0.42442 0.42928 Eigenvalues --- 0.43054 0.44375 0.45359 0.45540 0.46501 Eigenvalues --- 0.46752 0.47383 0.47534 0.47640 0.48016 Eigenvalues --- 0.48298 0.48820 0.49472 0.51670 0.52279 Eigenvalues --- 0.53359 0.55215 0.56759 0.57855 0.62133 Eigenvalues --- 0.63831 0.65420 1.26726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.87483674D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45170 -0.45170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30206 0.00001 -0.00000 0.00002 0.00002 3.30208 R2 3.23316 -0.00000 0.00000 -0.00001 -0.00000 3.23316 R3 2.55243 0.00000 -0.00000 0.00001 0.00000 2.55243 R4 2.53033 -0.00001 -0.00001 -0.00001 -0.00002 2.53031 R5 2.65328 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84535 -0.00000 -0.00000 -0.00000 -0.00000 1.84535 R7 2.55012 -0.00001 0.00000 -0.00001 -0.00001 2.55011 R8 2.73620 -0.00000 -0.00001 -0.00001 -0.00001 2.73619 R9 2.53421 0.00000 0.00000 0.00001 0.00001 2.53423 R10 2.45305 -0.00000 0.00000 -0.00001 -0.00000 2.45305 R11 2.60083 0.00000 -0.00000 0.00001 0.00001 2.60084 R12 2.49978 -0.00000 0.00000 -0.00000 0.00000 2.49978 R13 2.50058 -0.00000 0.00000 -0.00001 -0.00001 2.50057 R14 2.55579 0.00000 0.00000 0.00001 0.00001 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94791 0.00000 0.00000 0.00001 0.00001 2.94792 R17 2.92111 -0.00000 0.00001 -0.00000 0.00001 2.92111 R18 2.89775 -0.00001 0.00000 -0.00001 -0.00001 2.89774 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00001 2.89050 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06818 0.00000 -0.00000 0.00000 0.00000 2.06818 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05977 -0.00000 -0.00000 0.00000 -0.00000 2.05976 R24 2.63631 -0.00001 0.00000 -0.00001 -0.00001 2.63630 R25 2.63850 0.00000 0.00000 0.00001 0.00001 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R28 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R29 2.61647 0.00000 -0.00001 0.00000 -0.00001 2.61646 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59438 -0.00000 0.00000 -0.00000 -0.00000 2.59438 R33 2.77714 -0.00000 0.00000 -0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00001 -0.00000 0.00001 2.62025 R35 2.04738 -0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61856 0.00000 -0.00000 0.00001 0.00001 2.61856 R37 2.04867 -0.00000 0.00000 -0.00000 0.00000 2.04868 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65072 -0.00000 0.00000 -0.00000 0.00000 2.65072 R41 2.64984 -0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61618 0.00000 0.00000 0.00000 0.00001 2.61618 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64776 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 -0.00001 0.00000 -0.00000 2.69947 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86982 0.00000 -0.00002 0.00003 0.00001 1.86983 A3 2.09748 0.00000 0.00001 -0.00000 0.00001 2.09749 A4 1.91080 0.00000 -0.00000 0.00001 0.00000 1.91080 A5 2.27415 -0.00000 -0.00001 -0.00001 -0.00002 2.27413 A6 1.95596 -0.00000 -0.00000 0.00000 0.00000 1.95596 A7 1.79329 -0.00000 -0.00000 -0.00001 -0.00001 1.79328 A8 1.79125 -0.00000 -0.00000 -0.00001 -0.00001 1.79124 A9 1.87369 0.00000 -0.00001 0.00002 0.00001 1.87371 A10 1.90491 -0.00000 -0.00001 0.00001 -0.00000 1.90491 A11 1.93182 0.00000 -0.00000 0.00002 0.00002 1.93184 A12 1.91958 -0.00000 -0.00000 -0.00001 -0.00002 1.91956 A13 1.90822 -0.00000 0.00000 -0.00002 -0.00002 1.90820 A14 1.92497 0.00000 0.00002 -0.00000 0.00001 1.92498 A15 1.94123 0.00000 0.00001 0.00001 0.00001 1.94124 A16 1.96924 -0.00000 -0.00000 -0.00000 -0.00001 1.96923 A17 1.85546 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0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10949 0.00000 0.00001 0.00001 0.00002 2.10951 A38 2.19088 -0.00000 -0.00001 -0.00000 -0.00002 2.19086 A39 2.08243 -0.00000 -0.00000 -0.00001 -0.00001 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00001 2.04274 A41 2.15803 0.00000 -0.00000 0.00001 0.00001 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 0.00000 2.13391 A43 2.05587 0.00000 -0.00000 0.00001 0.00000 2.05588 A44 2.09337 -0.00000 -0.00000 -0.00000 -0.00001 2.09337 A45 2.00064 -0.00000 0.00000 -0.00000 -0.00000 2.00064 A46 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07674 A47 2.20581 0.00000 -0.00001 0.00001 0.00000 2.20581 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11071 0.00000 0.00001 0.00000 0.00001 2.11072 A50 2.12377 -0.00000 -0.00001 -0.00000 -0.00002 2.12375 A51 2.06676 0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09472 -0.00000 -0.00000 -0.00000 -0.00001 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14399 -0.00000 -0.00001 -0.00001 -0.00002 2.14397 A56 2.21207 0.00000 0.00000 0.00001 0.00002 2.21208 A57 1.92215 0.00000 -0.00000 0.00001 0.00001 1.92216 A58 2.10717 -0.00000 -0.00000 -0.00001 -0.00001 2.10716 A59 2.25386 -0.00000 0.00000 -0.00000 0.00000 2.25386 A60 2.06903 0.00000 -0.00000 0.00001 0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00001 2.08504 A62 2.12911 -0.00000 -0.00000 -0.00001 -0.00001 2.12910 A63 2.12531 0.00000 -0.00000 0.00000 0.00000 2.12531 A64 2.08489 -0.00000 -0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 0.00000 2.07299 A66 2.00229 0.00000 0.00000 0.00001 0.00002 2.00231 A67 2.12290 -0.00000 -0.00001 -0.00001 -0.00001 2.12289 A68 2.15798 -0.00000 0.00000 -0.00001 -0.00000 2.15798 A69 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10986 0.00000 -0.00000 0.00000 0.00000 2.10987 A73 2.07318 -0.00000 -0.00000 -0.00001 -0.00001 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00001 2.10014 A75 2.09106 -0.00000 -0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00001 2.09935 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A78 2.09052 -0.00000 -0.00000 -0.00000 -0.00000 2.09051 A79 2.10024 0.00000 0.00000 0.00001 0.00001 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09254 0.00000 0.00001 0.00000 0.00001 2.09255 A82 2.09451 -0.00000 -0.00001 -0.00000 -0.00001 2.09450 A83 2.09613 0.00000 -0.00000 0.00000 0.00000 2.09614 A84 3.14128 -0.00000 0.00002 -0.00001 0.00001 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00001 3.14132 D1 0.00661 -0.00000 0.00000 -0.00001 -0.00001 0.00660 D2 3.12364 -0.00000 0.00001 -0.00003 -0.00002 3.12362 D3 -0.00431 0.00000 -0.00001 0.00003 0.00002 -0.00429 D4 3.13421 0.00000 0.00001 0.00001 0.00003 3.13424 D5 -2.80777 -0.00000 -0.00009 -0.00004 -0.00012 -2.80790 D6 -0.72775 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0.00000 -0.00002 0.00004 0.00002 0.00494 D25 -3.14159 -0.00000 -0.00002 0.00001 -0.00001 3.14159 D26 0.00805 0.00000 0.00002 -0.00001 0.00001 0.00806 D27 -3.14128 0.00000 -0.00002 0.00003 0.00001 -3.14128 D28 -0.00821 -0.00000 -0.00000 -0.00002 -0.00002 -0.00822 D29 3.13842 0.00000 -0.00000 0.00001 0.00001 3.13843 D30 -0.92040 0.00000 -0.00002 -0.00001 -0.00002 -0.92042 D31 1.24686 -0.00000 -0.00003 -0.00001 -0.00004 1.24683 D32 -2.98767 -0.00000 -0.00002 -0.00001 -0.00003 -2.98770 D33 -2.99098 0.00000 -0.00000 -0.00002 -0.00002 -2.99100 D34 -0.82372 -0.00000 -0.00001 -0.00002 -0.00003 -0.82375 D35 1.22494 0.00000 -0.00001 -0.00002 -0.00002 1.22491 D36 1.17612 0.00000 -0.00002 0.00001 -0.00001 1.17611 D37 -2.93981 -0.00000 -0.00003 0.00001 -0.00002 -2.93983 D38 -0.89115 0.00000 -0.00003 0.00001 -0.00002 -0.89117 D39 1.16803 -0.00000 0.00004 0.00002 0.00006 1.16809 D40 -0.91647 0.00000 0.00005 0.00003 0.00008 -0.91639 D41 -3.01743 -0.00000 0.00005 0.00002 0.00007 -3.01736 D42 -3.06387 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0.00001 -3.11743 D61 1.06346 -0.00000 0.00003 -0.00003 0.00000 1.06346 D62 -1.02581 -0.00000 0.00004 -0.00003 0.00000 -1.02581 D63 1.92484 -0.00000 -0.00003 -0.00008 -0.00010 1.92474 D64 -1.24441 -0.00000 -0.00002 -0.00010 -0.00012 -1.24453 D65 -2.17947 0.00000 -0.00003 -0.00007 -0.00010 -2.17957 D66 0.93447 -0.00000 -0.00002 -0.00010 -0.00012 0.93435 D67 -0.11331 0.00000 -0.00002 -0.00007 -0.00008 -0.11340 D68 3.00062 -0.00000 -0.00001 -0.00009 -0.00010 3.00052 D69 -0.00099 0.00000 0.00001 0.00002 0.00003 -0.00096 D70 3.14137 0.00000 0.00001 0.00003 0.00004 3.14141 D71 3.13612 -0.00000 -0.00000 -0.00001 -0.00001 3.13611 D72 -0.00470 -0.00000 -0.00000 -0.00000 -0.00001 -0.00470 D73 3.14103 -0.00000 -0.00001 -0.00002 -0.00003 3.14100 D74 0.00787 -0.00000 -0.00001 -0.00002 -0.00003 0.00784 D75 0.00381 0.00000 0.00000 0.00000 0.00001 0.00381 D76 -3.12936 0.00000 0.00000 0.00000 0.00001 -3.12935 D77 -3.13870 0.00000 0.00000 0.00001 0.00001 -3.13869 D78 0.00294 0.00000 0.00000 0.00001 0.00001 0.00295 D79 0.00213 -0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13941 -0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00048 -0.00000 -0.00000 -0.00000 -0.00001 -0.00049 D82 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D83 3.13250 -0.00000 -0.00000 -0.00000 -0.00001 3.13250 D84 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D85 0.00149 -0.00000 0.00002 -0.00005 -0.00003 0.00145 D86 -3.13670 -0.00000 -0.00001 -0.00003 -0.00004 -3.13674 D87 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D88 0.00146 0.00000 -0.00002 0.00002 -0.00001 0.00146 D89 -3.05753 0.00000 -0.00008 0.00004 -0.00004 -3.05757 D90 0.08455 0.00000 -0.00009 0.00003 -0.00005 0.08450 D91 0.08762 -0.00000 -0.00007 -0.00001 -0.00007 0.08755 D92 -3.05348 -0.00000 -0.00007 -0.00002 -0.00008 -3.05357 D93 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D94 0.00154 0.00000 0.00000 -0.00000 0.00000 0.00154 D95 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 D96 -3.14011 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00143 -0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000801 0.000006 NO RMS Displacement 0.000183 0.000004 NO Predicted change in Energy=-1.784653D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749604 -1.702618 2.570393 2 9 0 -3.564939 -1.114083 1.737675 3 9 0 -6.999181 -1.095434 -1.434941 4 8 0 -0.862146 0.280274 -1.255611 5 7 0 -2.126817 2.034433 0.724963 6 7 0 1.548446 -1.023557 0.234877 7 7 0 -1.823491 2.734356 -0.388205 8 7 0 -3.505272 3.733625 0.729232 9 7 0 8.645157 0.942232 -1.674271 10 6 0 -1.552589 -0.212184 -0.136622 11 6 0 -0.885731 -1.564453 0.263610 12 6 0 -1.427420 0.802167 1.023067 13 6 0 -3.028614 -0.454434 -0.474309 14 6 0 -0.803252 -2.516158 -0.930999 15 6 0 0.477779 -1.384852 0.873780 16 6 0 -3.962316 -0.889715 0.466410 17 6 0 -3.505826 -0.248752 -1.770244 18 6 0 2.649086 -0.969251 1.059411 19 6 0 -5.297615 -1.112270 0.175751 20 6 0 -4.837498 -0.458857 -2.113294 21 6 0 -3.131294 2.640621 1.374570 22 6 0 2.401407 -1.305789 2.367161 23 6 0 -5.712526 -0.887533 -1.128063 24 6 0 3.944214 -0.567403 0.492943 25 6 0 -2.679988 3.741416 -0.342224 26 6 0 5.121774 -0.587541 1.254855 27 6 0 4.012540 -0.150913 -0.844267 28 6 0 6.331087 -0.200133 0.703398 29 6 0 5.217036 0.238144 -1.407271 30 6 0 6.385583 0.216451 -0.634475 31 6 0 7.631258 0.616489 -1.207944 32 1 0 -1.529163 -2.009839 1.028734 33 1 0 -0.369263 1.031649 1.173023 34 1 0 -1.842711 0.403450 1.948601 35 1 0 -0.146158 -2.103529 -1.697939 36 1 0 -1.793819 -2.677211 -1.364014 37 1 0 -0.405188 -3.483010 -0.612452 38 1 0 -1.058657 1.234791 -1.317756 39 1 0 -2.798125 0.078519 -2.523564 40 1 0 -5.985816 -1.448749 0.941894 41 1 0 -5.195746 -0.296188 -3.123491 42 1 0 -3.545342 2.261461 2.298592 43 1 0 3.084245 -1.338519 3.204121 44 1 0 -2.700155 4.504269 -1.108477 45 1 0 5.100785 -0.914154 2.289265 46 1 0 3.102670 -0.136299 -1.433633 47 1 0 7.236213 -0.220290 1.300872 48 1 0 5.259373 0.560188 -2.442359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433404 0.000000 3 F 8.743857 4.675453 0.000000 4 O 4.600858 4.267210 6.291894 0.000000 5 N 5.064085 3.606513 6.180711 2.932429 0.000000 6 N 2.560060 5.330413 8.709499 3.119692 4.806146 7 N 5.921220 4.728899 6.523091 2.774725 1.349459 8 N 7.144689 4.951847 6.341204 4.780309 2.188015 9 N 9.346237 12.843529 15.778297 9.539511 11.089844 10 C 3.853494 2.894125 5.668432 1.404052 2.473733 11 C 2.831017 3.090931 6.362336 2.389896 3.834725 12 C 3.661639 2.958322 6.378653 2.405053 1.447930 13 C 5.010300 2.369738 4.135106 2.417397 2.906192 14 C 3.915731 4.088342 6.376672 2.815825 5.020150 15 C 1.747386 4.142849 7.830638 3.017010 4.300881 16 C 5.223959 1.350690 3.588873 3.734338 3.462159 17 C 6.250083 3.613556 3.610100 2.744770 3.652486 18 C 2.535532 6.252609 9.966282 4.387412 5.651833 19 C 6.530826 2.332761 2.343062 4.864295 4.500815 20 C 7.395916 4.108368 2.353352 4.133444 4.649730 21 C 5.946014 3.797064 6.067290 4.199777 1.341055 22 C 1.710915 6.002524 10.142548 5.127460 5.861630 23 C 7.490131 3.588302 1.338984 4.990614 4.982861 24 C 3.976184 7.631225 11.124452 5.184312 6.609145 25 C 7.062786 5.355837 6.576061 4.014765 2.087745 26 C 4.699989 8.716039 12.426202 6.546971 7.726422 27 C 4.971362 8.063021 11.067927 4.910976 6.702979 28 C 6.074215 9.991815 13.530341 7.470683 8.748137 29 C 6.288586 9.425618 12.288822 6.081219 7.855269 30 C 6.761528 10.315537 13.472702 7.274576 8.809886 31 C 8.186040 11.705827 14.732005 8.500190 10.048220 32 H 2.768371 2.334386 6.068519 3.302690 4.099464 33 H 3.268137 3.890416 7.435171 2.589548 2.072517 34 H 3.397388 2.305096 6.346983 3.353156 2.058668 35 H 4.379700 4.946767 6.931764 2.528004 5.188081 36 H 4.785226 3.898809 5.440850 3.102658 5.164717 37 H 3.825420 4.595534 7.061002 3.845097 5.932526 38 H 5.197680 4.597208 6.382281 0.976516 2.439896 39 H 6.458114 4.490931 4.495791 2.323021 3.850867 40 H 6.934144 2.570197 2.607889 5.836998 5.203027 41 H 8.351379 5.192245 2.596608 4.754090 5.446165 42 H 5.851014 3.421888 6.094015 4.874116 2.130743 43 H 2.446370 6.812671 11.102048 6.171199 6.684176 44 H 7.997522 6.357225 7.067169 4.608911 3.128946 45 H 4.430968 8.685562 12.661427 7.039129 7.961120 46 H 4.901274 7.447836 10.147282 3.990612 6.059632 47 H 6.773852 10.846868 14.522293 8.507031 9.647890 48 H 7.112382 9.906782 12.410806 6.241771 8.170748 6 7 8 9 10 6 N 0.000000 7 N 5.087248 0.000000 8 N 6.958106 2.252907 0.000000 9 N 7.607396 10.698517 12.696520 0.000000 10 C 3.226880 2.969643 4.486879 10.377431 0.000000 11 C 2.493714 4.447922 5.928611 10.043738 1.559973 12 C 3.579147 2.425265 3.605170 10.428425 1.545786 13 C 4.666510 3.410002 4.383555 11.818100 1.533416 14 C 3.019537 5.376188 7.008356 10.088872 2.549673 15 C 1.298098 4.884293 6.487249 8.866450 2.553127 16 C 5.517247 4.294045 4.653304 12.918471 2.574777 17 C 5.492404 3.693131 4.701778 12.209588 2.546604 18 C 1.376305 5.984667 7.752560 6.861461 4.433703 19 C 6.846891 5.213839 5.196300 14.214234 3.864318 20 C 6.827377 4.717709 5.237527 13.562366 3.841706 21 C 6.051865 2.196932 1.323245 12.282701 3.593676 22 C 2.313835 6.462551 7.935197 7.769889 4.806141 23 C 7.389034 5.365637 5.447626 14.484110 4.329449 24 C 2.452423 6.704062 8.605203 5.392094 5.544130 25 C 6.396692 1.322827 1.352469 11.741750 4.116340 26 C 3.741542 7.872188 9.663057 4.830550 6.828193 27 C 2.828042 6.526257 8.607150 4.831667 5.610275 28 C 4.875572 8.734985 10.593823 3.509020 7.928313 29 C 4.212730 7.539137 9.636477 3.509849 6.902548 30 C 5.068658 8.590075 10.585803 2.591062 7.965311 31 C 6.463133 9.723663 11.725677 1.162565 9.283183 32 H 3.327858 4.960013 6.081290 10.933332 2.142467 33 H 2.963376 2.729729 4.163193 9.453827 2.159294 34 H 4.058713 3.300629 3.916763 11.109044 2.193475 35 H 2.788153 5.285260 7.158713 9.304000 2.827179 36 H 4.057309 5.498922 6.957699 11.053001 2.764243 37 H 3.253238 6.381027 7.968090 10.130101 3.498749 38 H 3.782564 1.922948 4.052192 9.714766 1.932042 39 H 5.264623 3.544452 4.943738 11.507215 2.708018 40 H 7.579299 6.049171 5.749376 15.054118 4.727133 41 H 7.569136 5.295100 5.825854 13.971560 4.711797 42 H 6.402886 3.226031 2.152153 12.889231 4.002531 43 H 3.357722 7.319767 8.676028 7.741077 5.824898 44 H 7.100145 2.102362 2.149251 11.904802 4.950387 45 H 4.105069 8.272004 9.904532 5.631906 7.116535 46 H 2.446786 5.796606 7.957336 5.651575 4.833160 47 H 5.842284 9.677869 11.460354 3.491140 8.905588 48 H 4.842191 7.688531 9.846252 3.492771 7.232967 11 12 13 14 15 11 C 0.000000 12 C 2.543834 0.000000 13 C 2.523611 2.526857 0.000000 14 C 1.529586 3.901184 3.067817 0.000000 15 C 1.504568 2.904329 3.870118 2.485582 0.000000 16 C 3.156228 3.098068 1.395071 3.818082 4.486151 17 C 3.568267 3.636866 1.396239 3.626205 4.914336 18 C 3.671852 4.444901 5.903694 4.274727 2.218503 19 C 4.435866 4.400162 2.450244 4.836847 5.823807 20 C 4.742202 4.801622 2.440974 4.680326 6.167029 21 C 4.894837 2.531137 3.606697 6.109647 5.429607 22 C 3.911152 4.572744 6.187397 4.755281 2.436551 23 C 5.068819 5.083757 2.796132 5.176120 6.524920 24 C 4.937111 5.568770 7.040501 5.325757 3.581819 25 C 5.633705 3.474497 4.212380 6.559422 6.142376 26 C 6.166606 6.699026 8.332859 6.603291 4.727326 27 C 5.217139 5.829962 7.057396 5.365982 4.119324 28 C 7.357802 7.829510 9.436931 7.676850 5.974430 29 C 6.579131 7.097426 8.327113 6.637536 5.504350 30 C 7.539906 8.008341 9.439430 7.696391 6.304059 31 C 8.914095 9.331213 10.738620 9.001730 7.714351 32 H 1.094436 2.813852 2.631877 2.150315 2.107709 33 H 2.798841 1.093089 3.463277 4.147552 2.578082 34 H 2.761820 1.089980 2.830693 4.230447 3.120567 35 H 2.164542 4.181934 3.539115 1.090978 2.742176 36 H 2.170717 4.235384 2.693888 1.093006 3.440650 37 H 2.163162 4.699215 4.009204 1.093038 2.718599 38 H 3.219688 2.408859 2.728665 3.779475 3.745130 39 H 3.758317 3.870542 2.129932 3.639798 4.941149 40 H 5.146293 5.084505 3.426272 5.613026 6.464270 41 H 5.626471 5.709694 3.426319 5.387883 7.025115 42 H 5.084516 2.870906 3.915620 6.385527 5.613484 43 H 4.945540 5.449281 7.188846 5.796438 3.496613 44 H 6.481060 4.457453 5.009869 7.274347 6.979280 45 H 6.353309 6.867785 8.598593 6.913333 4.857709 46 H 4.563726 5.238111 6.214028 4.601369 3.711211 47 H 8.297509 8.728180 10.419825 8.653627 6.871320 48 H 7.042632 7.535312 8.578659 6.964448 6.135437 16 17 18 19 20 16 C 0.000000 17 C 2.371042 0.000000 18 C 6.638419 6.812416 0.000000 19 C 1.384571 2.782637 7.996960 0.000000 20 C 2.757980 1.391107 8.147116 2.424538 0.000000 21 C 3.738799 4.287027 6.822265 4.496032 4.968208 22 C 6.654543 7.289091 1.372884 8.007164 8.555321 23 C 2.367612 2.385364 8.643395 1.386575 1.385683 24 C 7.913141 7.792731 1.469600 9.263309 9.160934 25 C 4.872948 4.317719 7.249414 5.538821 5.043197 26 C 9.123247 9.148852 2.509599 10.488254 10.514185 27 C 8.115542 7.575806 2.480459 9.415075 8.945861 28 C 10.319198 10.143281 3.778283 11.676349 11.521198 29 C 9.436273 8.743977 3.759879 10.718557 10.103363 30 C 10.464921 9.967265 4.270428 11.786395 11.340216 31 C 11.810295 11.184788 5.698905 13.117126 12.547745 32 H 2.736991 3.852649 4.305988 3.966666 4.819021 33 H 4.135331 4.487792 3.623112 5.466223 5.743397 34 H 2.891693 4.125667 4.780294 4.168545 5.119699 35 H 4.552012 3.838332 4.086924 5.570532 4.988601 36 H 3.353800 2.998901 5.341303 4.134792 3.840117 37 H 4.532360 4.627620 4.294496 5.493407 5.571661 38 H 4.015970 2.897289 4.925047 5.070309 4.216749 39 H 3.351532 1.084177 6.603609 3.866747 2.148520 40 H 2.152477 3.866010 8.649004 1.083427 3.410674 41 H 3.842006 2.165492 8.915776 3.400201 1.084112 42 H 3.668878 4.781021 7.095351 4.354191 5.341773 43 H 7.573012 8.328322 2.219347 8.915032 9.581374 44 H 5.759199 4.866030 7.954466 6.319933 5.496409 45 H 9.244630 9.539189 2.743429 10.612865 10.879305 46 H 7.354714 6.618019 2.667362 8.608567 7.975729 47 H 11.249511 11.172465 4.654136 12.615799 12.549420 48 H 9.777663 8.828071 4.627653 11.004618 10.153499 21 22 23 24 25 21 C 0.000000 22 C 6.868055 0.000000 23 C 5.037241 8.844628 0.000000 24 C 7.818664 2.537353 9.797080 0.000000 25 C 2.088733 7.657390 5.589365 7.946287 0.000000 26 C 8.862759 3.025475 11.097313 1.402698 9.064106 27 C 7.984376 3.773958 9.757052 1.402235 7.758364 28 C 9.902374 4.408284 12.201451 2.424117 9.890835 29 C 9.121685 4.955586 10.990925 2.424829 8.704609 30 C 10.024162 5.215428 12.158399 2.801033 9.731155 31 C 11.251623 6.620262 13.428516 4.229529 10.809090 32 H 4.930842 4.211467 4.838581 5.685556 6.023360 33 H 3.202847 3.816568 6.126068 4.650329 3.870176 34 H 2.644786 4.594478 5.109596 6.045660 4.134118 35 H 6.392050 4.863282 5.726068 4.887820 6.513190 36 H 6.129276 5.779480 4.314497 6.389413 6.559583 37 H 6.991335 4.636309 5.930447 5.351631 7.578923 38 H 3.677064 5.657314 5.118471 5.617406 3.140628 39 H 4.676624 7.271220 3.372597 7.414558 4.264858 40 H 5.005841 8.508663 2.162030 9.979170 6.286117 41 H 5.754942 9.427793 2.144407 9.833159 5.510602 42 H 1.081210 6.934970 5.133695 8.207088 3.148494 43 H 7.603535 1.080667 9.816028 2.946974 8.462192 44 H 3.134419 8.477191 6.176268 8.510819 1.081432 45 H 9.013335 2.728751 11.340482 2.164409 9.441371 46 H 7.379674 4.038008 8.852424 2.146099 7.047481 47 H 10.755252 5.068592 13.191466 3.407418 10.803977 48 H 9.449891 5.897568 11.144767 3.408387 8.807055 26 27 28 29 30 26 C 0.000000 27 C 2.413992 0.000000 28 C 1.384424 2.788074 0.000000 29 C 2.788861 1.385334 2.426545 0.000000 30 C 2.411055 2.410457 1.402290 1.401138 0.000000 31 C 3.716529 3.717027 2.451642 2.451805 1.428497 32 H 6.805073 6.137932 8.072448 7.516565 8.388435 33 H 5.725379 4.966700 6.828802 6.204378 7.039854 34 H 7.068762 6.510868 8.290104 7.818518 8.626244 35 H 6.226420 4.672925 7.165476 5.859331 7.012625 36 H 7.684440 6.353434 8.742094 7.592974 8.706787 37 H 6.512901 5.538314 7.608295 6.788823 7.733115 38 H 6.938079 5.278390 7.794382 6.354969 7.544574 39 H 8.800278 7.018393 9.686767 8.094097 9.377003 40 H 11.145321 10.239232 12.382328 11.570137 12.582105 41 H 11.211869 9.487281 12.145871 10.566785 11.856862 42 H 9.182870 8.533387 10.302813 9.726587 10.555010 43 H 2.918069 4.319906 4.253413 5.319737 5.296375 44 H 9.627795 8.173175 10.342999 8.998389 10.057867 45 H 1.084952 3.403798 2.130363 3.873717 3.387806 46 H 3.392399 1.084172 3.872165 2.147428 3.397147 47 H 2.146589 3.872790 1.084727 3.408999 2.158676 48 H 3.873707 2.148058 3.409171 1.084855 2.157533 31 32 33 34 35 31 C 0.000000 32 H 9.788445 0.000000 33 H 8.357614 3.258349 0.000000 34 H 9.988256 2.601621 1.779664 0.000000 35 H 8.253896 3.058795 4.256939 4.739250 0.000000 36 H 9.985234 2.498133 4.713975 4.523968 1.776346 37 H 9.041292 2.475287 4.855034 4.871349 1.774358 38 H 8.712576 4.031752 2.592395 3.460485 3.481605 39 H 10.525793 4.311651 4.524664 4.584611 3.532127 40 H 13.939574 4.492674 6.144221 4.648593 6.441977 41 H 13.001320 5.798396 6.596826 6.120331 5.549506 42 H 11.828699 4.890964 3.587035 2.544337 6.824943 43 H 6.630514 5.144562 4.655081 5.374541 5.920383 44 H 11.039149 6.955034 4.764177 5.186294 7.108681 45 H 4.580026 6.837081 5.912154 7.075611 6.696477 46 H 4.596275 5.570214 4.495896 6.015615 3.807194 47 H 2.674027 8.950328 7.708889 9.123348 8.187725 48 H 2.674470 8.045977 6.706326 8.351329 6.072010 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980750 4.814782 0.000000 39 H 3.153925 4.697126 2.411781 0.000000 40 H 4.939552 6.139839 6.048496 4.950083 0.000000 41 H 4.509782 6.277786 4.766559 2.499780 4.298832 42 H 6.393200 7.164754 4.507287 5.345724 4.643512 43 H 6.815825 5.598322 6.650785 8.331667 9.348574 44 H 7.242955 8.325235 3.664396 4.647507 7.101972 45 H 7.999399 6.733106 7.454347 9.302769 11.180962 46 H 5.516945 4.917304 4.382916 6.004455 9.485053 47 H 9.730342 8.526262 8.819259 10.742604 13.283826 48 H 7.835247 7.196058 6.452698 8.072290 11.913994 41 42 43 44 45 41 H 0.000000 42 H 6.218069 0.000000 43 H 10.472983 7.598110 0.000000 44 H 5.773443 4.165651 9.284178 0.000000 45 H 11.648963 9.210870 2.254657 10.087547 0.000000 46 H 8.470235 7.992173 4.791079 7.437296 4.296218 47 H 13.195997 11.108396 4.702300 11.263118 2.453247 48 H 10.512222 10.143665 6.341845 8.982710 4.958538 46 47 48 46 H 0.000000 47 H 4.956889 0.000000 48 H 2.480723 4.304511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758326 0.0625098 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1523932499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000002 0.000005 0.000002 Rot= 1.000000 0.000004 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003182 -0.000004137 0.000001344 2 9 0.000000349 -0.000002544 0.000001000 3 9 -0.000000339 0.000001535 -0.000000000 4 8 -0.000003415 0.000002806 0.000002745 5 7 0.000002591 -0.000001016 0.000003110 6 7 -0.000002651 -0.000001253 -0.000000721 7 7 -0.000005738 0.000000092 0.000005643 8 7 -0.000000281 -0.000001321 0.000004665 9 7 -0.000000468 0.000001867 -0.000000135 10 6 -0.000001103 0.000001230 -0.000001710 11 6 0.000000889 -0.000000407 -0.000002357 12 6 0.000000067 -0.000002286 0.000001787 13 6 0.000001550 0.000000050 0.000004876 14 6 -0.000000237 0.000003121 -0.000000637 15 6 0.000000707 0.000000170 -0.000006617 16 6 0.000002761 0.000001057 -0.000004118 17 6 -0.000000651 0.000001801 0.000000159 18 6 0.000004658 -0.000001228 -0.000000523 19 6 -0.000002676 -0.000000677 -0.000002166 20 6 0.000001737 0.000002910 -0.000000298 21 6 -0.000000277 -0.000002758 0.000004170 22 6 -0.000002106 -0.000001961 -0.000003597 23 6 -0.000000961 -0.000000177 0.000003907 24 6 -0.000001500 -0.000000893 -0.000002331 25 6 0.000003718 0.000003260 0.000001085 26 6 -0.000001632 -0.000001400 -0.000002357 27 6 0.000000184 0.000000134 0.000002607 28 6 0.000001330 0.000000398 -0.000004184 29 6 -0.000000005 0.000002119 -0.000001703 30 6 -0.000000778 -0.000000128 0.000001624 31 6 0.000000913 0.000002547 -0.000002717 32 1 -0.000000396 -0.000001920 -0.000001853 33 1 0.000000420 -0.000001336 0.000001095 34 1 0.000000946 -0.000002323 0.000001237 35 1 -0.000000295 0.000001598 -0.000002481 36 1 -0.000000432 0.000000960 -0.000002854 37 1 0.000000654 0.000000223 -0.000004068 38 1 0.000000392 -0.000000635 0.000002240 39 1 -0.000001101 0.000002953 0.000000217 40 1 0.000000722 -0.000001088 -0.000000187 41 1 -0.000000480 0.000003402 0.000001245 42 1 0.000000921 -0.000003977 0.000003526 43 1 0.000000193 -0.000003325 -0.000001737 44 1 -0.000000913 0.000001841 0.000005954 45 1 0.000000664 -0.000002504 -0.000001952 46 1 -0.000000970 0.000001681 -0.000001096 47 1 0.000000043 -0.000001285 -0.000002041 48 1 -0.000000184 0.000002822 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000002232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003537 RMS 0.000000866 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.81D-09 DEPred=-1.78D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.43D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00244 0.00367 0.00406 0.00524 Eigenvalues --- 0.00779 0.00992 0.01278 0.01326 0.01506 Eigenvalues --- 0.01799 0.01871 0.01969 0.02059 0.02073 Eigenvalues --- 0.02113 0.02135 0.02142 0.02163 0.02178 Eigenvalues --- 0.02181 0.02188 0.02203 0.02212 0.02216 Eigenvalues --- 0.02238 0.02247 0.02269 0.02276 0.02288 Eigenvalues --- 0.02460 0.02492 0.02520 0.02914 0.03876 Eigenvalues --- 0.04825 0.04918 0.05463 0.05538 0.05618 Eigenvalues --- 0.05700 0.05855 0.06110 0.06376 0.06587 Eigenvalues --- 0.06917 0.08125 0.08813 0.09387 0.12539 Eigenvalues --- 0.14702 0.15354 0.15899 0.15960 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16029 0.16090 0.16164 0.17061 0.17160 Eigenvalues --- 0.17761 0.18922 0.19793 0.22012 0.22266 Eigenvalues --- 0.22731 0.22827 0.23512 0.23680 0.24207 Eigenvalues --- 0.24367 0.24566 0.24804 0.24976 0.25019 Eigenvalues --- 0.25105 0.25533 0.25928 0.26119 0.26657 Eigenvalues --- 0.27584 0.28094 0.28828 0.29620 0.30521 Eigenvalues --- 0.31999 0.33009 0.33929 0.34443 0.34475 Eigenvalues --- 0.34517 0.34656 0.34799 0.35085 0.35356 Eigenvalues --- 0.35404 0.35419 0.35470 0.35500 0.35517 Eigenvalues --- 0.35562 0.35636 0.35828 0.35958 0.36042 Eigenvalues --- 0.37005 0.41431 0.41715 0.42446 0.42753 Eigenvalues --- 0.42957 0.44511 0.45204 0.45514 0.46434 Eigenvalues --- 0.46761 0.47444 0.47581 0.47636 0.48314 Eigenvalues --- 0.48561 0.48827 0.49503 0.51375 0.52199 Eigenvalues --- 0.53284 0.54911 0.56244 0.57354 0.62251 Eigenvalues --- 0.64051 0.67084 1.26916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.56917315D-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= 4.86597415D-04 Quartic linear search produced a step of -0.01642. 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 3.30208 0.00000 -0.00000 0.00002 0.00002 3.30210 R2 3.23316 -0.00000 0.00000 -0.00000 -0.00000 3.23316 R3 2.55243 0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00001 -0.00001 2.65327 R6 1.84535 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 0.00000 0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45305 -0.00000 0.00000 -0.00000 -0.00000 2.45305 R11 2.60084 0.00000 -0.00000 0.00000 0.00000 2.60084 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94792 0.00000 -0.00000 0.00001 0.00001 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89774 -0.00000 0.00000 -0.00001 -0.00001 2.89773 R19 2.89050 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06818 0.00000 -0.00000 0.00000 0.00000 2.06818 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63630 -0.00000 0.00000 -0.00001 -0.00001 2.63630 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59438 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 -0.00000 -0.00000 2.77714 R34 2.62025 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61856 0.00000 -0.00000 0.00000 0.00000 2.61857 R37 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R38 2.04319 0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65072 -0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61618 0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86983 -0.00000 -0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 -0.00000 0.00001 0.00001 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00001 -0.00001 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95596 0.00000 -0.00000 0.00000 0.00000 1.95596 A7 1.79328 0.00000 0.00000 0.00001 0.00001 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 0.00000 1.87371 A10 1.90491 -0.00000 0.00000 -0.00000 -0.00000 1.90491 A11 1.93184 -0.00000 -0.00000 -0.00001 -0.00001 1.93183 A12 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00001 0.00001 1.92499 A15 1.94124 0.00000 -0.00000 0.00000 0.00000 1.94124 A16 1.96923 0.00000 0.00000 -0.00000 -0.00000 1.96923 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91999 -0.00000 0.00000 -0.00001 -0.00001 1.91998 A19 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90128 A20 1.87324 0.00000 -0.00000 0.00001 0.00001 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87770 A24 1.89554 0.00000 0.00000 -0.00001 -0.00001 1.89554 A25 1.94566 0.00000 -0.00000 0.00001 0.00001 1.94567 A26 1.90619 -0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14722 0.00000 0.00000 0.00001 0.00001 2.14723 A28 2.10612 -0.00000 -0.00000 -0.00001 -0.00001 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92429 0.00000 -0.00000 0.00000 0.00000 1.92430 A31 1.93074 0.00000 -0.00000 0.00000 0.00000 1.93074 A32 1.92026 0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A34 1.89661 -0.00000 0.00000 -0.00000 -0.00000 1.89661 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 -0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04274 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 -0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 -0.00000 0.00000 0.00000 2.13391 A43 2.05588 0.00000 -0.00000 0.00000 0.00000 2.05588 A44 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00064 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07674 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A47 2.20581 0.00000 -0.00000 0.00000 0.00000 2.20581 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 0.00000 -0.00000 2.11072 A50 2.12375 0.00000 0.00000 -0.00000 0.00000 2.12375 A51 2.06677 0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 -0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 0.00000 0.00000 1.92711 A55 2.14397 -0.00000 0.00000 -0.00001 -0.00001 2.14395 A56 2.21208 0.00000 -0.00000 0.00001 0.00001 2.21209 A57 1.92216 0.00000 -0.00000 0.00001 0.00001 1.92217 A58 2.10716 -0.00000 0.00000 -0.00001 -0.00001 2.10715 A59 2.25386 0.00000 -0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 -0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12531 0.00000 -0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07299 -0.00000 -0.00000 -0.00000 -0.00000 2.07299 A66 2.00231 -0.00000 -0.00000 -0.00001 -0.00001 2.00230 A67 2.12289 0.00000 0.00000 0.00001 0.00001 2.12290 A68 2.15798 0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 -0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 -0.00000 0.00000 0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 -0.00000 -0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A77 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A78 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 -0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 -0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 0.00000 -0.00000 0.00000 0.00000 2.09614 A84 3.14128 -0.00000 -0.00000 -0.00001 -0.00001 3.14128 A85 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 0.00660 0.00000 0.00000 0.00003 0.00003 0.00664 D2 3.12362 0.00000 0.00000 0.00002 0.00002 3.12364 D3 -0.00429 -0.00000 -0.00000 -0.00003 -0.00003 -0.00432 D4 3.13424 -0.00000 -0.00000 -0.00003 -0.00003 3.13421 D5 -2.80790 0.00000 0.00000 0.00000 0.00001 -2.80789 D6 -0.72790 0.00000 0.00000 0.00001 0.00001 -0.72789 D7 1.39385 0.00000 0.00000 0.00001 0.00001 1.39386 D8 3.10425 0.00000 0.00000 0.00001 0.00001 3.10426 D9 0.00046 0.00000 0.00000 0.00002 0.00002 0.00048 D10 -0.98687 0.00000 -0.00000 -0.00001 -0.00001 -0.98688 D11 1.09880 -0.00000 0.00000 -0.00002 -0.00002 1.09878 D12 -3.12423 0.00000 0.00000 -0.00002 -0.00002 -3.12425 D13 2.10799 -0.00000 0.00000 -0.00003 -0.00003 2.10796 D14 -2.08952 -0.00000 0.00000 -0.00004 -0.00004 -2.08956 D15 -0.02937 -0.00000 0.00000 -0.00004 -0.00004 -0.02941 D16 -0.00568 -0.00000 0.00000 -0.00001 -0.00001 -0.00569 D17 -3.13989 -0.00000 0.00000 -0.00002 -0.00002 -3.13990 D18 -3.10442 -0.00000 -0.00000 0.00001 0.00001 -3.10441 D19 0.04456 -0.00000 -0.00000 0.00000 0.00000 0.04456 D20 -0.00693 -0.00000 0.00000 -0.00002 -0.00002 -0.00695 D21 -3.12260 -0.00000 -0.00000 -0.00001 -0.00001 -3.12260 D22 0.00357 -0.00000 -0.00000 -0.00001 -0.00001 0.00356 D23 -3.13490 -0.00000 0.00000 0.00001 0.00001 -3.13489 D24 0.00494 -0.00000 -0.00000 -0.00003 -0.00003 0.00491 D25 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D26 0.00806 -0.00000 -0.00000 -0.00001 -0.00001 0.00805 D27 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D28 -0.00822 0.00000 0.00000 0.00002 0.00003 -0.00820 D29 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D30 -0.92042 0.00000 0.00000 -0.00000 -0.00000 -0.92043 D31 1.24683 -0.00000 0.00000 -0.00001 -0.00001 1.24681 D32 -2.98770 0.00000 0.00000 -0.00001 -0.00001 -2.98771 D33 -2.99100 0.00000 0.00000 -0.00000 -0.00000 -2.99100 D34 -0.82375 0.00000 0.00000 -0.00001 -0.00001 -0.82376 D35 1.22491 0.00000 0.00000 -0.00000 -0.00000 1.22491 D36 1.17611 -0.00000 0.00000 -0.00001 -0.00001 1.17610 D37 -2.93983 -0.00000 0.00000 -0.00002 -0.00002 -2.93985 D38 -0.89117 -0.00000 0.00000 -0.00001 -0.00001 -0.89118 D39 1.16809 -0.00000 -0.00000 -0.00000 -0.00000 1.16809 D40 -0.91639 -0.00000 -0.00000 0.00001 0.00001 -0.91639 D41 -3.01736 -0.00000 -0.00000 0.00001 0.00001 -3.01735 D42 -3.06381 -0.00000 -0.00000 0.00000 -0.00000 -3.06381 D43 1.13489 0.00000 -0.00000 0.00001 0.00001 1.13490 D44 -0.96607 -0.00000 -0.00000 0.00001 0.00001 -0.96606 D45 -0.95781 0.00000 -0.00000 0.00000 0.00000 -0.95781 D46 -3.04229 0.00000 -0.00000 0.00001 0.00001 -3.04228 D47 1.13993 0.00000 -0.00000 0.00001 0.00001 1.13994 D48 -3.09301 0.00000 -0.00000 0.00000 0.00000 -3.09301 D49 0.05329 0.00000 -0.00000 0.00002 0.00002 0.05331 D50 1.12966 0.00000 -0.00000 0.00001 0.00001 1.12967 D51 -2.00722 0.00000 -0.00000 0.00002 0.00002 -2.00720 D52 -0.98313 -0.00000 -0.00000 0.00000 -0.00000 -0.98313 D53 2.16317 -0.00000 -0.00000 0.00001 0.00001 2.16319 D54 1.12627 -0.00000 -0.00000 -0.00003 -0.00003 1.12623 D55 -0.97602 -0.00000 -0.00000 -0.00004 -0.00004 -0.97606 D56 -3.06530 -0.00000 -0.00000 -0.00004 -0.00004 -3.06533 D57 -1.06861 -0.00000 -0.00000 -0.00003 -0.00003 -1.06864 D58 3.11229 -0.00000 -0.00000 -0.00003 -0.00003 3.11226 D59 1.02302 -0.00000 -0.00000 -0.00003 -0.00003 1.02298 D60 -3.11743 0.00000 -0.00000 -0.00003 -0.00003 -3.11747 D61 1.06346 -0.00000 -0.00000 -0.00004 -0.00004 1.06343 D62 -1.02581 -0.00000 -0.00000 -0.00004 -0.00004 -1.02585 D63 1.92474 -0.00000 0.00000 -0.00003 -0.00003 1.92471 D64 -1.24453 -0.00000 0.00000 -0.00005 -0.00004 -1.24458 D65 -2.17957 0.00000 0.00000 -0.00003 -0.00003 -2.17960 D66 0.93435 -0.00000 0.00000 -0.00005 -0.00005 0.93430 D67 -0.11340 -0.00000 0.00000 -0.00003 -0.00003 -0.11343 D68 3.00052 -0.00000 0.00000 -0.00005 -0.00005 3.00047 D69 -0.00096 0.00000 -0.00000 0.00001 0.00001 -0.00095 D70 3.14141 0.00000 -0.00000 0.00002 0.00002 3.14143 D71 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D72 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D73 3.14100 -0.00000 0.00000 -0.00001 -0.00001 3.14099 D74 0.00784 -0.00000 0.00000 -0.00002 -0.00001 0.00782 D75 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D76 -3.12935 -0.00000 -0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13869 0.00000 -0.00000 0.00000 0.00000 -3.13869 D78 0.00295 0.00000 -0.00000 0.00000 0.00000 0.00296 D79 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00213 D80 -3.13940 0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D82 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 -0.00000 -0.00000 0.00000 0.00000 -0.00791 D85 0.00145 0.00000 0.00000 0.00003 0.00003 0.00149 D86 -3.13674 0.00000 0.00000 0.00002 0.00002 -3.13671 D87 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D88 0.00146 0.00000 0.00000 0.00001 0.00001 0.00146 D89 -3.05757 -0.00000 0.00000 0.00011 0.00011 -3.05746 D90 0.08450 -0.00000 0.00000 0.00011 0.00011 0.08460 D91 0.08755 0.00000 0.00000 0.00013 0.00013 0.08768 D92 -3.05357 0.00000 0.00000 0.00013 0.00013 -3.05344 D93 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00154 -0.00000 -0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 -0.00000 -0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 0.00000 0.00000 0.00001 0.00001 -3.13731 D102 0.01068 0.00000 0.00000 0.00001 0.00001 0.01069 D103 0.00381 -0.00000 0.00000 0.00001 0.00001 0.00381 D104 -3.13139 -0.00000 0.00000 0.00001 0.00001 -3.13137 D105 3.13811 -0.00000 -0.00000 -0.00001 -0.00001 3.13810 D106 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 0.00000 0.00000 -0.00001 -0.00001 -0.00303 D108 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 -0.00000 0.00000 0.00000 -3.14053 D111 3.13331 0.00000 -0.00000 -0.00001 -0.00001 3.13329 D112 -0.00523 0.00000 -0.00000 -0.00001 -0.00001 -0.00524 D113 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00045 D114 -3.14001 0.00000 -0.00000 0.00000 0.00000 -3.14001 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00001 -0.00001 3.13788 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.637836D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749613 -1.702537 2.570440 2 9 0 -3.564986 -1.114072 1.737674 3 9 0 -6.999137 -1.095506 -1.435041 4 8 0 -0.862149 0.280303 -1.255567 5 7 0 -2.126847 2.034447 0.724986 6 7 0 1.548452 -1.023567 0.234892 7 7 0 -1.823514 2.734381 -0.388170 8 7 0 -3.505341 3.733612 0.729226 9 7 0 8.645161 0.942151 -1.674332 10 6 0 -1.552594 -0.212163 -0.136588 11 6 0 -0.885727 -1.564430 0.263646 12 6 0 -1.427441 0.802189 1.023101 13 6 0 -3.028607 -0.454427 -0.474297 14 6 0 -0.803234 -2.516134 -0.930959 15 6 0 0.477782 -1.384820 0.873811 16 6 0 -3.962329 -0.889715 0.466395 17 6 0 -3.505789 -0.248762 -1.770248 18 6 0 2.649094 -0.969230 1.059426 19 6 0 -5.297617 -1.112298 0.175701 20 6 0 -4.837446 -0.458891 -2.113333 21 6 0 -3.131358 2.640610 1.374566 22 6 0 2.401407 -1.305692 2.367192 23 6 0 -5.712497 -0.887579 -1.128125 24 6 0 3.944220 -0.567410 0.492938 25 6 0 -2.680016 3.741437 -0.342201 26 6 0 5.121803 -0.587641 1.254810 27 6 0 4.012521 -0.150851 -0.844250 28 6 0 6.331116 -0.200249 0.703336 29 6 0 5.217014 0.238190 -1.407272 30 6 0 6.385586 0.216407 -0.634514 31 6 0 7.631260 0.616426 -1.208000 32 1 0 -1.529161 -2.009820 1.028768 33 1 0 -0.369286 1.031681 1.173055 34 1 0 -1.842727 0.403472 1.948637 35 1 0 -0.146165 -2.103486 -1.697911 36 1 0 -1.793800 -2.677229 -1.363960 37 1 0 -0.405126 -3.482971 -0.612416 38 1 0 -1.058661 1.234819 -1.317710 39 1 0 -2.798077 0.078518 -2.523554 40 1 0 -5.985832 -1.448782 0.941829 41 1 0 -5.195668 -0.296235 -3.123540 42 1 0 -3.545423 2.261422 2.298570 43 1 0 3.084239 -1.338366 3.204160 44 1 0 -2.700176 4.504298 -1.108447 45 1 0 5.100834 -0.914321 2.289199 46 1 0 3.102631 -0.136170 -1.433585 47 1 0 7.236261 -0.220481 1.300778 48 1 0 5.259334 0.560289 -2.442342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433459 0.000000 3 F 8.743883 4.675453 0.000000 4 O 4.600844 4.267212 6.291874 0.000000 5 N 5.064067 3.606515 6.180738 2.932417 0.000000 6 N 2.560064 5.330458 8.709484 3.119702 4.806190 7 N 5.921199 4.728903 6.523116 2.774725 1.349458 8 N 7.144677 4.951823 6.341217 4.780293 2.188018 9 N 9.346238 12.843580 15.778256 9.539516 11.089906 10 C 3.853489 2.894135 5.668430 1.404048 2.473729 11 C 2.831027 3.090956 6.362327 2.389897 3.834727 12 C 3.661622 2.958339 6.378676 2.405046 1.447930 13 C 5.010305 2.369737 4.135108 2.417385 2.906190 14 C 3.915747 4.088356 6.376637 2.815831 5.020149 15 C 1.747395 4.142890 7.830633 3.017002 4.300887 16 C 5.223991 1.350692 3.588873 3.734328 3.462165 17 C 6.250079 3.613556 3.610100 2.744748 3.652494 18 C 2.535534 6.252662 9.966276 4.387408 5.651861 19 C 6.530862 2.332761 2.343062 4.864283 4.500834 20 C 7.395919 4.108366 2.353352 4.133419 4.649746 21 C 5.946005 3.797040 6.067303 4.199757 1.341056 22 C 1.710912 6.002571 10.142553 5.127432 5.861609 23 C 7.490154 3.588301 1.338982 4.990598 4.982885 24 C 3.976184 7.631276 11.124435 5.184310 6.609187 25 C 7.062768 5.355840 6.576102 4.014764 2.087750 26 C 4.699991 8.716111 12.426198 6.546984 7.726512 27 C 4.971359 8.063048 11.067882 4.910956 6.702975 28 C 6.074218 9.991885 13.530328 7.470696 8.748227 29 C 6.288584 9.425647 12.288770 6.081202 7.855276 30 C 6.761528 10.315586 13.472667 7.274575 8.809938 31 C 8.186041 11.705876 14.731964 8.500190 10.048277 32 H 2.768390 2.334416 6.068522 3.302689 4.099464 33 H 3.268114 3.890443 7.435187 2.589534 2.072517 34 H 3.397373 2.305129 6.347029 3.353152 2.058671 35 H 4.379726 4.946769 6.931692 2.527994 5.188065 36 H 4.785236 3.898807 5.440812 3.102696 5.164737 37 H 3.825433 4.595576 7.060997 3.845093 5.932526 38 H 5.197656 4.597208 6.382275 0.976513 2.439884 39 H 6.458099 4.490934 4.495787 2.322999 3.850873 40 H 6.934190 2.570195 2.607891 5.836987 5.203045 41 H 8.351375 5.192243 2.596607 4.754062 5.446182 42 H 5.851002 3.421833 6.094009 4.874082 2.130737 43 H 2.446365 6.812715 11.102055 6.171161 6.684130 44 H 7.997503 6.357230 7.067215 4.608917 3.128953 45 H 4.430971 8.685650 12.661441 7.039152 7.961242 46 H 4.901267 7.447838 10.147219 3.990567 6.059575 47 H 6.773856 10.846949 14.522290 8.507051 9.648006 48 H 7.112380 9.906797 12.410738 6.241745 8.170727 6 7 8 9 10 6 N 0.000000 7 N 5.087292 0.000000 8 N 6.958156 2.252904 0.000000 9 N 7.607396 10.698573 12.696616 0.000000 10 C 3.226897 2.969649 4.486869 10.377443 0.000000 11 C 2.493710 4.447931 5.928607 10.043732 1.559976 12 C 3.579189 2.425269 3.605172 10.428473 1.545786 13 C 4.666512 3.410009 4.383538 11.818095 1.533412 14 C 3.019502 5.376198 7.008346 10.088831 2.549676 15 C 1.298096 4.884300 6.487258 8.866449 2.553128 16 C 5.517265 4.294052 4.653285 12.918485 2.574778 17 C 5.492382 3.693146 4.701773 12.209548 2.546596 18 C 1.376307 5.984688 7.752600 6.861460 4.433710 19 C 6.846900 5.213855 5.196296 14.214235 3.864319 20 C 6.827350 4.717728 5.237530 13.562313 3.841698 21 C 6.051914 2.196927 1.323246 12.282791 3.593660 22 C 2.313834 6.462521 7.935187 7.769889 4.806126 23 C 7.389025 5.365661 5.447632 14.484081 4.329448 24 C 2.452422 6.704098 8.605264 5.392095 5.544138 25 C 6.396737 1.322827 1.352471 11.741815 4.116347 26 C 3.741538 7.872271 9.663181 4.830548 6.828218 27 C 2.828042 6.526246 8.607156 4.831671 5.610264 28 C 4.875569 8.735070 10.593952 3.509016 7.928336 29 C 4.212729 7.539137 9.636497 3.509854 6.902540 30 C 5.068655 8.590122 10.585884 2.591064 7.965319 31 C 6.463132 9.723714 11.725765 1.162566 9.283193 32 H 3.327857 4.960021 6.081284 10.933331 2.142469 33 H 2.963429 2.729724 4.163202 9.453883 2.159290 34 H 4.058750 3.300632 3.916769 11.109090 2.193479 35 H 2.788132 5.285252 7.158685 9.303971 2.827168 36 H 4.057286 5.498961 6.957707 11.052971 2.764267 37 H 3.253162 6.381032 7.968086 10.130009 3.498754 38 H 3.782580 1.922949 4.052179 9.714783 1.932039 39 H 5.264592 3.544467 4.943734 11.507160 2.708012 40 H 7.579314 6.049186 5.749369 15.054130 4.727135 41 H 7.569097 5.295121 5.825863 13.971484 4.711787 42 H 6.402928 3.226024 2.152159 12.889328 4.002497 43 H 3.357721 7.319709 8.675991 7.741079 5.824874 44 H 7.100189 2.102365 2.149253 11.904865 4.950400 45 H 4.105062 8.272118 9.904698 5.631903 7.116571 46 H 2.446787 5.796539 7.957277 5.651582 4.833126 47 H 5.842279 9.677979 11.460520 3.491131 8.905620 48 H 4.842193 7.688500 9.846235 3.492777 7.232949 11 12 13 14 15 11 C 0.000000 12 C 2.543838 0.000000 13 C 2.523609 2.526859 0.000000 14 C 1.529584 3.901186 3.067811 0.000000 15 C 1.504566 2.904337 3.870115 2.485572 0.000000 16 C 3.156236 3.098083 1.395068 3.818078 4.486168 17 C 3.568253 3.636871 1.396241 3.626181 4.914318 18 C 3.671851 4.444927 5.903695 4.274706 2.218505 19 C 4.435869 4.400184 2.450245 4.836831 5.823819 20 C 4.742186 4.801633 2.440975 4.680291 6.167011 21 C 4.894830 2.531137 3.606675 6.109633 5.429617 22 C 3.911151 4.572726 6.187388 4.755281 2.436551 23 C 5.068812 5.083778 2.796136 5.176092 6.524918 24 C 4.937106 5.568807 7.040499 5.325723 3.581817 25 C 5.633716 3.474504 4.212391 6.559432 6.142385 26 C 6.166599 6.699098 8.332871 6.603237 4.727323 27 C 5.217133 5.829963 7.057372 5.365965 4.119320 28 C 7.357795 7.829581 9.436940 7.676796 5.974428 29 C 6.579123 7.097436 8.327090 6.637512 5.504346 30 C 7.539898 8.008384 9.439423 7.696349 6.304055 31 C 8.914087 9.331258 10.738613 9.001687 7.714348 32 H 1.094436 2.813854 2.631880 2.150315 2.107714 33 H 2.798844 1.093089 3.463275 4.147551 2.578091 34 H 2.761826 1.089979 2.830709 4.230452 3.120578 35 H 2.164542 4.181929 3.539082 1.090978 2.742179 36 H 2.170719 4.235402 2.693900 1.093006 3.440643 37 H 2.163159 4.699217 4.009215 1.093038 2.718572 38 H 3.219687 2.408851 2.728659 3.779480 3.745121 39 H 3.758304 3.870544 2.129936 3.639777 4.941123 40 H 5.146297 5.084527 3.426272 5.613012 6.464289 41 H 5.626450 5.709703 3.426320 5.387842 7.025089 42 H 5.084490 2.870894 3.915575 6.385492 5.613484 43 H 4.945540 5.449243 7.188830 5.796447 3.496613 44 H 6.481074 4.457461 5.009886 7.274363 6.979289 45 H 6.353301 6.867881 8.598618 6.913266 4.857706 46 H 4.563719 5.238070 6.213984 4.601374 3.711204 47 H 8.297502 8.728269 10.419843 8.653562 6.871318 48 H 7.042626 7.535301 8.578625 6.964437 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.371038 0.000000 18 C 6.638442 6.812394 0.000000 19 C 1.384573 2.782636 7.996978 0.000000 20 C 2.757976 1.391104 8.147093 2.424536 0.000000 21 C 3.738780 4.287018 6.822308 4.496029 4.968207 22 C 6.654563 7.289066 1.372883 8.007185 8.555301 23 C 2.367612 2.385366 8.643393 1.386574 1.385685 24 C 7.913160 7.792701 1.469598 9.263320 9.160900 25 C 4.872958 4.317743 7.249438 5.538845 5.043230 26 C 9.123283 9.148834 2.509597 10.488282 10.514162 27 C 8.115537 7.575754 2.480455 9.415060 8.945802 28 C 10.319230 10.143258 3.778283 11.676373 11.521168 29 C 9.436267 8.743922 3.759877 10.718540 10.103297 30 C 10.464934 9.967225 4.270426 11.786396 11.340166 31 C 11.810307 11.184746 5.698904 13.117126 12.547691 32 H 2.737007 3.852646 4.305994 3.966678 4.819018 33 H 4.135346 4.487785 3.623144 5.466243 5.743396 34 H 2.891728 4.125687 4.780320 4.168589 5.119728 35 H 4.551985 3.838269 4.086920 5.570488 4.988526 36 H 3.353793 2.998905 5.341289 4.134768 3.840100 37 H 4.532383 4.627612 4.294439 5.493422 5.571649 38 H 4.015963 2.897281 4.925043 5.070305 4.216739 39 H 3.351530 1.084177 6.603574 3.866747 2.148515 40 H 2.152478 3.866009 8.649032 1.083426 3.410673 41 H 3.842002 2.165489 8.915740 3.400198 1.084112 42 H 3.668833 4.780991 7.095395 4.354164 5.341751 43 H 7.573029 8.328292 2.219346 8.915054 9.581352 44 H 5.759212 4.866063 7.954487 6.319959 5.496450 45 H 9.244682 9.539185 2.743426 10.612910 10.879298 46 H 7.354686 6.617948 2.667356 8.608531 7.975652 47 H 11.249554 11.172450 4.654135 12.615833 12.549398 48 H 9.777644 8.828004 4.627651 11.004586 10.153420 21 22 23 24 25 21 C 0.000000 22 C 6.868049 0.000000 23 C 5.037247 8.844631 0.000000 24 C 7.818725 2.537352 9.797068 0.000000 25 C 2.088737 7.657362 5.589401 7.946328 0.000000 26 C 8.862879 3.025482 11.097315 1.402698 9.064202 27 C 7.984386 3.773951 9.757015 1.402234 7.758352 28 C 9.902497 4.408291 12.201447 2.424118 9.890933 29 C 9.121709 4.955582 10.990882 2.424829 8.704609 30 C 10.024240 5.215429 12.158373 2.801033 9.731209 31 C 11.251707 6.620264 13.428487 4.229530 10.809150 32 H 4.930833 4.211477 4.838586 5.685557 6.023370 33 H 3.202858 3.816546 6.126083 4.650375 3.870175 34 H 2.644790 4.594465 5.109638 6.045695 4.134127 35 H 6.392022 4.863297 5.726006 4.887801 6.513178 36 H 6.129274 5.779478 4.314470 6.389388 6.559623 37 H 6.991328 4.636295 5.930447 5.351552 7.578932 38 H 3.677047 5.657275 5.118467 5.617409 3.140628 39 H 4.676615 7.271181 3.372598 7.414514 4.264882 40 H 5.005838 8.508697 2.162029 9.979191 6.286138 41 H 5.754945 9.427762 2.144408 9.833107 5.510639 42 H 1.081210 6.934970 5.133678 8.207152 3.148499 43 H 7.603507 1.080668 9.816031 2.946975 8.462135 44 H 3.134422 8.477158 6.176309 8.510855 1.081432 45 H 9.013494 2.728765 11.340501 2.164407 9.441504 46 H 7.379624 4.037995 8.852368 2.146097 7.047409 47 H 10.755408 5.068602 13.191471 3.407418 10.804107 48 H 9.449880 5.897563 11.144710 3.408387 8.807018 26 27 28 29 30 26 C 0.000000 27 C 2.413990 0.000000 28 C 1.384426 2.788072 0.000000 29 C 2.788861 1.385334 2.426545 0.000000 30 C 2.411055 2.410457 1.402288 1.401138 0.000000 31 C 3.716529 3.717028 2.451640 2.451806 1.428498 32 H 6.805072 6.137932 8.072447 7.516563 8.388433 33 H 5.725465 4.966703 6.828886 6.204391 7.039905 34 H 7.068831 6.510870 8.290173 7.818529 8.626285 35 H 6.226382 4.672921 7.165436 5.859318 7.012594 36 H 7.684393 6.353428 8.742048 7.592961 8.706754 37 H 6.512788 5.538265 7.608181 6.788762 7.733023 38 H 6.938109 5.278364 7.794412 6.354950 7.544582 39 H 8.800244 7.018327 9.686728 8.094026 9.376947 40 H 11.145362 10.239227 12.382364 11.570131 12.582118 41 H 11.211828 9.487204 12.145820 10.566699 11.856791 42 H 9.182996 8.533399 10.302943 9.726615 10.555094 43 H 2.918084 4.319898 4.253426 5.319733 5.296378 44 H 9.627886 8.173158 10.343093 8.998382 10.057917 45 H 1.084952 3.403795 2.130365 3.873717 3.387806 46 H 3.392396 1.084173 3.872164 2.147429 3.397148 47 H 2.146590 3.872788 1.084727 3.408998 2.158674 48 H 3.873706 2.148060 3.409169 1.084855 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788443 0.000000 33 H 8.357667 3.258352 0.000000 34 H 9.988300 2.601627 1.779663 0.000000 35 H 8.253864 3.058796 4.256936 4.739249 0.000000 36 H 9.985201 2.498123 4.713990 4.523983 1.776346 37 H 9.041199 2.475300 4.855025 4.871358 1.774356 38 H 8.712587 4.031750 2.592375 3.460480 3.481592 39 H 10.525735 4.311647 4.524650 4.584625 3.532063 40 H 13.939586 4.492688 6.144246 4.648638 6.441939 41 H 13.001243 5.798389 6.596821 6.120359 5.549420 42 H 11.828791 4.890933 3.587045 2.544328 6.824899 43 H 6.630517 5.144574 4.655035 5.374508 5.920407 44 H 11.039205 6.955048 4.764175 5.186304 7.108675 45 H 4.580027 6.837078 5.912268 7.075705 6.696429 46 H 4.596278 5.570211 4.495849 6.015581 3.807214 47 H 2.674024 8.950326 7.708993 9.123434 8.187676 48 H 2.674469 8.045976 6.706315 8.351321 6.072009 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980790 4.814778 0.000000 39 H 3.153946 4.697112 2.411775 0.000000 40 H 4.939522 6.139860 6.048492 4.950082 0.000000 41 H 4.509763 6.277764 4.766548 2.499773 4.298831 42 H 6.393167 7.164730 4.507258 5.345697 4.643486 43 H 6.815830 5.598326 6.650729 8.331621 9.348611 44 H 7.243006 8.325248 3.664404 4.647541 7.101995 45 H 7.999337 6.732973 7.454393 9.302748 11.181021 46 H 5.516962 4.917292 4.382852 6.004372 9.485026 47 H 9.730284 8.526133 8.819302 10.742571 13.283874 48 H 7.835249 7.196019 6.452662 8.072209 11.913972 41 42 43 44 45 41 H 0.000000 42 H 6.218054 0.000000 43 H 10.472950 7.598092 0.000000 44 H 5.773490 4.165656 9.284113 0.000000 45 H 11.648937 9.211037 2.254689 10.087675 0.000000 46 H 8.470144 7.992125 4.791064 7.437219 4.296215 47 H 13.195953 11.108562 4.702320 11.263245 2.453250 48 H 10.512122 10.143660 6.341838 8.982666 4.958536 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.480728 4.304508 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758311 0.0625096 0.0596650 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1514813799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000003 -0.000000 -0.000003 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1633 1435. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1633 1435. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000861 -0.000001343 2 9 0.000000657 -0.000001956 -0.000000386 3 9 -0.000001478 0.000001353 -0.000000023 4 8 -0.000000119 0.000001742 0.000000900 5 7 -0.000001167 0.000000903 0.000002691 6 7 -0.000001384 0.000000392 -0.000000084 7 7 0.000000060 0.000001499 0.000004437 8 7 0.000001862 -0.000000604 0.000006207 9 7 -0.000001211 0.000001688 -0.000000126 10 6 -0.000000706 -0.000000507 0.000000573 11 6 0.000000571 0.000000280 -0.000002175 12 6 0.000000518 -0.000002162 0.000000388 13 6 -0.000000096 0.000000179 0.000001344 14 6 -0.000000603 0.000001802 -0.000002093 15 6 0.000000988 -0.000002431 -0.000003428 16 6 0.000002023 -0.000000417 -0.000000366 17 6 -0.000000380 0.000002137 0.000000541 18 6 0.000001749 -0.000000180 -0.000001104 19 6 -0.000002321 -0.000000370 -0.000001861 20 6 -0.000000455 0.000002187 0.000000312 21 6 -0.000000310 -0.000003216 0.000003889 22 6 0.000000377 -0.000004278 -0.000002665 23 6 0.000001548 0.000000825 0.000002372 24 6 -0.000000496 -0.000000678 -0.000001792 25 6 -0.000000309 -0.000001289 0.000002655 26 6 -0.000000111 -0.000001051 -0.000002403 27 6 -0.000000210 0.000000639 0.000000590 28 6 -0.000000274 -0.000000337 -0.000002596 29 6 0.000000099 0.000001750 -0.000000828 30 6 -0.000000421 0.000000386 0.000000051 31 6 0.000001267 0.000002576 -0.000002389 32 1 0.000000016 -0.000001734 -0.000001672 33 1 0.000000356 -0.000001197 0.000001488 34 1 0.000000271 -0.000002387 0.000001310 35 1 -0.000000431 0.000001743 -0.000002228 36 1 -0.000000465 0.000001191 -0.000002800 37 1 0.000000272 0.000000443 -0.000003993 38 1 0.000000036 0.000001384 0.000001923 39 1 -0.000000927 0.000002716 0.000000710 40 1 0.000000742 -0.000001236 0.000000043 41 1 -0.000000513 0.000003420 0.000001130 42 1 0.000000227 -0.000002880 0.000003815 43 1 0.000000776 -0.000003637 -0.000002058 44 1 -0.000000584 0.000001386 0.000005988 45 1 0.000000584 -0.000002588 -0.000001791 46 1 -0.000000486 0.000001759 -0.000001062 47 1 0.000000292 -0.000001279 -0.000001740 48 1 -0.000000490 0.000002893 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001424 RMS 0.000000398 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= -4.12D-10 DEPred=-4.64D-10 R= 8.88D-01 Trust test= 8.88D-01 RLast= 3.12D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00055 0.00251 0.00329 0.00371 0.00523 Eigenvalues --- 0.00733 0.00994 0.01296 0.01381 0.01507 Eigenvalues --- 0.01802 0.01881 0.01967 0.02060 0.02073 Eigenvalues --- 0.02135 0.02142 0.02148 0.02176 0.02181 Eigenvalues --- 0.02182 0.02202 0.02211 0.02215 0.02236 Eigenvalues --- 0.02246 0.02268 0.02276 0.02288 0.02455 Eigenvalues --- 0.02494 0.02516 0.02869 0.03004 0.03920 Eigenvalues --- 0.04836 0.04916 0.05486 0.05527 0.05612 Eigenvalues --- 0.05692 0.05846 0.06217 0.06452 0.06911 Eigenvalues --- 0.06952 0.08166 0.08755 0.09413 0.12517 Eigenvalues --- 0.14721 0.14977 0.15922 0.15961 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16010 Eigenvalues --- 0.16035 0.16083 0.16118 0.17142 0.17407 Eigenvalues --- 0.17839 0.18981 0.19742 0.22013 0.22052 Eigenvalues --- 0.22641 0.22740 0.23480 0.23839 0.24240 Eigenvalues --- 0.24263 0.24560 0.24824 0.24944 0.25016 Eigenvalues --- 0.25129 0.25461 0.25914 0.26286 0.27050 Eigenvalues --- 0.27577 0.28118 0.29028 0.29945 0.30342 Eigenvalues --- 0.31910 0.32989 0.33866 0.34451 0.34482 Eigenvalues --- 0.34517 0.34590 0.34797 0.35087 0.35364 Eigenvalues --- 0.35401 0.35418 0.35469 0.35507 0.35539 Eigenvalues --- 0.35577 0.35635 0.35784 0.35991 0.36045 Eigenvalues --- 0.36727 0.41445 0.41717 0.42453 0.42534 Eigenvalues --- 0.43001 0.44171 0.45154 0.45528 0.46399 Eigenvalues --- 0.46759 0.47412 0.47584 0.47624 0.48512 Eigenvalues --- 0.48767 0.48806 0.49378 0.50056 0.52242 Eigenvalues --- 0.53326 0.54308 0.56327 0.57181 0.62169 Eigenvalues --- 0.64399 0.65998 1.27181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.61491973D-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=T Rises=F RFO-DIIS coefs: 0.13144 0.86856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014331 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00001 0.00002 0.00001 3.30211 R2 3.23316 -0.00000 0.00000 -0.00001 -0.00000 3.23315 R3 2.55244 0.00000 -0.00000 0.00001 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00001 -0.00001 -0.00000 2.65326 R6 1.84534 -0.00000 0.00000 -0.00001 -0.00000 1.84534 R7 2.55011 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45305 -0.00000 0.00000 -0.00001 -0.00000 2.45304 R11 2.60084 0.00000 -0.00000 0.00001 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 -0.00000 0.00001 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00001 0.00001 0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89773 -0.00000 0.00001 -0.00001 -0.00001 2.89772 R19 2.89049 -0.00000 0.00000 -0.00001 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06818 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63630 -0.00000 0.00001 -0.00001 -0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00001 0.00000 2.63852 R26 2.06165 -0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00001 -0.00000 2.62880 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00001 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 -0.00000 0.00001 0.00000 2.61857 R37 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00001 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00001 -0.00000 1.56346 A2 1.86984 0.00000 -0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 -0.00001 0.00001 0.00000 2.09750 A4 1.91080 0.00000 0.00000 -0.00001 -0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00001 -0.00000 2.27413 A6 1.95596 0.00000 -0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 -0.00001 0.00001 0.00000 1.79329 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 -0.00000 0.00000 -0.00000 1.87371 A10 1.90491 -0.00000 0.00000 -0.00001 -0.00000 1.90490 A11 1.93183 0.00000 0.00001 -0.00000 0.00000 1.93183 A12 1.91956 0.00000 -0.00000 0.00000 -0.00000 1.91956 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90819 A14 1.92499 -0.00000 -0.00001 0.00001 0.00000 1.92499 A15 1.94124 -0.00000 -0.00000 0.00000 0.00000 1.94124 A16 1.96923 -0.00000 0.00000 -0.00000 -0.00000 1.96923 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85543 A18 1.91998 0.00000 0.00001 -0.00001 -0.00000 1.91998 A19 1.90128 -0.00000 -0.00000 0.00000 0.00000 1.90128 A20 1.87325 -0.00000 -0.00001 0.00001 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00001 -0.00000 1.94431 A22 1.89354 0.00000 0.00000 -0.00000 0.00000 1.89354 A23 1.87770 0.00000 -0.00000 0.00001 0.00000 1.87770 A24 1.89554 0.00000 0.00000 -0.00001 -0.00000 1.89554 A25 1.94567 0.00000 -0.00001 0.00001 0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 0.00000 1.90619 A27 2.14723 -0.00000 -0.00001 0.00001 0.00000 2.14724 A28 2.10611 0.00000 0.00001 -0.00001 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00001 -0.00000 2.02983 A30 1.92430 0.00000 -0.00000 0.00000 0.00000 1.92430 A31 1.93074 0.00000 -0.00000 0.00001 0.00000 1.93075 A32 1.92026 0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89661 -0.00000 0.00000 -0.00001 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000963 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-2.364696D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749599 -1.702467 2.570436 2 9 0 -3.564998 -1.114119 1.737641 3 9 0 -6.999113 -1.095527 -1.435114 4 8 0 -0.862152 0.280378 -1.255529 5 7 0 -2.126883 2.034440 0.725067 6 7 0 1.548458 -1.023549 0.234878 7 7 0 -1.823557 2.734417 -0.388062 8 7 0 -3.505398 3.733587 0.729362 9 7 0 8.645205 0.941997 -1.674385 10 6 0 -1.552600 -0.212133 -0.136576 11 6 0 -0.885721 -1.564407 0.263619 12 6 0 -1.427463 0.802181 1.023148 13 6 0 -3.028604 -0.454404 -0.474303 14 6 0 -0.803213 -2.516074 -0.931012 15 6 0 0.477785 -1.384799 0.873790 16 6 0 -3.962330 -0.889733 0.466362 17 6 0 -3.505776 -0.248713 -1.770255 18 6 0 2.649098 -0.969204 1.059418 19 6 0 -5.297612 -1.112334 0.175649 20 6 0 -4.837424 -0.458855 -2.113360 21 6 0 -3.131410 2.640563 1.374661 22 6 0 2.401399 -1.305657 2.367184 23 6 0 -5.712481 -0.887587 -1.128175 24 6 0 3.944229 -0.567409 0.492929 25 6 0 -2.680077 3.741456 -0.342069 26 6 0 5.121771 -0.587407 1.254869 27 6 0 4.012579 -0.151113 -0.844338 28 6 0 6.331092 -0.200055 0.703381 29 6 0 5.217079 0.237888 -1.407375 30 6 0 6.385610 0.216332 -0.634549 31 6 0 7.631293 0.616310 -1.208048 32 1 0 -1.529154 -2.009824 1.028726 33 1 0 -0.369311 1.031680 1.173109 34 1 0 -1.842745 0.403431 1.948671 35 1 0 -0.146163 -2.103388 -1.697960 36 1 0 -1.793778 -2.677189 -1.364009 37 1 0 -0.405071 -3.482907 -0.612500 38 1 0 -1.058677 1.234891 -1.317645 39 1 0 -2.798064 0.078600 -2.523547 40 1 0 -5.985829 -1.448849 0.941760 41 1 0 -5.195636 -0.296177 -3.123568 42 1 0 -3.545473 2.261331 2.298647 43 1 0 3.084225 -1.338344 3.204156 44 1 0 -2.700243 4.504346 -1.108286 45 1 0 5.100768 -0.913858 2.289330 46 1 0 3.102720 -0.136606 -1.433725 47 1 0 7.236203 -0.220104 1.300878 48 1 0 5.259436 0.559780 -2.442507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433446 0.000000 3 F 8.743874 4.675454 0.000000 4 O 4.600807 4.267209 6.291872 0.000000 5 N 5.063991 3.606508 6.180752 2.932413 0.000000 6 N 2.560066 5.330472 8.709479 3.119708 4.806216 7 N 5.921130 4.728897 6.523126 2.774727 1.349456 8 N 7.144595 4.951811 6.341241 4.780293 2.188018 9 N 9.346245 12.843620 15.778258 9.539549 11.090026 10 C 3.853457 2.894134 5.668428 1.404046 2.473726 11 C 2.831031 3.090959 6.362319 2.389895 3.834725 12 C 3.661552 2.958338 6.378685 2.405042 1.447930 13 C 5.010281 2.369734 4.135110 2.417382 2.906189 14 C 3.915779 4.088355 6.376618 2.815835 5.020147 15 C 1.747400 4.142898 7.830627 3.016993 4.300884 16 C 5.223977 1.350693 3.588874 3.734324 3.462164 17 C 6.250057 3.613554 3.610099 2.744746 3.652501 18 C 2.535537 6.252677 9.966274 4.387403 5.651872 19 C 6.530852 2.332762 2.343062 4.864281 4.500841 20 C 7.395900 4.108364 2.353352 4.133416 4.649756 21 C 5.945924 3.797024 6.067316 4.199751 1.341056 22 C 1.710910 6.002574 10.142546 5.127409 5.861580 23 C 7.490142 3.588301 1.338981 4.990597 4.982897 24 C 3.976186 7.631296 11.124432 5.184317 6.609229 25 C 7.062695 5.355828 6.576110 4.014763 2.087752 26 C 4.699997 8.716103 12.426183 6.546945 7.726433 27 C 4.971361 8.063106 11.067895 4.911035 6.703184 28 C 6.074225 9.991887 13.530314 7.470669 8.748187 29 C 6.288588 9.425705 12.288780 6.081275 7.855488 30 C 6.761534 10.315619 13.472664 7.274598 8.810029 31 C 8.186048 11.705913 14.731962 8.500218 10.048384 32 H 2.768403 2.334418 6.068517 3.302687 4.099459 33 H 3.268033 3.890446 7.435194 2.589523 2.072517 34 H 3.397300 2.305135 6.347047 3.353149 2.058672 35 H 4.379765 4.946761 6.931652 2.527988 5.188057 36 H 4.785259 3.898800 5.440793 3.102724 5.164751 37 H 3.825482 4.595591 7.060996 3.845091 5.932524 38 H 5.197606 4.597202 6.382274 0.976512 2.439880 39 H 6.458078 4.490935 4.495784 2.323002 3.850882 40 H 6.934183 2.570194 2.607894 5.836984 5.203049 41 H 8.351356 5.192241 2.596606 4.754058 5.446193 42 H 5.850914 3.421808 6.094021 4.874070 2.130735 43 H 2.446357 6.812716 11.102048 6.171138 6.684100 44 H 7.997433 6.357221 7.067225 4.608923 3.128956 45 H 4.430982 8.685618 12.661422 7.039080 7.961050 46 H 4.901266 7.447923 10.147244 3.990719 6.059915 47 H 6.773863 10.846934 14.522267 8.507000 9.647897 48 H 7.112383 9.906877 12.410757 6.241860 8.171038 6 7 8 9 10 6 N 0.000000 7 N 5.087322 0.000000 8 N 6.958184 2.252902 0.000000 9 N 7.607396 10.698708 12.696776 0.000000 10 C 3.226908 2.969651 4.486867 10.377481 0.000000 11 C 2.493709 4.447934 5.928606 10.043728 1.559977 12 C 3.579213 2.425271 3.605172 10.428560 1.545785 13 C 4.666515 3.410009 4.383539 11.818119 1.533409 14 C 3.019485 5.376203 7.008346 10.088779 2.549677 15 C 1.298094 4.884300 6.487256 8.866449 2.553125 16 C 5.517271 4.294050 4.653284 12.918512 2.574776 17 C 5.492378 3.693154 4.701787 12.209558 2.546594 18 C 1.376309 5.984701 7.752613 6.861463 4.433715 19 C 6.846902 5.213859 5.196304 14.214255 3.864319 20 C 6.827342 4.717737 5.237551 13.562314 3.841694 21 C 6.051941 2.196925 1.323246 12.282934 3.593655 22 C 2.313832 6.462494 7.935155 7.769900 4.806112 23 C 7.389022 5.365670 5.447651 14.484090 4.329448 24 C 2.452421 6.704144 8.605313 5.392099 5.544153 25 C 6.396769 1.322826 1.352473 11.741977 4.116346 26 C 3.741546 7.872187 9.663085 4.830548 6.828191 27 C 2.828029 6.526481 8.607404 4.831675 5.610337 28 C 4.875574 8.735026 10.593902 3.509013 7.928322 29 C 4.212718 7.539377 9.636761 3.509859 6.902609 30 C 5.068654 8.590223 10.586000 2.591065 7.965347 31 C 6.463130 9.723834 11.725906 1.162566 9.283225 32 H 3.327857 4.960019 6.081277 10.933327 2.142468 33 H 2.963457 2.729725 4.163203 9.453981 2.159287 34 H 4.058770 3.300634 3.916767 11.109171 2.193481 35 H 2.788128 5.285248 7.158676 9.303928 2.827160 36 H 4.057278 5.498986 6.957722 11.052927 2.764283 37 H 3.253117 6.381035 7.968087 10.129900 3.498755 38 H 3.782596 1.922952 4.052180 9.714853 1.932036 39 H 5.264589 3.544478 4.943750 11.507168 2.708013 40 H 7.579317 6.049187 5.749373 15.054153 4.727133 41 H 7.569085 5.295131 5.825888 13.971474 4.711782 42 H 6.402945 3.226021 2.152162 12.889462 4.002484 43 H 3.357720 7.319681 8.675957 7.741099 5.824859 44 H 7.100224 2.102367 2.149254 11.905040 4.950402 45 H 4.105083 8.271918 9.904461 5.631897 7.116513 46 H 2.446760 5.796929 7.957673 5.651587 4.833250 47 H 5.842288 9.677860 11.460380 3.491125 8.905583 48 H 4.842177 7.688861 9.846630 3.492783 7.233050 11 12 13 14 15 11 C 0.000000 12 C 2.543837 0.000000 13 C 2.523605 2.526860 0.000000 14 C 1.529582 3.901185 3.067806 0.000000 15 C 1.504566 2.904335 3.870110 2.485568 0.000000 16 C 3.156233 3.098086 1.395065 3.818070 4.486169 17 C 3.568246 3.636875 1.396243 3.626169 4.914308 18 C 3.671853 4.444937 5.903695 4.274701 2.218507 19 C 4.435864 4.400191 2.450246 4.836818 5.823818 20 C 4.742176 4.801638 2.440975 4.680273 6.167000 21 C 4.894824 2.531135 3.606669 6.109627 5.429613 22 C 3.911150 4.572701 6.187375 4.755286 2.436550 23 C 5.068806 5.083787 2.796139 5.176076 6.524913 24 C 4.937105 5.568840 7.040505 5.325702 3.581817 25 C 5.633716 3.474507 4.212387 6.559433 6.142385 26 C 6.166609 6.699039 8.332848 6.603277 4.727331 27 C 5.217118 5.830123 7.057420 5.365856 4.119310 28 C 7.357801 7.829553 9.436925 7.676815 5.974434 29 C 6.579107 7.097591 8.327135 6.637405 5.504337 30 C 7.539894 8.008451 9.439438 7.696305 6.304054 31 C 8.914082 9.331336 10.738632 9.001637 7.714347 32 H 1.094437 2.813849 2.631877 2.150315 2.107717 33 H 2.798842 1.093089 3.463272 4.147548 2.578087 34 H 2.761826 1.089979 2.830715 4.230451 3.120577 35 H 2.164542 4.181924 3.539061 1.090978 2.742185 36 H 2.170720 4.235413 2.693909 1.093006 3.440642 37 H 2.163158 4.699214 4.009221 1.093038 2.718557 38 H 3.219686 2.408849 2.728655 3.779483 3.745114 39 H 3.758300 3.870550 2.129940 3.639771 4.941115 40 H 5.146293 5.084532 3.426271 5.612999 6.464289 41 H 5.626438 5.709708 3.426320 5.387822 7.025075 42 H 5.084475 2.870885 3.915562 6.385475 5.613473 43 H 4.945537 5.449217 7.188817 5.796450 3.496611 44 H 6.481078 4.457466 5.009886 7.274369 6.979292 45 H 6.353328 6.867737 8.598573 6.913370 4.857727 46 H 4.563689 5.238330 6.214066 4.601185 3.711185 47 H 8.297513 8.728191 10.419810 8.653613 6.871327 48 H 7.042602 7.535525 8.578695 6.964281 6.135421 16 17 18 19 20 16 C 0.000000 17 C 2.371035 0.000000 18 C 6.638449 6.812388 0.000000 19 C 1.384574 2.782636 7.996983 0.000000 20 C 2.757973 1.391103 8.147084 2.424535 0.000000 21 C 3.738773 4.287022 6.822321 4.496031 4.968216 22 C 6.654559 7.289050 1.372882 8.007182 8.555285 23 C 2.367611 2.385367 8.643392 1.386572 1.385687 24 C 7.913170 7.792698 1.469597 9.263328 9.160892 25 C 4.872951 4.317747 7.249454 5.538845 5.043237 26 C 9.123269 9.148807 2.509599 10.488271 10.514137 27 C 8.115582 7.575785 2.480453 9.415094 8.945819 28 C 10.319223 10.143235 3.778285 11.676366 11.521144 29 C 9.436311 8.743950 3.759876 10.718572 10.103311 30 C 10.464953 9.967227 4.270427 11.786410 11.340161 31 C 11.810330 11.184750 5.698906 13.117142 12.547688 32 H 2.737006 3.852641 4.305998 3.966675 4.819010 33 H 4.135348 4.487785 3.623155 5.466249 5.743397 34 H 2.891739 4.125697 4.780329 4.168604 5.119740 35 H 4.551964 3.838235 4.086929 5.570460 4.988484 36 H 3.353785 2.998912 5.341288 4.134752 3.840093 37 H 4.532393 4.627611 4.294410 5.493429 5.571645 38 H 4.015957 2.897279 4.925044 5.070302 4.216736 39 H 3.351529 1.084177 6.603567 3.866746 2.148512 40 H 2.152478 3.866008 8.649038 1.083426 3.410672 41 H 3.841998 2.165487 8.915727 3.400197 1.084112 42 H 3.668820 4.780990 7.095403 4.354162 5.341757 43 H 7.573024 8.328275 2.219347 8.915051 9.581336 44 H 5.759208 4.866072 7.954504 6.319961 5.496461 45 H 9.244649 9.539143 2.743435 10.612886 10.879263 46 H 7.354758 6.618008 2.667350 8.608584 7.975690 47 H 11.249532 11.172412 4.654137 12.615814 12.549363 48 H 9.777708 8.828053 4.627649 11.004634 10.153449 21 22 23 24 25 21 C 0.000000 22 C 6.868022 0.000000 23 C 5.037257 8.844624 0.000000 24 C 7.818772 2.537354 9.797068 0.000000 25 C 2.088739 7.657336 5.589408 7.946381 0.000000 26 C 8.862796 3.025484 11.097299 1.402698 9.064111 27 C 7.984610 3.773957 9.757037 1.402233 7.758609 28 C 9.902458 4.408297 12.201433 2.424120 9.890887 29 C 9.121943 4.955590 10.990903 2.424830 8.704880 30 C 10.024345 5.215438 12.158377 2.801035 9.731327 31 C 11.251834 6.620275 13.428492 4.229534 10.809292 32 H 4.930821 4.211480 4.838581 5.685557 6.023365 33 H 3.202861 3.816515 6.126089 4.650414 3.870180 34 H 2.644788 4.594441 5.109654 6.045724 4.134129 35 H 6.392009 4.863316 5.725970 4.887794 6.513169 36 H 6.129279 5.779481 4.314456 6.389375 6.559642 37 H 6.991325 4.636292 5.930448 5.351496 7.578932 38 H 3.677043 5.657250 5.118467 5.617431 3.140630 39 H 4.676622 7.271164 3.372597 7.414510 4.264889 40 H 5.005837 8.508697 2.162028 9.979200 6.286135 41 H 5.754957 9.427743 2.144408 9.833094 5.510649 42 H 1.081210 6.934939 5.133685 8.207193 3.148502 43 H 7.603478 1.080667 9.816023 2.946982 8.462107 44 H 3.134425 8.477132 6.176319 8.510910 1.081432 45 H 9.013284 2.728766 11.340476 2.164409 9.441280 46 H 7.379978 4.038000 8.852407 2.146095 7.047823 47 H 10.755290 5.068606 13.191447 3.407418 10.803974 48 H 9.450224 5.897572 11.144744 3.408388 8.807427 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384427 2.788070 0.000000 29 C 2.788860 1.385334 2.426543 0.000000 30 C 2.411056 2.410457 1.402287 1.401138 0.000000 31 C 3.716530 3.717030 2.451640 2.451808 1.428499 32 H 6.805088 6.137914 8.072459 7.516546 8.388430 33 H 5.725392 4.966896 6.828851 6.204575 7.039984 34 H 7.068777 6.511009 8.290148 7.818668 8.626347 35 H 6.226438 4.672814 7.165470 5.859213 7.012561 36 H 7.684434 6.353338 8.742071 7.592869 8.706719 37 H 6.512832 5.538072 7.608190 6.788572 7.732930 38 H 6.938051 5.278510 7.794377 6.355091 7.544634 39 H 8.800215 7.018359 9.686702 8.094055 9.376948 40 H 11.145354 10.239260 12.382361 11.570163 12.582134 41 H 11.211799 9.487211 12.145791 10.566702 11.856777 42 H 9.182913 8.533604 10.302904 9.726830 10.555192 43 H 2.918085 4.319915 4.253437 5.319754 5.296397 44 H 9.627791 8.173429 10.343043 8.998673 10.058043 45 H 1.084951 3.403794 2.130363 3.873715 3.387804 46 H 3.392393 1.084173 3.872162 2.147430 3.397148 47 H 2.146591 3.872785 1.084726 3.408996 2.158672 48 H 3.873704 2.148060 3.409166 1.084854 2.157530 31 32 33 34 35 31 C 0.000000 32 H 9.788439 0.000000 33 H 8.357757 3.258348 0.000000 34 H 9.988373 2.601623 1.779664 0.000000 35 H 8.253823 3.058797 4.256934 4.739246 0.000000 36 H 9.985160 2.498116 4.713999 4.523988 1.776346 37 H 9.041096 2.475310 4.855016 4.871358 1.774354 38 H 8.712648 4.031747 2.592369 3.460478 3.481584 39 H 10.525737 4.311646 4.524651 4.584636 3.532031 40 H 13.939604 4.492684 6.144251 4.648651 6.441913 41 H 13.001229 5.798381 6.596821 6.120371 5.549374 42 H 11.828909 4.890910 3.587044 2.544318 6.824877 43 H 6.630539 5.144574 4.655005 5.374482 5.920426 44 H 11.039358 6.955047 4.764181 5.186308 7.108670 45 H 4.580024 6.837114 5.912092 7.075569 6.696548 46 H 4.596280 5.570177 4.496162 6.015802 3.807006 47 H 2.674023 8.950344 7.708900 9.123362 8.187742 48 H 2.674470 8.045948 6.706576 8.351519 6.071846 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980816 4.814774 0.000000 39 H 3.153965 4.697111 2.411778 0.000000 40 H 4.939502 6.139868 6.048487 4.950081 0.000000 41 H 4.509757 6.277757 4.766545 2.499767 4.298831 42 H 6.393158 7.164717 4.507250 5.345699 4.643481 43 H 6.815830 5.598321 6.650704 8.331604 9.348611 44 H 7.243033 8.325253 3.664411 4.647554 7.101993 45 H 7.999436 6.733119 7.454271 9.302704 11.181002 46 H 5.516803 4.916985 4.383116 6.004438 9.485074 47 H 9.730337 8.526194 8.819225 10.742531 13.283859 48 H 7.835110 7.195755 6.452879 8.072261 11.914019 41 42 43 44 45 41 H 0.000000 42 H 6.218063 0.000000 43 H 10.472932 7.598058 0.000000 44 H 5.773506 4.165660 9.284086 0.000000 45 H 11.648903 9.210830 2.254671 10.087443 0.000000 46 H 8.470168 7.992444 4.791081 7.437656 4.296214 47 H 13.195914 11.108447 4.702324 11.263102 2.453246 48 H 10.512138 10.143975 6.341863 8.983108 4.958535 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480729 4.304505 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758316 0.0625089 0.0596651 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1509958635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000002 -0.000003 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1630 994. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3529 230. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000261 -0.000003605 -0.000003820 2 9 0.000000428 -0.000001866 -0.000000783 3 9 -0.000001852 0.000001213 0.000000027 4 8 0.000000621 0.000001252 -0.000000356 5 7 -0.000002625 0.000001224 0.000003446 6 7 0.000000310 -0.000001390 -0.000000776 7 7 0.000001263 0.000000242 0.000001977 8 7 -0.000000176 -0.000002288 0.000004678 9 7 -0.000001395 0.000001810 -0.000000290 10 6 -0.000000099 -0.000001288 0.000001987 11 6 0.000000080 0.000000640 -0.000001762 12 6 0.000000591 -0.000001720 -0.000000395 13 6 -0.000000826 0.000000462 -0.000001204 14 6 -0.000000479 0.000000872 -0.000002804 15 6 0.000000070 0.000000083 -0.000000267 16 6 0.000001036 -0.000001101 0.000001379 17 6 0.000000042 0.000002267 0.000001029 18 6 -0.000000034 -0.000000982 -0.000001638 19 6 -0.000001575 -0.000000253 -0.000001180 20 6 -0.000001684 0.000001830 0.000000605 21 6 0.000001366 -0.000002039 0.000004397 22 6 0.000001096 -0.000002040 -0.000001206 23 6 0.000002538 0.000001449 0.000001315 24 6 0.000000389 -0.000000793 -0.000001518 25 6 0.000000377 -0.000000385 0.000006513 26 6 0.000000964 -0.000000914 -0.000002305 27 6 -0.000000403 0.000001143 -0.000000983 28 6 -0.000001060 -0.000000865 -0.000001720 29 6 0.000000243 0.000001700 -0.000000135 30 6 -0.000000092 0.000000894 -0.000001165 31 6 0.000000685 0.000002071 -0.000001703 32 1 0.000000717 -0.000001776 -0.000001720 33 1 0.000000104 -0.000000901 0.000001614 34 1 0.000000039 -0.000002273 0.000001255 35 1 -0.000000453 0.000001878 -0.000002140 36 1 -0.000000359 0.000001432 -0.000002613 37 1 -0.000000003 0.000000575 -0.000003975 38 1 -0.000000055 0.000002400 0.000001713 39 1 -0.000000601 0.000002686 0.000000959 40 1 0.000000667 -0.000001341 0.000000126 41 1 -0.000000592 0.000003418 0.000000956 42 1 -0.000000021 -0.000002156 0.000003728 43 1 0.000001041 -0.000003455 -0.000002214 44 1 -0.000000502 0.000001039 0.000005878 45 1 0.000000483 -0.000002634 -0.000001663 46 1 -0.000000152 0.000001836 -0.000001025 47 1 0.000000373 -0.000001334 -0.000001539 48 1 -0.000000750 0.000002980 -0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006513 RMS 0.000001762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001681 RMS 0.000000411 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 21 22 DE= -5.09D-11 DEPred=-2.36D-10 R= 2.15D-01 Trust test= 2.15D-01 RLast= 4.58D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00064 0.00248 0.00303 0.00370 0.00534 Eigenvalues --- 0.00693 0.00998 0.01292 0.01408 0.01507 Eigenvalues --- 0.01801 0.01882 0.01946 0.02061 0.02073 Eigenvalues --- 0.02135 0.02142 0.02170 0.02173 0.02181 Eigenvalues --- 0.02182 0.02203 0.02211 0.02215 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02289 0.02457 Eigenvalues --- 0.02499 0.02524 0.02914 0.03618 0.03899 Eigenvalues --- 0.04879 0.04928 0.05515 0.05578 0.05611 Eigenvalues --- 0.05694 0.05914 0.06271 0.06497 0.06912 Eigenvalues --- 0.07178 0.08128 0.08613 0.09433 0.12571 Eigenvalues --- 0.14538 0.15344 0.15937 0.15963 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16014 Eigenvalues --- 0.16022 0.16091 0.16134 0.17094 0.17365 Eigenvalues --- 0.17795 0.18959 0.20507 0.22003 0.22038 Eigenvalues --- 0.22708 0.22752 0.23408 0.23830 0.24185 Eigenvalues --- 0.24240 0.24551 0.24857 0.24898 0.25009 Eigenvalues --- 0.25086 0.25438 0.25871 0.26202 0.26863 Eigenvalues --- 0.27725 0.28659 0.29343 0.30071 0.30945 Eigenvalues --- 0.32059 0.32972 0.33984 0.34454 0.34476 Eigenvalues --- 0.34520 0.34570 0.34820 0.35078 0.35334 Eigenvalues --- 0.35399 0.35414 0.35471 0.35498 0.35534 Eigenvalues --- 0.35613 0.35673 0.35742 0.35929 0.36215 Eigenvalues --- 0.36488 0.41243 0.41710 0.42455 0.42590 Eigenvalues --- 0.43020 0.44285 0.45137 0.45534 0.46362 Eigenvalues --- 0.46743 0.47042 0.47567 0.47622 0.47873 Eigenvalues --- 0.48735 0.48890 0.49174 0.50288 0.52259 Eigenvalues --- 0.53289 0.54341 0.56290 0.56916 0.61371 Eigenvalues --- 0.64594 0.66288 1.26919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.32511828D-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=T Rises=F RFO-DIIS coefs: 0.62766 0.37234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30211 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65326 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.080360D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749604 -1.702469 2.570439 2 9 0 -3.564981 -1.114128 1.737647 3 9 0 -6.999124 -1.095521 -1.435079 4 8 0 -0.862149 0.280359 -1.255539 5 7 0 -2.126885 2.034442 0.725037 6 7 0 1.548461 -1.023551 0.234883 7 7 0 -1.823541 2.734408 -0.388096 8 7 0 -3.505397 3.733588 0.729298 9 7 0 8.645206 0.942025 -1.674367 10 6 0 -1.552599 -0.212142 -0.136580 11 6 0 -0.885720 -1.564409 0.263628 12 6 0 -1.427467 0.802185 1.023133 13 6 0 -3.028605 -0.454415 -0.474302 14 6 0 -0.803220 -2.516090 -0.930994 15 6 0 0.477788 -1.384797 0.873796 16 6 0 -3.962323 -0.889743 0.466372 17 6 0 -3.505786 -0.248718 -1.770249 18 6 0 2.649101 -0.969204 1.059422 19 6 0 -5.297610 -1.112338 0.175668 20 6 0 -4.837438 -0.458858 -2.113343 21 6 0 -3.131417 2.640572 1.374614 22 6 0 2.401403 -1.305651 2.367189 23 6 0 -5.712488 -0.887588 -1.128151 24 6 0 3.944231 -0.567408 0.492932 25 6 0 -2.680059 3.741449 -0.342121 26 6 0 5.121789 -0.587498 1.254846 27 6 0 4.012566 -0.151016 -0.844306 28 6 0 6.331109 -0.200138 0.703362 29 6 0 5.217066 0.237992 -1.407338 30 6 0 6.385612 0.216347 -0.634539 31 6 0 7.631294 0.616333 -1.208035 32 1 0 -1.529149 -2.009822 1.028742 33 1 0 -0.369317 1.031688 1.173102 34 1 0 -1.842758 0.403444 1.948657 35 1 0 -0.146179 -2.103410 -1.697953 36 1 0 -1.793789 -2.677211 -1.363980 37 1 0 -0.405073 -3.482919 -0.612477 38 1 0 -1.058657 1.234877 -1.317653 39 1 0 -2.798079 0.078595 -2.523546 40 1 0 -5.985819 -1.448852 0.941788 41 1 0 -5.195659 -0.296176 -3.123547 42 1 0 -3.545494 2.261353 2.298600 43 1 0 3.084229 -1.338326 3.204162 44 1 0 -2.700217 4.504331 -1.108345 45 1 0 5.100798 -0.914033 2.289280 46 1 0 3.102696 -0.136439 -1.433675 47 1 0 7.236232 -0.220259 1.300840 48 1 0 5.259409 0.559959 -2.442448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433433 0.000000 3 F 8.743875 4.675455 0.000000 4 O 4.600811 4.267207 6.291879 0.000000 5 N 5.064010 3.606521 6.180735 2.932412 0.000000 6 N 2.560063 5.330460 8.709488 3.119709 4.806219 7 N 5.921139 4.728914 6.523128 2.774723 1.349457 8 N 7.144617 4.951835 6.341212 4.780285 2.188016 9 N 9.346243 12.843608 15.778273 9.539550 11.090016 10 C 3.853461 2.894129 5.668430 1.404047 2.473727 11 C 2.831028 3.090943 6.362325 2.389895 3.834726 12 C 3.661569 2.958336 6.378672 2.405043 1.447931 13 C 5.010284 2.369734 4.135110 2.417385 2.906186 14 C 3.915772 4.088333 6.376625 2.815836 5.020146 15 C 1.747397 4.142884 7.830632 3.016993 4.300889 16 C 5.223971 1.350692 3.588875 3.734326 3.462167 17 C 6.250064 3.613554 3.610100 2.744752 3.652484 18 C 2.535535 6.252664 9.966280 4.387406 5.651879 19 C 6.530848 2.332763 2.343063 4.864285 4.500836 20 C 7.395906 4.108364 2.353353 4.133424 4.649736 21 C 5.945950 3.797044 6.067283 4.199748 1.341055 22 C 1.710911 6.002561 10.142550 5.127413 5.861593 23 C 7.490141 3.588300 1.338983 4.990602 4.982881 24 C 3.976184 7.631284 11.124440 5.184318 6.609232 25 C 7.062707 5.355852 6.576105 4.014756 2.087750 26 C 4.699995 8.716101 12.426195 6.546964 7.726483 27 C 4.971359 8.063082 11.067901 4.911013 6.703128 28 C 6.074222 9.991883 13.530327 7.470685 8.748227 29 C 6.288586 9.425683 12.288789 6.081258 7.855435 30 C 6.761533 10.315606 13.472677 7.274599 8.810024 31 C 8.186047 11.705901 14.731976 8.500219 10.048376 32 H 2.768394 2.334401 6.068525 3.302690 4.099463 33 H 3.268049 3.890438 7.435185 2.589532 2.072516 34 H 3.397326 2.305126 6.347022 3.353150 2.058671 35 H 4.379765 4.946740 6.931652 2.527983 5.188053 36 H 4.785250 3.898774 5.440801 3.102730 5.164748 37 H 3.825471 4.595571 7.061010 3.845090 5.932525 38 H 5.197602 4.597211 6.382296 0.976513 2.439876 39 H 6.458090 4.490934 4.495785 2.323010 3.850861 40 H 6.934172 2.570192 2.607897 5.836986 5.203046 41 H 8.351364 5.192241 2.596606 4.754066 5.446168 42 H 5.850952 3.421830 6.093975 4.874072 2.130737 43 H 2.446361 6.812703 11.102051 6.171141 6.684111 44 H 7.997442 6.357245 7.067228 4.608915 3.128953 45 H 4.430979 8.685624 12.661434 7.039109 7.961141 46 H 4.901267 7.447891 10.147247 3.990671 6.059809 47 H 6.773859 10.846935 14.522283 8.507025 9.647963 48 H 7.112380 9.906847 12.410763 6.241827 8.170948 6 7 8 9 10 6 N 0.000000 7 N 5.087313 0.000000 8 N 6.958182 2.252902 0.000000 9 N 7.607398 10.698681 12.696755 0.000000 10 C 3.226910 2.969651 4.486864 10.377481 0.000000 11 C 2.493710 4.447931 5.928603 10.043733 1.559975 12 C 3.579218 2.425269 3.605171 10.428557 1.545784 13 C 4.666518 3.410015 4.383532 11.818124 1.533409 14 C 3.019494 5.376200 7.008338 10.088801 2.549674 15 C 1.298095 4.884295 6.487257 8.866450 2.553126 16 C 5.517267 4.294063 4.653290 12.918511 2.574774 17 C 5.492389 3.693148 4.701755 12.209573 2.546596 18 C 1.376308 5.984695 7.752617 6.861463 4.433717 19 C 6.846903 5.213870 5.196300 14.214258 3.864318 20 C 6.827354 4.717733 5.237514 13.562333 3.841696 21 C 6.051945 2.196928 1.323246 12.282923 3.593653 22 C 2.313833 6.462494 7.935169 7.769897 4.806117 23 C 7.389027 5.365673 5.447626 14.484101 4.329447 24 C 2.452421 6.704133 8.605312 5.392099 5.544154 25 C 6.396760 1.322826 1.352472 11.741946 4.116344 26 C 3.741542 7.872225 9.663143 4.830548 6.828208 27 C 2.828034 6.526404 8.607331 4.831676 5.610319 28 C 4.875572 8.735053 10.593947 3.509014 7.928335 29 C 4.212723 7.539303 9.636688 3.509859 6.902595 30 C 5.068655 8.590201 10.585986 2.591065 7.965348 31 C 6.463132 9.723808 11.725887 1.162565 9.283226 32 H 3.327856 4.960022 6.081282 10.933329 2.142470 33 H 2.963466 2.729719 4.163199 9.453980 2.159291 34 H 4.058781 3.300633 3.916767 11.109174 2.193479 35 H 2.788145 5.285239 7.158662 9.303960 2.827154 36 H 4.057289 5.498987 6.957713 11.052955 2.764281 37 H 3.253123 6.381031 7.968083 10.129920 3.498754 38 H 3.782582 1.922945 4.052173 9.714832 1.932040 39 H 5.264605 3.544463 4.943710 11.507188 2.708017 40 H 7.579312 6.049200 5.749377 15.054150 4.727130 41 H 7.569100 5.295122 5.825839 13.971499 4.711785 42 H 6.402960 3.226025 2.152160 12.889463 4.002487 43 H 3.357720 7.319678 8.675969 7.741093 5.824863 44 H 7.100212 2.102367 2.149253 11.905000 4.950401 45 H 4.105075 8.271997 9.904571 5.631899 7.116540 46 H 2.446773 5.796793 7.957541 5.651586 4.833215 47 H 5.842283 9.677915 11.460461 3.491127 8.905605 48 H 4.842183 7.688743 9.846508 3.492784 7.233023 11 12 13 14 15 11 C 0.000000 12 C 2.543837 0.000000 13 C 2.523606 2.526855 0.000000 14 C 1.529583 3.901185 3.067802 0.000000 15 C 1.504566 2.904339 3.870112 2.485573 0.000000 16 C 3.156227 3.098080 1.395065 3.818058 4.486163 17 C 3.568256 3.636865 1.396242 3.626181 4.914317 18 C 3.671854 4.444946 5.903699 4.274708 2.218507 19 C 4.435863 4.400181 2.450247 4.836813 5.823816 20 C 4.742185 4.801626 2.440974 4.680286 6.167009 21 C 4.894825 2.531136 3.606661 6.109622 5.429620 22 C 3.911151 4.572713 6.187379 4.755290 2.436551 23 C 5.068809 5.083773 2.796137 5.176080 6.524915 24 C 4.937106 5.568846 7.040508 5.325713 3.581816 25 C 5.633713 3.474504 4.212390 6.559427 6.142381 26 C 6.166606 6.699080 8.332862 6.603264 4.727328 27 C 5.217126 5.830084 7.057410 5.365900 4.119313 28 C 7.357800 7.829585 9.436937 7.676809 5.974431 29 C 6.579116 7.097557 8.327128 6.637447 5.504340 30 C 7.539898 8.008451 9.439442 7.696324 6.304056 31 C 8.914087 9.331335 10.738636 9.001658 7.714349 32 H 1.094437 2.813850 2.631882 2.150313 2.107714 33 H 2.798845 1.093089 3.463272 4.147556 2.578094 34 H 2.761828 1.089980 2.830704 4.230450 3.120588 35 H 2.164542 4.181924 3.539051 1.090978 2.742194 36 H 2.170720 4.235410 2.693905 1.093007 3.440645 37 H 2.163160 4.699216 4.009221 1.093039 2.718560 38 H 3.219684 2.408842 2.728671 3.779485 3.745104 39 H 3.758313 3.870541 2.129939 3.639790 4.941129 40 H 5.146286 5.084521 3.426271 5.612988 6.464282 41 H 5.626451 5.709695 3.426319 5.387841 7.025087 42 H 5.084483 2.870892 3.915553 6.385476 5.613490 43 H 4.945538 5.449227 7.188820 5.796456 3.496613 44 H 6.481074 4.457463 5.009891 7.274363 6.979285 45 H 6.353318 6.867807 8.598594 6.913333 4.857719 46 H 4.563704 5.238254 6.214045 4.601261 3.711194 47 H 8.297508 8.728241 10.419828 8.653595 6.871323 48 H 7.042613 7.535465 8.578679 6.964341 6.135425 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638445 6.812398 0.000000 19 C 1.384575 2.782636 7.996982 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738774 4.286993 6.822332 4.496019 4.968181 22 C 6.654555 7.289060 1.372883 8.007180 8.555294 23 C 2.367611 2.385367 8.643396 1.386571 1.385686 24 C 7.913167 7.792709 1.469597 9.263327 9.160905 25 C 4.872966 4.317732 7.249450 5.538855 5.043222 26 C 9.123275 9.148827 2.509597 10.488277 10.514155 27 C 8.115568 7.575786 2.480453 9.415087 8.945826 28 C 10.319228 10.143255 3.778283 11.676372 11.521164 29 C 9.436300 8.743954 3.759876 10.718568 10.103321 30 C 10.464951 9.967241 4.270427 11.786412 11.340178 31 C 11.810328 11.184764 5.698907 13.117145 12.547705 32 H 2.737001 3.852653 4.305995 3.966675 4.819022 33 H 4.135342 4.487783 3.623166 5.466241 5.743393 34 H 2.891723 4.125681 4.780345 4.168583 5.119719 35 H 4.551950 3.838238 4.086946 5.570451 4.988489 36 H 3.353770 2.998928 5.341295 4.134744 3.840110 37 H 4.532384 4.627625 4.294414 5.493427 5.571662 38 H 4.015972 2.897299 4.925030 5.070321 4.216759 39 H 3.351529 1.084177 6.603583 3.866747 2.148513 40 H 2.152477 3.866009 8.649031 1.083426 3.410673 41 H 3.841999 2.165488 8.915741 3.400197 1.084112 42 H 3.668816 4.780959 7.095425 4.354140 5.341714 43 H 7.573019 8.328284 2.219346 8.915047 9.581344 44 H 5.759225 4.866060 7.954496 6.319977 5.496452 45 H 9.244661 9.539167 2.743431 10.612896 10.879284 46 H 7.354736 6.618000 2.667354 8.608572 7.975691 47 H 11.249541 11.172437 4.654135 12.615823 12.549386 48 H 9.777689 8.828050 4.627650 11.004624 10.153454 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037228 8.844625 0.000000 24 C 7.818778 2.537354 9.797073 0.000000 25 C 2.088739 7.657339 5.589404 7.946369 0.000000 26 C 8.862855 3.025484 11.097310 1.402697 9.064156 27 C 7.984551 3.773954 9.757037 1.402233 7.758525 28 C 9.902505 4.408296 12.201444 2.424119 9.890920 29 C 9.121886 4.955587 10.990906 2.424830 8.704797 30 C 10.024341 5.215436 12.158386 2.801036 9.731303 31 C 11.251825 6.620273 13.428502 4.229535 10.809263 32 H 4.930827 4.211476 4.838587 5.685555 6.023369 33 H 3.202860 3.816528 6.126080 4.650423 3.870173 34 H 2.644788 4.594462 5.109630 6.045737 4.134127 35 H 6.392001 4.863329 5.725967 4.887814 6.513156 36 H 6.129271 5.779484 4.314460 6.389387 6.559639 37 H 6.991325 4.636293 5.930457 5.351503 7.578928 38 H 3.677039 5.657240 5.118487 5.617414 3.140623 39 H 4.676589 7.271179 3.372597 7.414527 4.264861 40 H 5.005830 8.508687 2.162029 9.979194 6.286151 41 H 5.754914 9.427755 2.144409 9.833111 5.510625 42 H 1.081211 6.934969 5.133645 8.207210 3.148502 43 H 7.603495 1.080668 9.816024 2.946980 8.462107 44 H 3.134425 8.477132 6.176322 8.510894 1.081432 45 H 9.013390 2.728767 11.340488 2.164408 9.441373 46 H 7.379868 4.038000 8.852403 2.146096 7.047678 47 H 10.755368 5.068604 13.191461 3.407418 10.804040 48 H 9.450126 5.897568 11.144743 3.408387 8.807293 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788859 1.385334 2.426541 0.000000 30 C 2.411055 2.410457 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451808 1.428499 32 H 6.805079 6.137920 8.072452 7.516552 8.388430 33 H 5.725442 4.966852 6.828891 6.204538 7.039987 34 H 7.068823 6.510982 8.290185 7.818643 8.626354 35 H 6.226435 4.672870 7.165474 5.859267 7.012589 36 H 7.684424 6.353383 8.742068 7.592916 8.706742 37 H 6.512800 5.538128 7.608169 6.788625 7.732946 38 H 6.938063 5.278452 7.794383 6.355039 7.544613 39 H 8.800241 7.018366 9.686728 8.094064 9.376967 40 H 11.145353 10.239248 12.382360 11.570153 12.582130 41 H 11.211821 9.487224 12.145815 10.566718 11.856799 42 H 9.182982 8.533560 10.302961 9.726788 10.555198 43 H 2.918087 4.319908 4.253434 5.319746 5.296391 44 H 9.627834 8.173337 10.343073 8.998579 10.058012 45 H 1.084952 3.403793 2.130364 3.873715 3.387805 46 H 3.392394 1.084173 3.872161 2.147429 3.397148 47 H 2.146590 3.872785 1.084726 3.408995 2.158672 48 H 3.873703 2.148060 3.409165 1.084854 2.157530 31 32 33 34 35 31 C 0.000000 32 H 9.788440 0.000000 33 H 8.357757 3.258347 0.000000 34 H 9.988378 2.601624 1.779664 0.000000 35 H 8.253854 3.058795 4.256945 4.739247 0.000000 36 H 9.985186 2.498112 4.714004 4.523981 1.776346 37 H 9.041114 2.475310 4.855023 4.871362 1.774354 38 H 8.712626 4.031749 2.592361 3.460473 3.481581 39 H 10.525757 4.311661 4.524652 4.584623 3.532043 40 H 13.939601 4.492678 6.144239 4.648628 6.441899 41 H 13.001253 5.798395 6.596817 6.120349 5.549384 42 H 11.828912 4.890922 3.587049 2.544325 6.824876 43 H 6.630534 5.144571 4.655013 5.374501 5.920441 44 H 11.039320 6.955051 4.764174 5.186306 7.108656 45 H 4.580027 6.837097 5.912177 7.075644 6.696522 46 H 4.596278 5.570193 4.496074 6.015743 3.807099 47 H 2.674025 8.950333 7.708960 9.123416 8.187734 48 H 2.674470 8.045958 6.706511 8.351471 6.071918 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980829 4.814774 0.000000 39 H 3.153991 4.697132 2.411796 0.000000 40 H 4.939488 6.139861 6.048504 4.950082 0.000000 41 H 4.509781 6.277780 4.766567 2.499768 4.298833 42 H 6.393151 7.164724 4.507249 5.345666 4.643463 43 H 6.815834 5.598325 6.650691 8.331618 9.348600 44 H 7.243032 8.325247 3.664404 4.647528 7.102015 45 H 7.999402 6.733052 7.454305 9.302734 11.181003 46 H 5.516878 4.917087 4.383016 6.004433 9.485060 47 H 9.730321 8.526152 8.819246 10.742562 13.283861 48 H 7.835175 7.195833 6.452800 8.072262 11.914005 41 42 43 44 45 41 H 0.000000 42 H 6.218012 0.000000 43 H 10.472942 7.598089 0.000000 44 H 5.773486 4.165659 9.284082 0.000000 45 H 11.648926 9.210946 2.254680 10.087535 0.000000 46 H 8.470176 7.992354 4.791076 7.437499 4.296215 47 H 13.195941 11.108534 4.702323 11.263168 2.453246 48 H 10.512150 10.143894 6.341853 8.982959 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480726 4.304505 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758324 0.0625090 0.0596650 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1512374750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000002 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3122 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2403 718. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000364 -0.000002891 -0.000002278 2 9 0.000000316 -0.000002126 -0.000000282 3 9 -0.000000524 0.000001348 0.000000354 4 8 -0.000000020 0.000001246 0.000000322 5 7 -0.000000228 -0.000000740 0.000003026 6 7 -0.000000032 -0.000000660 -0.000001218 7 7 0.000000184 0.000000373 0.000003579 8 7 -0.000000037 -0.000001075 0.000004977 9 7 -0.000000640 0.000002120 -0.000000767 10 6 -0.000000012 -0.000000172 0.000000916 11 6 0.000000184 -0.000000447 -0.000001555 12 6 0.000000242 -0.000001266 0.000000969 13 6 -0.000000274 0.000000452 -0.000000318 14 6 -0.000000209 0.000000977 -0.000002803 15 6 0.000000317 -0.000000715 -0.000001377 16 6 0.000000191 -0.000000765 0.000000287 17 6 -0.000000399 0.000001972 0.000000596 18 6 0.000000086 -0.000000992 -0.000001582 19 6 -0.000000268 -0.000000378 -0.000000191 20 6 -0.000000695 0.000002152 0.000000716 21 6 0.000000556 -0.000001726 0.000003741 22 6 0.000000792 -0.000002661 -0.000001793 23 6 0.000000334 0.000001211 0.000000524 24 6 0.000000228 -0.000000508 -0.000001416 25 6 -0.000000339 0.000000156 0.000005356 26 6 0.000000682 -0.000001170 -0.000001813 27 6 -0.000000208 0.000001177 -0.000001392 28 6 -0.000000217 -0.000000752 -0.000001434 29 6 -0.000000241 0.000001652 -0.000000531 30 6 -0.000000059 0.000001032 -0.000001376 31 6 -0.000000215 0.000001584 -0.000000860 32 1 0.000000544 -0.000001407 -0.000001877 33 1 0.000000166 -0.000001252 0.000001425 34 1 0.000000394 -0.000002252 0.000001027 35 1 -0.000000339 0.000001895 -0.000002250 36 1 -0.000000213 0.000001489 -0.000002511 37 1 -0.000000035 0.000000686 -0.000003855 38 1 -0.000000350 0.000001681 0.000001684 39 1 -0.000000493 0.000002777 0.000000882 40 1 0.000000377 -0.000001323 -0.000000076 41 1 -0.000000701 0.000003385 0.000000923 42 1 0.000000330 -0.000002560 0.000003551 43 1 0.000000916 -0.000003566 -0.000002153 44 1 -0.000000434 0.000001140 0.000005890 45 1 0.000000518 -0.000002507 -0.000001984 46 1 -0.000000203 0.000001742 -0.000000789 47 1 0.000000319 -0.000001291 -0.000001692 48 1 -0.000000654 0.000002956 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005890 RMS 0.000001607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000107 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 21 22 23 DE= -1.05D-10 DEPred=-1.08D-10 R= 9.72D-01 Trust test= 9.72D-01 RLast= 1.88D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00084 0.00264 0.00295 0.00414 0.00528 Eigenvalues --- 0.00633 0.00991 0.01263 0.01418 0.01504 Eigenvalues --- 0.01802 0.01892 0.01953 0.02061 0.02073 Eigenvalues --- 0.02135 0.02142 0.02164 0.02172 0.02181 Eigenvalues --- 0.02183 0.02204 0.02212 0.02216 0.02238 Eigenvalues --- 0.02247 0.02269 0.02276 0.02291 0.02462 Eigenvalues --- 0.02500 0.02523 0.02914 0.03887 0.04008 Eigenvalues --- 0.04818 0.04921 0.05522 0.05612 0.05642 Eigenvalues --- 0.05696 0.05891 0.06322 0.06517 0.06911 Eigenvalues --- 0.07142 0.08105 0.08787 0.09344 0.12462 Eigenvalues --- 0.14710 0.15213 0.15577 0.15959 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16019 0.16094 0.16125 0.16975 0.17276 Eigenvalues --- 0.17816 0.18861 0.19912 0.22037 0.22183 Eigenvalues --- 0.22725 0.22813 0.23414 0.23806 0.24201 Eigenvalues --- 0.24258 0.24627 0.24810 0.24925 0.25019 Eigenvalues --- 0.25065 0.25573 0.25919 0.26239 0.27095 Eigenvalues --- 0.27769 0.28539 0.29264 0.30487 0.30801 Eigenvalues --- 0.32104 0.32975 0.34115 0.34458 0.34494 Eigenvalues --- 0.34521 0.34641 0.34813 0.35072 0.35373 Eigenvalues --- 0.35403 0.35409 0.35442 0.35506 0.35557 Eigenvalues --- 0.35582 0.35639 0.35796 0.35922 0.36039 Eigenvalues --- 0.36584 0.41365 0.41743 0.42449 0.42666 Eigenvalues --- 0.42903 0.44471 0.45181 0.45539 0.46447 Eigenvalues --- 0.46757 0.47070 0.47568 0.47619 0.47899 Eigenvalues --- 0.48804 0.49117 0.49554 0.50509 0.52197 Eigenvalues --- 0.53394 0.54572 0.56268 0.57040 0.61907 Eigenvalues --- 0.64264 0.66865 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.25691186D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.38191513D-04 Quartic linear search produced a step of 0.02163. Iteration 1 RMS(Cart)= 0.00006266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 -0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91956 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92499 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 -0.00000 -0.00000 1.94124 A16 1.96923 -0.00000 0.00000 -0.00000 -0.00000 1.96923 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 -0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 0.00000 -0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92027 A33 1.89978 0.00000 -0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 -0.00000 -0.00000 -0.00000 2.10951 A38 2.19087 -0.00000 0.00000 0.00000 0.00000 2.19087 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 -0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12375 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 -0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 -0.00000 -0.00000 -0.00000 1.92711 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 -0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 -0.00000 0.00000 0.00000 2.25386 A60 2.06904 -0.00000 -0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 -0.00000 0.00000 0.00000 2.12532 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 -0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 -0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 -0.00000 -0.00000 -0.00000 2.15797 A69 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 -0.00000 -0.00000 0.00000 0.00000 2.10129 A71 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 -0.00000 -0.00000 0.00000 0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 -0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 -0.00000 -0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 -0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 0.00001 0.00001 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D4 3.13423 0.00000 -0.00000 0.00001 0.00001 3.13423 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 -0.00001 -0.00001 3.10425 D9 0.00048 -0.00000 -0.00000 0.00000 0.00000 0.00048 D10 -0.98689 -0.00000 -0.00000 -0.00000 -0.00000 -0.98690 D11 1.09877 0.00000 -0.00000 -0.00000 -0.00000 1.09877 D12 -3.12426 -0.00000 -0.00000 -0.00000 -0.00000 -3.12427 D13 2.10795 -0.00000 -0.00000 -0.00001 -0.00001 2.10793 D14 -2.08958 0.00000 0.00000 -0.00001 -0.00001 -2.08959 D15 -0.02943 -0.00000 -0.00000 -0.00001 -0.00001 -0.02944 D16 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D17 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D18 -3.10442 0.00000 0.00000 0.00001 0.00001 -3.10441 D19 0.04456 0.00000 -0.00000 0.00001 0.00001 0.04457 D20 -0.00693 -0.00000 -0.00000 -0.00001 -0.00001 -0.00694 D21 -3.12261 -0.00000 0.00000 -0.00000 -0.00000 -3.12261 D22 0.00356 0.00000 -0.00000 0.00000 0.00000 0.00356 D23 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D24 0.00492 0.00000 -0.00000 -0.00000 -0.00000 0.00492 D25 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D26 0.00806 -0.00000 -0.00000 -0.00000 -0.00000 0.00806 D27 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D30 -0.92044 -0.00000 -0.00000 -0.00001 -0.00001 -0.92045 D31 1.24680 0.00000 -0.00000 -0.00001 -0.00001 1.24679 D32 -2.98772 -0.00000 -0.00000 -0.00001 -0.00001 -2.98773 D33 -2.99101 -0.00000 -0.00000 -0.00001 -0.00001 -2.99102 D34 -0.82377 -0.00000 -0.00000 -0.00001 -0.00001 -0.82378 D35 1.22490 -0.00000 -0.00000 -0.00001 -0.00001 1.22489 D36 1.17609 -0.00000 -0.00000 -0.00001 -0.00001 1.17608 D37 -2.93985 0.00000 0.00000 -0.00001 -0.00001 -2.93986 D38 -0.89119 -0.00000 -0.00000 -0.00001 -0.00001 -0.89120 D39 1.16809 0.00000 -0.00000 0.00000 0.00000 1.16809 D40 -0.91639 0.00000 -0.00000 0.00000 0.00000 -0.91639 D41 -3.01735 -0.00000 -0.00000 0.00000 0.00000 -3.01735 D42 -3.06381 -0.00000 -0.00000 0.00000 0.00000 -3.06381 D43 1.13490 -0.00000 -0.00000 0.00000 0.00000 1.13490 D44 -0.96607 -0.00000 -0.00000 -0.00000 -0.00000 -0.96607 D45 -0.95781 0.00000 -0.00000 0.00000 0.00000 -0.95781 D46 -3.04228 0.00000 -0.00000 0.00000 0.00000 -3.04228 D47 1.13994 0.00000 -0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 -0.00000 -0.00000 -0.00000 -3.09302 D49 0.05330 -0.00000 -0.00000 -0.00001 -0.00001 0.05329 D50 1.12966 0.00000 -0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 0.00000 -0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98314 -0.00000 -0.00000 -0.00000 -0.00000 -0.98314 D53 2.16318 -0.00000 -0.00000 -0.00001 -0.00001 2.16317 D54 1.12620 -0.00000 -0.00000 -0.00001 -0.00001 1.12619 D55 -0.97609 -0.00000 -0.00000 -0.00001 -0.00001 -0.97610 D56 -3.06537 -0.00000 -0.00000 -0.00001 -0.00001 -3.06538 D57 -1.06867 0.00000 -0.00000 -0.00001 -0.00001 -1.06867 D58 3.11223 0.00000 -0.00000 -0.00001 -0.00001 3.11222 D59 1.02295 0.00000 -0.00000 -0.00001 -0.00001 1.02294 D60 -3.11749 0.00000 -0.00000 -0.00001 -0.00001 -3.11750 D61 1.06340 0.00000 -0.00000 -0.00001 -0.00001 1.06339 D62 -1.02588 0.00000 -0.00000 -0.00001 -0.00001 -1.02589 D63 1.92465 -0.00000 0.00000 -0.00003 -0.00003 1.92462 D64 -1.24461 -0.00000 0.00000 -0.00003 -0.00003 -1.24464 D65 -2.17965 -0.00000 0.00000 -0.00003 -0.00003 -2.17968 D66 0.93427 -0.00000 0.00000 -0.00003 -0.00003 0.93424 D67 -0.11348 -0.00000 0.00000 -0.00003 -0.00003 -0.11351 D68 3.00044 -0.00000 0.00000 -0.00004 -0.00004 3.00041 D69 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D70 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D71 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D72 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D73 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D75 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D76 -3.12935 -0.00000 -0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13869 -0.00000 -0.00000 -0.00000 -0.00000 -3.13870 D78 0.00296 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D79 0.00213 -0.00000 0.00000 0.00000 0.00000 0.00213 D80 -3.13940 -0.00000 0.00000 -0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D83 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 0.00000 -0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D86 -3.13672 -0.00000 0.00000 -0.00001 -0.00001 -3.13673 D87 3.13966 0.00000 0.00000 0.00001 0.00001 3.13967 D88 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D89 -3.05758 -0.00000 0.00000 -0.00006 -0.00006 -3.05764 D90 0.08449 -0.00000 0.00000 -0.00006 -0.00006 0.08443 D91 0.08755 -0.00000 0.00000 -0.00007 -0.00007 0.08748 D92 -3.05357 -0.00000 0.00000 -0.00007 -0.00007 -3.05364 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 -0.00000 -0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13732 -0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00380 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13139 -0.00000 0.00000 -0.00001 -0.00001 -3.13140 D105 3.13811 0.00000 -0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00160 D107 -0.00302 0.00000 -0.00000 0.00000 0.00000 -0.00302 D108 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 -0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13331 -0.00000 -0.00000 0.00001 0.00001 3.13331 D112 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D117 -0.00066 0.00000 -0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 0.00000 -0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 -0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.162938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702420 2.570440 2 9 0 -3.564987 -1.114166 1.737629 3 9 0 -6.999111 -1.095528 -1.435119 4 8 0 -0.862147 0.280402 -1.255513 5 7 0 -2.126923 2.034439 0.725076 6 7 0 1.548474 -1.023544 0.234877 7 7 0 -1.823575 2.734427 -0.388042 8 7 0 -3.505467 3.733559 0.729340 9 7 0 8.645241 0.941923 -1.674402 10 6 0 -1.552602 -0.212125 -0.136567 11 6 0 -0.885710 -1.564391 0.263624 12 6 0 -1.427492 0.802187 1.023161 13 6 0 -3.028602 -0.454407 -0.474305 14 6 0 -0.803205 -2.516057 -0.931010 15 6 0 0.477797 -1.384773 0.873792 16 6 0 -3.962322 -0.889761 0.466355 17 6 0 -3.505778 -0.248688 -1.770250 18 6 0 2.649110 -0.969183 1.059419 19 6 0 -5.297606 -1.112362 0.175639 20 6 0 -4.837426 -0.458832 -2.113357 21 6 0 -3.131476 2.640541 1.374648 22 6 0 2.401406 -1.305605 2.367192 23 6 0 -5.712477 -0.887590 -1.128177 24 6 0 3.944245 -0.567408 0.492924 25 6 0 -2.680112 3.741451 -0.342065 26 6 0 5.121788 -0.587417 1.254863 27 6 0 4.012601 -0.151118 -0.844344 28 6 0 6.331113 -0.200083 0.703373 29 6 0 5.217106 0.237863 -1.407383 30 6 0 6.385638 0.216296 -0.634560 31 6 0 7.631325 0.616255 -1.208064 32 1 0 -1.529132 -2.009820 1.028734 33 1 0 -0.369346 1.031703 1.173143 34 1 0 -1.842785 0.403429 1.948677 35 1 0 -0.146177 -2.103358 -1.697970 36 1 0 -1.793775 -2.677188 -1.363990 37 1 0 -0.405041 -3.482884 -0.612509 38 1 0 -1.058662 1.234919 -1.317613 39 1 0 -2.798070 0.078647 -2.523537 40 1 0 -5.985815 -1.448897 0.941749 41 1 0 -5.195641 -0.296133 -3.123559 42 1 0 -3.545560 2.261303 2.298623 43 1 0 3.084230 -1.338273 3.204167 44 1 0 -2.700274 4.504344 -1.108278 45 1 0 5.100782 -0.913866 2.289325 46 1 0 3.102743 -0.136601 -1.433734 47 1 0 7.236223 -0.220142 1.300871 48 1 0 5.259464 0.559749 -2.442518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.743880 4.675455 0.000000 4 O 4.600788 4.267207 6.291881 0.000000 5 N 5.063982 3.606522 6.180724 2.932412 0.000000 6 N 2.560062 5.330474 8.709493 3.119717 4.806257 7 N 5.921105 4.728917 6.523120 2.774723 1.349457 8 N 7.144590 4.951830 6.341176 4.780280 2.188015 9 N 9.346244 12.843641 15.778283 9.539576 11.090113 10 C 3.853444 2.894128 5.668430 1.404048 2.473727 11 C 2.831027 3.090942 6.362329 2.389894 3.834727 12 C 3.661541 2.958337 6.378668 2.405042 1.447931 13 C 5.010277 2.369734 4.135110 2.417386 2.906182 14 C 3.915787 4.088321 6.376619 2.815840 5.020146 15 C 1.747397 4.142891 7.830637 3.016985 4.300895 16 C 5.223970 1.350692 3.588875 3.734327 3.462163 17 C 6.250058 3.613554 3.610101 2.744753 3.652473 18 C 2.535535 6.252679 9.966286 4.387403 5.651905 19 C 6.530851 2.332763 2.343063 4.864286 4.500829 20 C 7.395904 4.108364 2.353353 4.133425 4.649724 21 C 5.945925 3.797039 6.067256 4.199745 1.341055 22 C 1.710911 6.002570 10.142555 5.127396 5.861588 23 C 7.490143 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631304 11.124446 5.184325 6.609281 25 C 7.062675 5.355851 6.576084 4.014753 2.087749 26 C 4.699995 8.716111 12.426197 6.546952 7.726489 27 C 4.971360 8.063119 11.067914 4.911053 6.703246 28 C 6.074222 9.991898 13.530330 7.470682 8.748254 29 C 6.288587 9.425722 12.288802 6.081299 7.855561 30 C 6.761534 10.315635 13.472686 7.274619 8.810105 31 C 8.186049 11.705932 14.731985 8.500242 10.048467 32 H 2.768394 2.334402 6.068539 3.302691 4.099463 33 H 3.268015 3.890439 7.435181 2.589532 2.072516 34 H 3.397306 2.305128 6.347018 3.353151 2.058671 35 H 4.379784 4.946726 6.931631 2.527982 5.188051 36 H 4.785259 3.898752 5.440793 3.102747 5.164748 37 H 3.825497 4.595567 7.061014 3.845090 5.932526 38 H 5.197572 4.597213 6.382298 0.976513 2.439876 39 H 6.458081 4.490935 4.495785 2.323012 3.850850 40 H 6.934177 2.570190 2.607899 5.836986 5.203040 41 H 8.351362 5.192240 2.596606 4.754068 5.446154 42 H 5.850935 3.421824 6.093944 4.874070 2.130738 43 H 2.446361 6.812712 11.102057 6.171122 6.684100 44 H 7.997409 6.357245 7.067205 4.608913 3.128953 45 H 4.430979 8.685623 12.661433 7.039082 7.961099 46 H 4.901271 7.447939 10.147266 3.990741 6.059975 47 H 6.773858 10.846943 14.522282 8.507012 9.647963 48 H 7.112382 9.906894 12.410780 6.241886 8.171113 6 7 8 9 10 6 N 0.000000 7 N 5.087345 0.000000 8 N 6.958221 2.252902 0.000000 9 N 7.607398 10.698780 12.696886 0.000000 10 C 3.226925 2.969652 4.486858 10.377513 0.000000 11 C 2.493711 4.447931 5.928600 10.043733 1.559975 12 C 3.579254 2.425268 3.605170 10.428630 1.545784 13 C 4.666528 3.410013 4.383517 11.818146 1.533409 14 C 3.019484 5.376201 7.008329 10.088776 2.549674 15 C 1.298094 4.884296 6.487263 8.866451 2.553125 16 C 5.517278 4.294062 4.653275 12.918535 2.574773 17 C 5.492395 3.693139 4.701728 12.209586 2.546597 18 C 1.376309 5.984712 7.752648 6.861464 4.433724 19 C 6.846912 5.213867 5.196277 14.214279 3.864318 20 C 6.827358 4.717723 5.237479 13.562342 3.841697 21 C 6.051985 2.196928 1.323246 12.283040 3.593649 22 C 2.313832 6.462479 7.935168 7.769899 4.806110 23 C 7.389033 5.365665 5.447594 14.484113 4.329446 24 C 2.452421 6.704175 8.605371 5.392100 5.544169 25 C 6.396794 1.322826 1.352472 11.742066 4.116342 26 C 3.741544 7.872220 9.663154 4.830548 6.828207 27 C 2.828032 6.526525 8.607470 4.831676 5.610361 28 C 4.875573 8.735071 10.593985 3.509014 7.928342 29 C 4.212722 7.539434 9.636843 3.509859 6.902638 30 C 5.068656 8.590281 10.586090 2.591064 7.965374 31 C 6.463133 9.723899 11.726007 1.162565 9.283255 32 H 3.327854 4.960023 6.081278 10.933325 2.142471 33 H 2.963515 2.729715 4.163200 9.454066 2.159292 34 H 4.058818 3.300632 3.916766 11.109247 2.193480 35 H 2.788142 5.285237 7.158649 9.303941 2.827149 36 H 4.057283 5.498994 6.957701 11.052936 2.764285 37 H 3.253096 6.381033 7.968077 10.129864 3.498754 38 H 3.782597 1.922945 4.052169 9.714879 1.932041 39 H 5.264609 3.544452 4.943683 11.507199 2.708018 40 H 7.579321 6.049197 5.749356 15.054171 4.727129 41 H 7.569103 5.295109 5.825800 13.971502 4.711785 42 H 6.403003 3.226026 2.152160 12.889582 4.002483 43 H 3.357720 7.319658 8.675964 7.741096 5.824854 44 H 7.100244 2.102367 2.149252 11.905127 4.950399 45 H 4.105080 8.271943 9.904525 5.631898 7.116524 46 H 2.446770 5.796972 7.957730 5.651585 4.833279 47 H 5.842285 9.677905 11.460467 3.491128 8.905602 48 H 4.842180 7.688923 9.846714 3.492784 7.233080 11 12 13 14 15 11 C 0.000000 12 C 2.543839 0.000000 13 C 2.523607 2.526853 0.000000 14 C 1.529583 3.901187 3.067796 0.000000 15 C 1.504566 2.904347 3.870114 2.485574 0.000000 16 C 3.156227 3.098078 1.395065 3.818047 4.486168 17 C 3.568259 3.636861 1.396242 3.626180 4.914318 18 C 3.671855 4.444969 5.903704 4.274706 2.218508 19 C 4.435865 4.400179 2.450247 4.836803 5.823822 20 C 4.742189 4.801621 2.440974 4.680283 6.167011 21 C 4.894823 2.531136 3.606648 6.109615 5.429628 22 C 3.911151 4.572709 6.187377 4.755299 2.436552 23 C 5.068812 5.083768 2.796137 5.176072 6.524919 24 C 4.937107 5.568887 7.040518 5.325703 3.581817 25 C 5.633711 3.474503 4.212381 6.559423 6.142383 26 C 6.166609 6.699086 8.332861 6.603275 4.727330 27 C 5.217124 5.830178 7.057439 5.365858 4.119313 28 C 7.357802 7.829608 9.436942 7.676812 5.974433 29 C 6.579114 7.097653 8.327159 6.637406 5.504340 30 C 7.539899 8.008514 9.439461 7.696304 6.304057 31 C 8.914088 9.331403 10.738657 9.001635 7.714350 32 H 1.094437 2.813849 2.631890 2.150312 2.107713 33 H 2.798850 1.093089 3.463271 4.147565 2.578104 34 H 2.761832 1.089980 2.830704 4.230451 3.120600 35 H 2.164542 4.181927 3.539035 1.090978 2.742201 36 H 2.170720 4.235411 2.693900 1.093007 3.440646 37 H 2.163161 4.699218 4.009221 1.093039 2.718559 38 H 3.219683 2.408841 2.728673 3.779489 3.745097 39 H 3.758318 3.870537 2.129939 3.639796 4.941128 40 H 5.146286 5.084517 3.426270 5.612976 6.464287 41 H 5.626455 5.709689 3.426318 5.387841 7.025088 42 H 5.084482 2.870895 3.915540 6.385468 5.613503 43 H 4.945538 5.449219 7.188817 5.796466 3.496613 44 H 6.481073 4.457462 5.009883 7.274360 6.979286 45 H 6.353325 6.867777 8.598584 6.913367 4.857724 46 H 4.563701 5.238386 6.214089 4.601193 3.711193 47 H 8.297511 8.728244 10.419826 8.653608 6.871324 48 H 7.042609 7.535588 8.578719 6.964280 6.135424 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638454 6.812400 0.000000 19 C 1.384575 2.782637 7.996991 0.000000 20 C 2.757974 1.391104 8.147097 2.424535 0.000000 21 C 3.738761 4.286972 6.822364 4.496000 4.968154 22 C 6.654559 7.289055 1.372883 8.007187 8.555293 23 C 2.367610 2.385367 8.643401 1.386571 1.385686 24 C 7.913181 7.792713 1.469597 9.263339 9.160908 25 C 4.872959 4.317712 7.249472 5.538843 5.043199 26 C 9.123279 9.148822 2.509598 10.488282 10.514152 27 C 8.115597 7.575806 2.480454 9.415110 8.945840 28 C 10.319236 10.143253 3.778283 11.676380 11.521162 29 C 9.436330 8.743975 3.759877 10.718593 10.103336 30 C 10.464972 9.967251 4.270428 11.786430 11.340185 31 C 11.810352 11.184777 5.698908 13.117164 12.547713 32 H 2.737008 3.852665 4.305993 3.966685 4.819035 33 H 4.135342 4.487780 3.623197 5.466239 5.743389 34 H 2.891722 4.125678 4.780373 4.168581 5.119715 35 H 4.551932 3.838221 4.086952 5.570431 4.988469 36 H 3.353752 2.998936 5.341295 4.134727 3.840112 37 H 4.532382 4.627630 4.294401 5.493427 5.571667 38 H 4.015975 2.897300 4.925030 5.070323 4.216759 39 H 3.351529 1.084177 6.603582 3.866747 2.148513 40 H 2.152476 3.866009 8.649041 1.083426 3.410674 41 H 3.841999 2.165487 8.915741 3.400197 1.084112 42 H 3.668801 4.780937 7.095464 4.354117 5.341687 43 H 7.573023 8.328279 2.219347 8.915054 9.581342 44 H 5.759219 4.866041 7.954515 6.319965 5.496428 45 H 9.244656 9.539155 2.743433 10.612895 10.879276 46 H 7.354777 6.618033 2.667356 8.608604 7.975714 47 H 11.249544 11.172430 4.654134 12.615826 12.549380 48 H 9.777728 8.828079 4.627650 11.004655 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037202 8.844628 0.000000 24 C 7.818836 2.537354 9.797080 0.000000 25 C 2.088740 7.657328 5.589385 7.946419 0.000000 26 C 8.862868 3.025483 11.097310 1.402697 9.064156 27 C 7.984680 3.773957 9.757053 1.402232 7.758659 28 C 9.902542 4.408295 12.201447 2.424119 9.890946 29 C 9.122027 4.955590 10.990923 2.424830 8.704946 30 C 10.024436 5.215438 12.158396 2.801037 9.731397 31 C 11.251934 6.620275 13.428513 4.229536 10.809373 32 H 4.930823 4.211475 4.838599 5.685552 6.023368 33 H 3.202862 3.816521 6.126076 4.650476 3.870171 34 H 2.644787 4.594466 5.109626 6.045781 4.134126 35 H 6.391992 4.863346 5.725945 4.887813 6.513148 36 H 6.129259 5.779490 4.314452 6.389380 6.559638 37 H 6.991321 4.636303 5.930459 5.351474 7.578925 38 H 3.677037 5.657219 5.118488 5.617429 3.140621 39 H 4.676569 7.271171 3.372597 7.414528 4.264840 40 H 5.005812 8.508696 2.162030 9.979206 6.286140 41 H 5.754885 9.427753 2.144409 9.833111 5.510597 42 H 1.081211 6.934980 5.133616 8.207273 3.148502 43 H 7.603493 1.080668 9.816026 2.946981 8.462091 44 H 3.134424 8.477119 6.176302 8.510943 1.081432 45 H 9.013352 2.728764 11.340484 2.164409 9.441319 46 H 7.380042 4.038005 8.852427 2.146097 7.047868 47 H 10.755377 5.068602 13.191459 3.407417 10.804035 48 H 9.450308 5.897571 11.144764 3.408387 8.807497 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788068 0.000000 29 C 2.788858 1.385335 2.426540 0.000000 30 C 2.411056 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451807 1.428499 32 H 6.805080 6.137915 8.072451 7.516547 8.388428 33 H 5.725451 4.966969 6.828919 6.204655 7.040063 34 H 7.068836 6.511070 8.290212 7.818735 8.626417 35 H 6.226457 4.672831 7.165486 5.859229 7.012577 36 H 7.684436 6.353351 8.742073 7.592883 8.706728 37 H 6.512806 5.538047 7.608160 6.788543 7.732899 38 H 6.938048 5.278521 7.794382 6.355111 7.544650 39 H 8.800233 7.018384 9.686723 8.094084 9.376975 40 H 11.145359 10.239271 12.382369 11.570178 12.582148 41 H 11.211815 9.487232 12.145810 10.566727 11.856801 42 H 9.183005 8.533687 10.303005 9.726927 10.555297 43 H 2.918084 4.319913 4.253433 5.319751 5.296395 44 H 9.627831 8.173474 10.343097 8.998735 10.058109 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872160 2.147428 3.397147 47 H 2.146589 3.872784 1.084726 3.408994 2.158673 48 H 3.873702 2.148059 3.409164 1.084854 2.157530 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357839 3.258346 0.000000 34 H 9.988447 2.601624 1.779664 0.000000 35 H 8.253838 3.058795 4.256959 4.739250 0.000000 36 H 9.985168 2.498108 4.714013 4.523977 1.776346 37 H 9.041061 2.475313 4.855031 4.871366 1.774353 38 H 8.712670 4.031751 2.592358 3.460473 3.481579 39 H 10.525766 4.311673 4.524649 4.584620 3.532031 40 H 13.939621 4.492685 6.144236 4.648625 6.441879 41 H 13.001255 5.798409 6.596812 6.120344 5.549365 42 H 11.829023 4.890919 3.587054 2.544327 6.824868 43 H 6.630538 5.144570 4.655001 5.374501 5.920459 44 H 11.039435 6.955050 4.764172 5.186305 7.108648 45 H 4.580027 6.837102 5.912140 7.075622 6.696566 46 H 4.596278 5.570186 4.496237 6.015861 3.807025 47 H 2.674027 8.950333 7.708964 9.123425 8.187758 48 H 2.674470 8.045950 6.706657 8.351585 6.071857 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154011 4.697140 2.411795 0.000000 40 H 4.939466 6.139858 6.048506 4.950082 0.000000 41 H 4.509790 6.277787 4.766567 2.499768 4.298834 42 H 6.393135 7.164721 4.507248 5.345647 4.643440 43 H 6.815841 5.598337 6.650667 8.331608 9.348609 44 H 7.243034 8.325244 3.664403 4.647506 7.102005 45 H 7.999434 6.733096 7.454262 9.302719 11.181004 46 H 5.516824 4.916968 4.383132 6.004465 9.485090 47 H 9.730336 8.526161 8.819228 10.742551 13.283866 48 H 7.835125 7.195723 6.452905 8.072291 11.914035 41 42 43 44 45 41 H 0.000000 42 H 6.217982 0.000000 43 H 10.472939 7.598097 0.000000 44 H 5.773456 4.165659 9.284063 0.000000 45 H 11.648916 9.210918 2.254670 10.087476 0.000000 46 H 8.470192 7.992520 4.791084 7.437694 4.296216 47 H 13.195932 11.108552 4.702318 11.263159 2.453244 48 H 10.512164 10.144070 6.341859 8.983176 4.958534 46 47 48 46 H 0.000000 47 H 4.956884 0.000000 48 H 2.480724 4.304505 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758338 0.0625085 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502892097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1013. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1013. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2718 1528. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000348 -0.000002597 -0.000001780 2 9 0.000000353 -0.000002175 -0.000000418 3 9 -0.000000037 0.000001388 0.000000507 4 8 -0.000000139 0.000001037 0.000000522 5 7 0.000000451 -0.000001591 0.000002995 6 7 0.000000169 0.000000014 -0.000001543 7 7 0.000000082 0.000000439 0.000003792 8 7 0.000000253 -0.000000719 0.000005129 9 7 -0.000000261 0.000002307 -0.000000976 10 6 0.000000119 0.000000301 0.000000267 11 6 0.000000128 -0.000000802 -0.000001350 12 6 0.000000114 -0.000001022 0.000001467 13 6 -0.000000258 0.000000445 0.000000024 14 6 -0.000000114 0.000000925 -0.000002865 15 6 0.000000385 -0.000001231 -0.000001507 16 6 -0.000000208 -0.000000738 0.000000217 17 6 -0.000000554 0.000001812 0.000000433 18 6 -0.000000133 -0.000001276 -0.000001718 19 6 0.000000588 -0.000000406 0.000000443 20 6 -0.000000385 0.000002272 0.000000798 21 6 0.000000074 -0.000001431 0.000003579 22 6 0.000000781 -0.000002826 -0.000001941 23 6 -0.000000586 0.000001175 -0.000000087 24 6 0.000000232 -0.000000376 -0.000001339 25 6 -0.000000920 0.000000385 0.000005168 26 6 0.000000549 -0.000001345 -0.000001533 27 6 -0.000000199 0.000001239 -0.000001565 28 6 0.000000192 -0.000000788 -0.000001171 29 6 -0.000000489 0.000001724 -0.000000745 30 6 -0.000000034 0.000001096 -0.000001519 31 6 -0.000000635 0.000001336 -0.000000498 32 1 0.000000375 -0.000001181 -0.000001963 33 1 0.000000244 -0.000001384 0.000001389 34 1 0.000000496 -0.000002322 0.000000921 35 1 -0.000000271 0.000001941 -0.000002295 36 1 -0.000000138 0.000001563 -0.000002444 37 1 -0.000000091 0.000000775 -0.000003744 38 1 -0.000000448 0.000001507 0.000001803 39 1 -0.000000451 0.000002759 0.000000899 40 1 0.000000184 -0.000001319 -0.000000190 41 1 -0.000000772 0.000003369 0.000000887 42 1 0.000000488 -0.000002725 0.000003410 43 1 0.000000829 -0.000003610 -0.000002162 44 1 -0.000000323 0.000001097 0.000005867 45 1 0.000000536 -0.000002452 -0.000002204 46 1 -0.000000230 0.000001727 -0.000000669 47 1 0.000000331 -0.000001293 -0.000001780 48 1 -0.000000623 0.000002977 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000001611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000113 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 21 22 24 DE= -7.19D-11 DEPred=-3.16D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.62D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00082 0.00266 0.00281 0.00367 0.00533 Eigenvalues --- 0.00621 0.00996 0.01272 0.01419 0.01506 Eigenvalues --- 0.01802 0.01886 0.01962 0.02062 0.02074 Eigenvalues --- 0.02135 0.02142 0.02164 0.02175 0.02182 Eigenvalues --- 0.02185 0.02203 0.02211 0.02219 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02292 0.02462 Eigenvalues --- 0.02501 0.02522 0.02915 0.03916 0.04389 Eigenvalues --- 0.04855 0.04925 0.05526 0.05612 0.05645 Eigenvalues --- 0.05698 0.05928 0.06378 0.06524 0.06935 Eigenvalues --- 0.07237 0.08140 0.08793 0.09346 0.12443 Eigenvalues --- 0.14766 0.14958 0.15615 0.15958 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16023 0.16095 0.16148 0.16933 0.17339 Eigenvalues --- 0.17845 0.18866 0.19974 0.22023 0.22131 Eigenvalues --- 0.22684 0.22793 0.23418 0.23838 0.24191 Eigenvalues --- 0.24255 0.24643 0.24807 0.24933 0.25022 Eigenvalues --- 0.25063 0.25581 0.25932 0.26472 0.27158 Eigenvalues --- 0.27755 0.28508 0.29274 0.30397 0.31042 Eigenvalues --- 0.32116 0.33003 0.34059 0.34456 0.34495 Eigenvalues --- 0.34524 0.34621 0.34820 0.35091 0.35381 Eigenvalues --- 0.35402 0.35416 0.35454 0.35511 0.35552 Eigenvalues --- 0.35611 0.35668 0.35782 0.36018 0.36063 Eigenvalues --- 0.36609 0.41436 0.41745 0.42456 0.42660 Eigenvalues --- 0.42940 0.44350 0.45182 0.45553 0.46443 Eigenvalues --- 0.46756 0.47304 0.47595 0.47621 0.48027 Eigenvalues --- 0.48803 0.49069 0.49974 0.50492 0.52256 Eigenvalues --- 0.53391 0.54486 0.56308 0.57087 0.62504 Eigenvalues --- 0.64213 0.66970 1.26801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.12446856D-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: 0.31566 0.68434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 0.00000 -0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 -0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 0.00000 -0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 0.00000 2.64777 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 -0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 -0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 0.00000 1.92499 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96923 -0.00000 0.00000 -0.00000 -0.00000 1.96923 A17 1.85544 0.00000 -0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 -0.00000 0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 -0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.02983 0.00000 -0.00000 0.00000 0.00000 2.02983 A30 1.92430 0.00000 -0.00000 0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 -0.00000 -0.00000 1.93075 A32 1.92027 -0.00000 -0.00000 0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 0.00000 1.89143 A36 1.98252 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1.92711 A55 2.14396 -0.00000 -0.00000 0.00000 -0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 -0.00000 -0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 -0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 -0.00000 0.00000 2.08504 A62 2.12910 0.00000 -0.00000 0.00000 -0.00000 2.12910 A63 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 -0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 -0.00000 0.00000 -0.00000 2.00230 A67 2.12290 -0.00000 -0.00000 0.00000 -0.00000 2.12290 A68 2.15797 0.00000 0.00000 -0.00000 0.00000 2.15797 A69 2.10939 -0.00000 -0.00000 0.00000 -0.00000 2.10939 A70 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 -0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.560089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702391 2.570454 2 9 0 -3.564993 -1.114156 1.737632 3 9 0 -6.999106 -1.095543 -1.435126 4 8 0 -0.862146 0.280399 -1.255510 5 7 0 -2.126929 2.034443 0.725070 6 7 0 1.548475 -1.023543 0.234882 7 7 0 -1.823582 2.734426 -0.388051 8 7 0 -3.505475 3.733561 0.729327 9 7 0 8.645241 0.941917 -1.674407 10 6 0 -1.552603 -0.212124 -0.136563 11 6 0 -0.885709 -1.564388 0.263633 12 6 0 -1.427495 0.802193 1.023161 13 6 0 -3.028602 -0.454409 -0.474304 14 6 0 -0.803201 -2.516056 -0.930998 15 6 0 0.477797 -1.384765 0.873801 16 6 0 -3.962324 -0.889760 0.466356 17 6 0 -3.505773 -0.248699 -1.770252 18 6 0 2.649112 -0.969177 1.059423 19 6 0 -5.297606 -1.112364 0.175637 20 6 0 -4.837420 -0.458848 -2.113361 21 6 0 -3.131483 2.640547 1.374639 22 6 0 2.401408 -1.305586 2.367199 23 6 0 -5.712474 -0.887601 -1.128182 24 6 0 3.944247 -0.567408 0.492924 25 6 0 -2.680122 3.741448 -0.342079 26 6 0 5.121801 -0.587476 1.254845 27 6 0 4.012592 -0.151065 -0.844328 28 6 0 6.331125 -0.200144 0.703354 29 6 0 5.217097 0.237916 -1.407367 30 6 0 6.385639 0.216292 -0.634561 31 6 0 7.631326 0.616249 -1.208066 32 1 0 -1.529131 -2.009816 1.028744 33 1 0 -0.369351 1.031712 1.173143 34 1 0 -1.842789 0.403439 1.948678 35 1 0 -0.146172 -2.103359 -1.697958 36 1 0 -1.793770 -2.677190 -1.363979 37 1 0 -0.405035 -3.482882 -0.612493 38 1 0 -1.058667 1.234915 -1.317617 39 1 0 -2.798063 0.078632 -2.523538 40 1 0 -5.985817 -1.448896 0.941747 41 1 0 -5.195633 -0.296156 -3.123566 42 1 0 -3.545565 2.261313 2.298616 43 1 0 3.084232 -1.338242 3.204174 44 1 0 -2.700285 4.504338 -1.108296 45 1 0 5.100801 -0.913973 2.289292 46 1 0 3.102726 -0.136504 -1.433704 47 1 0 7.236244 -0.220249 1.300838 48 1 0 5.259447 0.559845 -2.442489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743882 4.675455 0.000000 4 O 4.600782 4.267208 6.291880 0.000000 5 N 5.063974 3.606520 6.180726 2.932412 0.000000 6 N 2.560063 5.330480 8.709492 3.119716 4.806262 7 N 5.921098 4.728914 6.523119 2.774724 1.349457 8 N 7.144582 4.951827 6.341180 4.780282 2.188015 9 N 9.346243 12.843647 15.778279 9.539575 11.090120 10 C 3.853440 2.894129 5.668430 1.404048 2.473727 11 C 2.831028 3.090946 6.362328 2.389893 3.834728 12 C 3.661534 2.958337 6.378669 2.405042 1.447931 13 C 5.010276 2.369735 4.135110 2.417386 2.906182 14 C 3.915792 4.088325 6.376617 2.815838 5.020146 15 C 1.747397 4.142896 7.830637 3.016983 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462162 17 C 6.250056 3.613554 3.610101 2.744753 3.652476 18 C 2.535535 6.252686 9.966285 4.387401 5.651910 19 C 6.530854 2.332763 2.343063 4.864286 4.500829 20 C 7.395904 4.108364 2.353352 4.133425 4.649727 21 C 5.945917 3.797037 6.067261 4.199746 1.341055 22 C 1.710911 6.002578 10.142557 5.127393 5.861589 23 C 7.490145 3.588300 1.338984 4.990602 4.982872 24 C 3.976184 7.631311 11.124445 5.184324 6.609289 25 C 7.062668 5.355847 6.576082 4.014754 2.087749 26 C 4.699994 8.716126 12.426200 6.546962 7.726526 27 C 4.971360 8.063117 11.067907 4.911039 6.703221 28 C 6.074221 9.991912 13.530333 7.470691 8.748287 29 C 6.288586 9.425721 12.288795 6.081288 7.855541 30 C 6.761533 10.315642 13.472684 7.274619 8.810113 31 C 8.186047 11.705938 14.731983 8.500242 10.048474 32 H 2.768397 2.334408 6.068540 3.302691 4.099464 33 H 3.268006 3.890441 7.435182 2.589531 2.072516 34 H 3.397299 2.305129 6.347022 3.353151 2.058671 35 H 4.379786 4.946730 6.931629 2.527980 5.188051 36 H 4.785264 3.898756 5.440790 3.102745 5.164747 37 H 3.825506 4.595572 7.061011 3.845089 5.932527 38 H 5.197568 4.597211 6.382293 0.976513 2.439877 39 H 6.458076 4.490935 4.495785 2.323011 3.850853 40 H 6.934182 2.570190 2.607899 5.836986 5.203039 41 H 8.351361 5.192241 2.596606 4.754067 5.446158 42 H 5.850927 3.421823 6.093952 4.874071 2.130738 43 H 2.446362 6.812720 11.102059 6.171117 6.684098 44 H 7.997402 6.357240 7.067202 4.608913 3.128953 45 H 4.430976 8.685643 12.661438 7.039097 7.961158 46 H 4.901271 7.447929 10.147254 3.990711 6.059918 47 H 6.773857 10.846962 14.522287 8.507026 9.648013 48 H 7.112381 9.906888 12.410770 6.241868 8.171073 6 7 8 9 10 6 N 0.000000 7 N 5.087351 0.000000 8 N 6.958227 2.252902 0.000000 9 N 7.607399 10.698788 12.696894 0.000000 10 C 3.226926 2.969652 4.486859 10.377514 0.000000 11 C 2.493710 4.447932 5.928602 10.043733 1.559975 12 C 3.579259 2.425269 3.605171 10.428635 1.545785 13 C 4.666528 3.410012 4.383518 11.818146 1.533409 14 C 3.019478 5.376201 7.008330 10.088771 2.549674 15 C 1.298094 4.884296 6.487264 8.866451 2.553125 16 C 5.517280 4.294060 4.653274 12.918538 2.574774 17 C 5.492392 3.693140 4.701733 12.209583 2.546597 18 C 1.376308 5.984718 7.752654 6.861463 4.433724 19 C 6.846913 5.213865 5.196278 14.214279 3.864318 20 C 6.827355 4.717724 5.237485 13.562337 3.841697 21 C 6.051991 2.196928 1.323246 12.283047 3.593650 22 C 2.313832 6.462480 7.935169 7.769897 4.806109 23 C 7.389032 5.365664 5.447598 14.484111 4.329446 24 C 2.452421 6.704183 8.605381 5.392099 5.544171 25 C 6.396801 1.322826 1.352472 11.742075 4.116342 26 C 3.741542 7.872260 9.663199 4.830548 6.828218 27 C 2.828036 6.526498 8.607441 4.831675 5.610352 28 C 4.875572 8.735108 10.594027 3.509015 7.928352 29 C 4.212725 7.539412 9.636818 3.509858 6.902631 30 C 5.068656 8.590290 10.586100 2.591064 7.965376 31 C 6.463134 9.723908 11.726017 1.162565 9.283257 32 H 3.327853 4.960024 6.081280 10.933325 2.142472 33 H 2.963522 2.729717 4.163201 9.454072 2.159292 34 H 4.058823 3.300632 3.916766 11.109252 2.193480 35 H 2.788135 5.285236 7.158650 9.303935 2.827149 36 H 4.057278 5.498992 6.957701 11.052930 2.764284 37 H 3.253090 6.381032 7.968078 10.129858 3.498754 38 H 3.782601 1.922946 4.052170 9.714884 1.932041 39 H 5.264604 3.544455 4.943690 11.507193 2.708018 40 H 7.579323 6.049194 5.749355 15.054173 4.727129 41 H 7.569098 5.295110 5.825808 13.971495 4.711785 42 H 6.403009 3.226026 2.152160 12.889588 4.002485 43 H 3.357720 7.319655 8.675961 7.741092 5.824852 44 H 7.100250 2.102367 2.149252 11.905137 4.950399 45 H 4.105074 8.272005 9.904598 5.631899 7.116540 46 H 2.446777 5.796908 7.957665 5.651584 4.833258 47 H 5.842283 9.677960 11.460531 3.491129 8.905617 48 H 4.842184 7.688877 9.846662 3.492783 7.233067 11 12 13 14 15 11 C 0.000000 12 C 2.543840 0.000000 13 C 2.523607 2.526854 0.000000 14 C 1.529583 3.901187 3.067795 0.000000 15 C 1.504566 2.904348 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818049 4.486170 17 C 3.568258 3.636863 1.396242 3.626176 4.914316 18 C 3.671854 4.444974 5.903705 4.274701 2.218507 19 C 4.435866 4.400180 2.450247 4.836804 5.823824 20 C 4.742188 4.801623 2.440974 4.680279 6.167009 21 C 4.894825 2.531136 3.606650 6.109616 5.429629 22 C 3.911152 4.572710 6.187378 4.755298 2.436552 23 C 5.068812 5.083770 2.796137 5.176071 6.524919 24 C 4.937106 5.568893 7.040519 5.325697 3.581817 25 C 5.633712 3.474503 4.212380 6.559423 6.142384 26 C 6.166606 6.699115 8.332870 6.603255 4.727328 27 C 5.217126 5.830160 7.057432 5.365869 4.119315 28 C 7.357799 7.829633 9.436950 7.676794 5.974431 29 C 6.579117 7.097639 8.327152 6.637415 5.504342 30 C 7.539898 8.008520 9.439462 7.696299 6.304057 31 C 8.914087 9.331409 10.738658 9.001630 7.714350 32 H 1.094437 2.813851 2.631892 2.150312 2.107714 33 H 2.798851 1.093089 3.463272 4.147565 2.578105 34 H 2.761834 1.089980 2.830706 4.230453 3.120602 35 H 2.164542 4.181927 3.539035 1.090978 2.742200 36 H 2.170720 4.235411 2.693898 1.093007 3.440646 37 H 2.163161 4.699219 4.009220 1.093039 2.718559 38 H 3.219684 2.408843 2.728669 3.779487 3.745098 39 H 3.758315 3.870538 2.129939 3.639789 4.941124 40 H 5.146288 5.084519 3.426270 5.612978 6.464290 41 H 5.626453 5.709691 3.426319 5.387836 7.025085 42 H 5.084484 2.870894 3.915543 6.385470 5.613504 43 H 4.945539 5.449217 7.188818 5.796467 3.496614 44 H 6.481073 4.457463 5.009881 7.274359 6.979287 45 H 6.353317 6.867822 8.598596 6.913334 4.857718 46 H 4.563707 5.238344 6.214072 4.601223 3.711198 47 H 8.297507 8.728280 10.419838 8.653583 6.871322 48 H 7.042613 7.535560 8.578707 6.964300 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638458 6.812397 0.000000 19 C 1.384575 2.782637 7.996993 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738761 4.286977 6.822370 4.496002 4.968160 22 C 6.654563 7.289054 1.372883 8.007191 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913184 7.792711 1.469597 9.263341 9.160905 25 C 4.872956 4.317714 7.249478 5.538840 5.043200 26 C 9.123290 9.148826 2.509597 10.488290 10.514154 27 C 8.115593 7.575796 2.480454 9.415105 8.945831 28 C 10.319246 10.143257 3.778283 11.676388 11.521164 29 C 9.436327 8.743966 3.759877 10.718589 10.103327 30 C 10.464975 9.967249 4.270428 11.786431 11.340182 31 C 11.810354 11.184774 5.698907 13.117165 12.547710 32 H 2.737012 3.852665 4.305994 3.966688 4.819036 33 H 4.135343 4.487781 3.623203 5.466240 5.743390 34 H 2.891724 4.125681 4.780379 4.168584 5.119719 35 H 4.551933 3.838217 4.086946 5.570431 4.988466 36 H 3.353753 2.998931 5.341290 4.134727 3.840107 37 H 4.532384 4.627626 4.294395 5.493428 5.571662 38 H 4.015971 2.897295 4.925034 5.070319 4.216755 39 H 3.351529 1.084177 6.603576 3.866747 2.148513 40 H 2.152476 3.866009 8.649045 1.083426 3.410674 41 H 3.841999 2.165488 8.915737 3.400197 1.084112 42 H 3.668804 4.780944 7.095469 4.354122 5.341695 43 H 7.573027 8.328277 2.219346 8.915059 9.581341 44 H 5.759215 4.866041 7.954522 6.319961 5.496428 45 H 9.244670 9.539162 2.743430 10.612906 10.879281 46 H 7.354764 6.618014 2.667357 8.608592 7.975698 47 H 11.249557 11.172437 4.654134 12.615837 12.549385 48 H 9.777720 8.828065 4.627650 11.004647 10.153462 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037206 8.844630 0.000000 24 C 7.818845 2.537354 9.797079 0.000000 25 C 2.088739 7.657330 5.589383 7.946429 0.000000 26 C 8.862909 3.025483 11.097315 1.402697 9.064202 27 C 7.984654 3.773955 9.757046 1.402233 7.758630 28 C 9.902580 4.408294 12.201451 2.424119 9.890989 29 C 9.122005 4.955588 10.990916 2.424830 8.704921 30 C 10.024445 5.215436 12.158395 2.801036 9.731408 31 C 11.251942 6.620273 13.428512 4.229535 10.809383 32 H 4.930826 4.211477 4.838600 5.685552 6.023369 33 H 3.202862 3.816521 6.126077 4.650484 3.870173 34 H 2.644788 4.594468 5.109629 6.045788 4.134127 35 H 6.391992 4.863343 5.725943 4.887804 6.513147 36 H 6.129260 5.779490 4.314449 6.389374 6.559636 37 H 6.991322 4.636304 5.930457 5.351467 7.578925 38 H 3.677038 5.657219 5.118484 5.617434 3.140621 39 H 4.676575 7.271167 3.372597 7.414523 4.264844 40 H 5.005813 8.508702 2.162030 9.979210 6.286136 41 H 5.754892 9.427751 2.144409 9.833106 5.510600 42 H 1.081211 6.934981 5.133623 8.207282 3.148502 43 H 7.603491 1.080668 9.816029 2.946979 8.462089 44 H 3.134424 8.477120 6.176299 8.510953 1.081432 45 H 9.013418 2.728764 11.340491 2.164409 9.441389 46 H 7.379983 4.038003 8.852414 2.146097 7.047800 47 H 10.755434 5.068601 13.191467 3.407417 10.804099 48 H 9.450264 5.897569 11.144754 3.408387 8.807445 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137918 8.072448 7.516550 8.388428 33 H 5.725486 4.966948 6.828949 6.204639 7.040070 34 H 7.068863 6.511055 8.290236 7.818723 8.626423 35 H 6.226434 4.672842 7.165466 5.859237 7.012570 36 H 7.684417 6.353360 8.742056 7.592890 8.706722 37 H 6.512776 5.538067 7.608133 6.788559 7.732893 38 H 6.938072 5.278504 7.794405 6.355098 7.544657 39 H 8.800234 7.018370 9.686724 8.094072 9.376970 40 H 11.145369 10.239268 12.382378 11.570175 12.582151 41 H 11.211815 9.487222 12.145810 10.566717 11.856796 42 H 9.183043 8.533663 10.303041 9.726906 10.555305 43 H 2.918084 4.319909 4.253432 5.319746 5.296390 44 H 9.627878 8.173443 10.343142 8.998708 10.058120 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084726 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157530 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357846 3.258348 0.000000 34 H 9.988452 2.601626 1.779664 0.000000 35 H 8.253831 3.058795 4.256959 4.739251 0.000000 36 H 9.985163 2.498108 4.714013 4.523978 1.776346 37 H 9.041056 2.475313 4.855031 4.871368 1.774353 38 H 8.712676 4.031751 2.592360 3.460474 3.481577 39 H 10.525761 4.311671 4.524650 4.584622 3.532024 40 H 13.939624 4.492689 6.144238 4.648628 6.441880 41 H 13.001250 5.798409 6.596813 6.120348 5.549360 42 H 11.829030 4.890922 3.587053 2.544327 6.824869 43 H 6.630532 5.144573 4.654998 5.374501 5.920457 44 H 11.039446 6.955051 4.764174 5.186305 7.108646 45 H 4.580027 6.837094 5.912194 7.075665 6.696531 46 H 4.596277 5.570193 4.496187 6.015827 3.807057 47 H 2.674027 8.950329 7.709007 9.123460 8.187731 48 H 2.674470 8.045956 6.706625 8.351561 6.071878 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814773 0.000000 39 H 3.154004 4.697133 2.411791 0.000000 40 H 4.939467 6.139861 6.048502 4.950082 0.000000 41 H 4.509783 6.277781 4.766563 2.499768 4.298834 42 H 6.393137 7.164723 4.507249 5.345654 4.643444 43 H 6.815843 5.598341 6.650665 8.331603 9.348616 44 H 7.243031 8.325243 3.664403 4.647509 7.101999 45 H 7.999402 6.733045 7.454298 9.302723 11.181017 46 H 5.516849 4.917014 4.383087 6.004443 9.485081 47 H 9.730312 8.526123 8.819261 10.742556 13.283879 48 H 7.835142 7.195755 6.452877 8.072274 11.914028 41 42 43 44 45 41 H 0.000000 42 H 6.217992 0.000000 43 H 10.472937 7.598095 0.000000 44 H 5.773458 4.165658 9.284061 0.000000 45 H 11.648918 9.210982 2.254676 10.087549 0.000000 46 H 8.470176 7.992466 4.791079 7.437623 4.296215 47 H 13.195934 11.108606 4.702319 11.263226 2.453245 48 H 10.512150 10.144029 6.341853 8.983119 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758338 0.0625085 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502004751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000001 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1637 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000002933 -0.000001972 2 9 0.000000456 -0.000002134 -0.000000388 3 9 -0.000000176 0.000001395 0.000000474 4 8 -0.000000203 0.000001162 0.000000498 5 7 0.000000033 -0.000001129 0.000003096 6 7 0.000000194 -0.000000133 -0.000001525 7 7 0.000000056 0.000000356 0.000003413 8 7 0.000000057 -0.000001066 0.000005178 9 7 -0.000000347 0.000002219 -0.000000859 10 6 0.000000071 0.000000158 0.000000256 11 6 0.000000092 -0.000000476 -0.000001370 12 6 0.000000183 -0.000001186 0.000001309 13 6 -0.000000186 0.000000442 0.000000144 14 6 -0.000000107 0.000000956 -0.000002769 15 6 0.000000300 -0.000001032 -0.000001479 16 6 -0.000000072 -0.000000743 0.000000111 17 6 -0.000000496 0.000001869 0.000000505 18 6 0.000000053 -0.000001330 -0.000001730 19 6 0.000000299 -0.000000393 0.000000192 20 6 -0.000000478 0.000002238 0.000000768 21 6 0.000000147 -0.000001498 0.000003785 22 6 0.000000661 -0.000002582 -0.000001851 23 6 -0.000000338 0.000001124 0.000000166 24 6 0.000000190 -0.000000405 -0.000001379 25 6 -0.000000405 0.000000375 0.000005232 26 6 0.000000406 -0.000001323 -0.000001623 27 6 -0.000000247 0.000001128 -0.000001216 28 6 0.000000160 -0.000000687 -0.000001287 29 6 -0.000000398 0.000001727 -0.000000830 30 6 -0.000000086 0.000000997 -0.000001304 31 6 -0.000000398 0.000001505 -0.000000788 32 1 0.000000328 -0.000001218 -0.000001899 33 1 0.000000253 -0.000001372 0.000001392 34 1 0.000000453 -0.000002337 0.000000955 35 1 -0.000000309 0.000001920 -0.000002257 36 1 -0.000000185 0.000001531 -0.000002488 37 1 -0.000000068 0.000000719 -0.000003752 38 1 -0.000000347 0.000001577 0.000001803 39 1 -0.000000505 0.000002759 0.000000879 40 1 0.000000237 -0.000001308 -0.000000198 41 1 -0.000000737 0.000003377 0.000000912 42 1 0.000000476 -0.000002727 0.000003406 43 1 0.000000787 -0.000003559 -0.000002150 44 1 -0.000000345 0.000001117 0.000005837 45 1 0.000000553 -0.000002452 -0.000002179 46 1 -0.000000274 0.000001696 -0.000000728 47 1 0.000000332 -0.000001271 -0.000001788 48 1 -0.000000593 0.000002943 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005837 RMS 0.000001600 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 0.000000056 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 21 22 25 DE= 4.55D-13 DEPred=-2.56D-11 R=-1.78D-02 Trust test=-1.78D-02 RLast= 1.18D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00074 0.00195 0.00272 0.00378 0.00532 Eigenvalues --- 0.00604 0.00997 0.01298 0.01431 0.01507 Eigenvalues --- 0.01803 0.01888 0.01961 0.02063 0.02073 Eigenvalues --- 0.02135 0.02142 0.02163 0.02175 0.02183 Eigenvalues --- 0.02184 0.02204 0.02212 0.02219 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02293 0.02469 Eigenvalues --- 0.02502 0.02522 0.02915 0.03913 0.04200 Eigenvalues --- 0.04834 0.04930 0.05525 0.05615 0.05684 Eigenvalues --- 0.05708 0.05941 0.06415 0.06514 0.06982 Eigenvalues --- 0.07218 0.08149 0.08757 0.09365 0.12460 Eigenvalues --- 0.14842 0.15041 0.15709 0.15959 0.15999 Eigenvalues --- 0.16001 0.16001 0.16004 0.16008 0.16009 Eigenvalues --- 0.16026 0.16095 0.16175 0.16967 0.17295 Eigenvalues --- 0.17833 0.18862 0.20107 0.22020 0.22230 Eigenvalues --- 0.22733 0.22860 0.23452 0.23843 0.24244 Eigenvalues --- 0.24315 0.24641 0.24817 0.24946 0.25024 Eigenvalues --- 0.25072 0.25554 0.25923 0.26563 0.27242 Eigenvalues --- 0.27779 0.28615 0.29238 0.30374 0.30928 Eigenvalues --- 0.32142 0.33029 0.34102 0.34457 0.34498 Eigenvalues --- 0.34526 0.34614 0.34816 0.35079 0.35387 Eigenvalues --- 0.35402 0.35416 0.35456 0.35513 0.35551 Eigenvalues --- 0.35614 0.35659 0.35792 0.36019 0.36151 Eigenvalues --- 0.36692 0.41431 0.41729 0.42464 0.42706 Eigenvalues --- 0.42954 0.44577 0.45217 0.45557 0.46425 Eigenvalues --- 0.46759 0.47407 0.47599 0.47626 0.48215 Eigenvalues --- 0.48821 0.49128 0.50057 0.50661 0.52155 Eigenvalues --- 0.53393 0.54613 0.56350 0.57208 0.62648 Eigenvalues --- 0.64387 0.67148 1.26873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.81863541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78458 0.21542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 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-0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 -0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 -0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 -0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.936720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702368 2.570457 2 9 0 -3.564993 -1.114170 1.737626 3 9 0 -6.999102 -1.095548 -1.435138 4 8 0 -0.862145 0.280410 -1.255502 5 7 0 -2.126940 2.034442 0.725081 6 7 0 1.548478 -1.023542 0.234880 7 7 0 -1.823589 2.734432 -0.388035 8 7 0 -3.505493 3.733554 0.729339 9 7 0 8.645251 0.941887 -1.674418 10 6 0 -1.552603 -0.212119 -0.136559 11 6 0 -0.885706 -1.564383 0.263632 12 6 0 -1.427503 0.802193 1.023169 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803196 -2.516048 -0.931001 15 6 0 0.477800 -1.384757 0.873801 16 6 0 -3.962324 -0.889766 0.466351 17 6 0 -3.505771 -0.248691 -1.770253 18 6 0 2.649114 -0.969169 1.059422 19 6 0 -5.297605 -1.112373 0.175629 20 6 0 -4.837417 -0.458842 -2.113366 21 6 0 -3.131500 2.640538 1.374647 22 6 0 2.401408 -1.305564 2.367201 23 6 0 -5.712471 -0.887603 -1.128190 24 6 0 3.944250 -0.567407 0.492921 25 6 0 -2.680134 3.741451 -0.342062 26 6 0 5.121801 -0.587460 1.254848 27 6 0 4.012600 -0.151087 -0.844338 28 6 0 6.331127 -0.200136 0.703355 29 6 0 5.217107 0.237885 -1.407379 30 6 0 6.385646 0.216276 -0.634568 31 6 0 7.631334 0.616225 -1.208075 32 1 0 -1.529127 -2.009815 1.028742 33 1 0 -0.369360 1.031715 1.173156 34 1 0 -1.842799 0.403433 1.948683 35 1 0 -0.146168 -2.103346 -1.697960 36 1 0 -1.793765 -2.677183 -1.363982 37 1 0 -0.405028 -3.482874 -0.612500 38 1 0 -1.058667 1.234926 -1.317604 39 1 0 -2.798060 0.078646 -2.523535 40 1 0 -5.985816 -1.448912 0.941735 41 1 0 -5.195629 -0.296145 -3.123570 42 1 0 -3.545587 2.261297 2.298619 43 1 0 3.084231 -1.338212 3.204178 44 1 0 -2.700295 4.504344 -1.108275 45 1 0 5.100798 -0.913938 2.289300 46 1 0 3.102736 -0.136538 -1.433718 47 1 0 7.236244 -0.220229 1.300843 48 1 0 5.259461 0.559796 -2.442506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743883 4.675455 0.000000 4 O 4.600773 4.267208 6.291881 0.000000 5 N 5.063958 3.606522 6.180723 2.932412 0.000000 6 N 2.560063 5.330483 8.709492 3.119717 4.806273 7 N 5.921081 4.728917 6.523121 2.774725 1.349457 8 N 7.144567 4.951829 6.341174 4.780281 2.188015 9 N 9.346243 12.843655 15.778281 9.539581 11.090147 10 C 3.853433 2.894128 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661520 2.958337 6.378668 2.405042 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915799 4.088320 6.376615 2.815840 5.020146 15 C 1.747397 4.142896 7.830638 3.016980 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462162 17 C 6.250054 3.613555 3.610100 2.744755 3.652474 18 C 2.535535 6.252688 9.966286 4.387397 5.651915 19 C 6.530853 2.332763 2.343063 4.864287 4.500829 20 C 7.395902 4.108364 2.353352 4.133426 4.649724 21 C 5.945904 3.797038 6.067254 4.199745 1.341055 22 C 1.710911 6.002578 10.142557 5.127384 5.861581 23 C 7.490144 3.588300 1.338984 4.990604 4.982870 24 C 3.976185 7.631316 11.124446 5.184324 6.609301 25 C 7.062651 5.355850 6.576082 4.014755 2.087749 26 C 4.699993 8.716128 12.426200 6.546958 7.726530 27 C 4.971361 8.063125 11.067909 4.911047 6.703250 28 C 6.074221 9.991916 13.530333 7.470690 8.748297 29 C 6.288587 9.425730 12.288798 6.081297 7.855573 30 C 6.761533 10.315649 13.472685 7.274623 8.810135 31 C 8.186047 11.705946 14.731985 8.500247 10.048500 32 H 2.768399 2.334405 6.068543 3.302691 4.099463 33 H 3.267987 3.890440 7.435181 2.589532 2.072516 34 H 3.397287 2.305129 6.347019 3.353151 2.058671 35 H 4.379792 4.946725 6.931625 2.527981 5.188051 36 H 4.785270 3.898748 5.440787 3.102748 5.164746 37 H 3.825518 4.595566 7.061010 3.845090 5.932526 38 H 5.197554 4.597212 6.382295 0.976513 2.439876 39 H 6.458073 4.490935 4.495786 2.323012 3.850850 40 H 6.934182 2.570190 2.607899 5.836986 5.203039 41 H 8.351360 5.192241 2.596606 4.754069 5.446155 42 H 5.850916 3.421822 6.093941 4.874070 2.130738 43 H 2.446362 6.812719 11.102059 6.171107 6.684086 44 H 7.997384 6.357244 7.067204 4.608914 3.128953 45 H 4.430976 8.685642 12.661437 7.039090 7.961151 46 H 4.901272 7.447940 10.147258 3.990726 6.059957 47 H 6.773857 10.846964 14.522288 8.507023 9.648018 48 H 7.112382 9.906899 12.410774 6.241882 8.171114 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958238 2.252903 0.000000 9 N 7.607399 10.698813 12.696930 0.000000 10 C 3.226930 2.969653 4.486858 10.377522 0.000000 11 C 2.493710 4.447933 5.928601 10.043733 1.559975 12 C 3.579270 2.425268 3.605171 10.428656 1.545784 13 C 4.666531 3.410014 4.383516 11.818152 1.533410 14 C 3.019474 5.376202 7.008328 10.088762 2.549674 15 C 1.298094 4.884295 6.487265 8.866451 2.553124 16 C 5.517283 4.294063 4.653273 12.918544 2.574773 17 C 5.492393 3.693141 4.701727 12.209586 2.546597 18 C 1.376308 5.984719 7.752660 6.861463 4.433725 19 C 6.846915 5.213867 5.196275 14.214284 3.864318 20 C 6.827356 4.717725 5.237478 13.562339 3.841697 21 C 6.052003 2.196928 1.323246 12.283080 3.593649 22 C 2.313833 6.462468 7.935161 7.769897 4.806105 23 C 7.389033 5.365666 5.447592 14.484114 4.329446 24 C 2.452421 6.704192 8.605396 5.392099 5.544175 25 C 6.396809 1.322826 1.352472 11.742106 4.116342 26 C 3.741543 7.872260 9.663205 4.830548 6.828218 27 C 2.828036 6.526525 8.607474 4.831675 5.610362 28 C 4.875572 8.735114 10.594040 3.509015 7.928355 29 C 4.212725 7.539443 9.636857 3.509858 6.902642 30 C 5.068657 8.590310 10.586128 2.591064 7.965383 31 C 6.463134 9.723931 11.726049 1.162565 9.283265 32 H 3.327853 4.960024 6.081279 10.933324 2.142472 33 H 2.963535 2.729715 4.163201 9.454097 2.159292 34 H 4.058834 3.300632 3.916766 11.109274 2.193480 35 H 2.788131 5.285238 7.158649 9.303927 2.827149 36 H 4.057274 5.498994 6.957698 11.052922 2.764284 37 H 3.253083 6.381033 7.968076 10.129843 3.498754 38 H 3.782603 1.922947 4.052169 9.714896 1.932041 39 H 5.264605 3.544454 4.943683 11.507196 2.708018 40 H 7.579325 6.049197 5.749354 15.054178 4.727129 41 H 7.569099 5.295111 5.825799 13.971496 4.711786 42 H 6.403022 3.226026 2.152159 12.889623 4.002483 43 H 3.357720 7.319639 8.675950 7.741091 5.824847 44 H 7.100258 2.102367 2.149252 11.905168 4.950399 45 H 4.105074 8.271993 9.904591 5.631900 7.116537 46 H 2.446776 5.796948 7.957709 5.651584 4.833272 47 H 5.842283 9.677959 11.460538 3.491130 8.905618 48 H 4.842184 7.688920 9.846713 3.492782 7.233081 11 12 13 14 15 11 C 0.000000 12 C 2.543840 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901187 3.067794 0.000000 15 C 1.504566 2.904349 3.870114 2.485574 0.000000 16 C 3.156229 3.098078 1.395066 3.818045 4.486171 17 C 3.568260 3.636862 1.396242 3.626177 4.914316 18 C 3.671854 4.444980 5.903706 4.274700 2.218507 19 C 4.435866 4.400179 2.450247 4.836800 5.823824 20 C 4.742189 4.801622 2.440974 4.680280 6.167010 21 C 4.894824 2.531136 3.606646 6.109614 5.429630 22 C 3.911152 4.572704 6.187376 4.755302 2.436552 23 C 5.068812 5.083769 2.796137 5.176069 6.524920 24 C 4.937106 5.568905 7.040522 5.325693 3.581817 25 C 5.633712 3.474503 4.212380 6.559423 6.142383 26 C 6.166606 6.699119 8.332870 6.603255 4.727328 27 C 5.217126 5.830184 7.057438 5.365859 4.119315 28 C 7.357799 7.829642 9.436951 7.676792 5.974431 29 C 6.579117 7.097665 8.327160 6.637404 5.504342 30 C 7.539898 8.008538 9.439467 7.696292 6.304057 31 C 8.914087 9.331429 10.738664 9.001622 7.714350 32 H 1.094437 2.813849 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578106 34 H 2.761834 1.089980 2.830705 4.230452 3.120605 35 H 2.164542 4.181928 3.539032 1.090978 2.742200 36 H 2.170719 4.235410 2.693896 1.093007 3.440646 37 H 2.163160 4.699219 4.009219 1.093039 2.718560 38 H 3.219683 2.408842 2.728671 3.779488 3.745094 39 H 3.758317 3.870537 2.129939 3.639792 4.941124 40 H 5.146287 5.084518 3.426270 5.612973 6.464291 41 H 5.626456 5.709690 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915538 6.385467 5.613507 43 H 4.945539 5.449209 7.188815 5.796472 3.496613 44 H 6.481074 4.457463 5.009882 7.274360 6.979285 45 H 6.353317 6.867817 8.598594 6.913338 4.857718 46 H 4.563706 5.238376 6.214082 4.601206 3.711198 47 H 8.297507 8.728285 10.419838 8.653584 6.871322 48 H 7.042613 7.535592 8.578717 6.964285 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638459 6.812397 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738759 4.286971 6.822378 4.495998 4.968152 22 C 6.654562 7.289052 1.372883 8.007191 8.555291 23 C 2.367610 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792712 1.469597 9.263344 9.160906 25 C 4.872957 4.317712 7.249481 5.538841 5.043198 26 C 9.123291 9.148825 2.509597 10.488292 10.514154 27 C 8.115599 7.575800 2.480454 9.415111 8.945834 28 C 10.319249 10.143257 3.778283 11.676390 11.521164 29 C 9.436334 8.743971 3.759877 10.718594 10.103331 30 C 10.464981 9.967252 4.270428 11.786436 11.340184 31 C 11.810361 11.184777 5.698907 13.117170 12.547712 32 H 2.737013 3.852668 4.305993 3.966690 4.819039 33 H 4.135342 4.487780 3.623210 5.466239 5.743389 34 H 2.891723 4.125679 4.780387 4.168582 5.119716 35 H 4.551929 3.838216 4.086944 5.570427 4.988464 36 H 3.353747 2.998932 5.341289 4.134721 3.840108 37 H 4.532380 4.627627 4.294393 5.493425 5.571664 38 H 4.015973 2.897298 4.925030 5.070321 4.216757 39 H 3.351530 1.084177 6.603575 3.866747 2.148513 40 H 2.152476 3.866009 8.649047 1.083426 3.410674 41 H 3.841999 2.165488 8.915737 3.400197 1.084112 42 H 3.668798 4.780936 7.095480 4.354114 5.341685 43 H 7.573026 8.328274 2.219346 8.915059 9.581339 44 H 5.759218 4.866041 7.954522 6.319964 5.496427 45 H 9.244669 9.539159 2.743430 10.612905 10.879279 46 H 7.354773 6.618022 2.667357 8.608599 7.975703 47 H 11.249559 11.172436 4.654134 12.615839 12.549384 48 H 9.777729 8.828073 4.627650 11.004654 10.153467 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037200 8.844630 0.000000 24 C 7.818861 2.537354 9.797080 0.000000 25 C 2.088739 7.657319 5.589383 7.946440 0.000000 26 C 8.862917 3.025482 11.097315 1.402697 9.064203 27 C 7.984687 3.773956 9.757050 1.402233 7.758660 28 C 9.902594 4.408294 12.201452 2.424119 9.890997 29 C 9.122041 4.955588 10.990920 2.424830 8.704957 30 C 10.024472 5.215436 12.158397 2.801036 9.731432 31 C 11.251973 6.620272 13.428515 4.229535 10.809412 32 H 4.930824 4.211478 4.838603 5.685552 6.023369 33 H 3.202862 3.816513 6.126076 4.650499 3.870172 34 H 2.644788 4.594466 5.109627 6.045801 4.134127 35 H 6.391991 4.863346 5.725940 4.887801 6.513147 36 H 6.129256 5.779493 4.314446 6.389371 6.559636 37 H 6.991320 4.636311 5.930456 5.351460 7.578925 38 H 3.677037 5.657208 5.118486 5.617436 3.140621 39 H 4.676569 7.271163 3.372597 7.414523 4.264841 40 H 5.005810 8.508703 2.162031 9.979213 6.286138 41 H 5.754884 9.427749 2.144409 9.833106 5.510597 42 H 1.081211 6.934980 5.133613 8.207300 3.148502 43 H 7.603482 1.080668 9.816028 2.946979 8.462073 44 H 3.134424 8.477107 6.176301 8.510962 1.081432 45 H 9.013413 2.728763 11.340490 2.164409 9.441378 46 H 7.380025 4.038004 8.852419 2.146097 7.047843 47 H 10.755442 5.068601 13.191467 3.407417 10.804100 48 H 9.450310 5.897569 11.144760 3.408387 8.807494 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137918 8.072448 7.516549 8.388427 33 H 5.725491 4.966978 6.828960 6.204670 7.040092 34 H 7.068870 6.511079 8.290247 7.818748 8.626442 35 H 6.226435 4.672830 7.165465 5.859225 7.012563 36 H 7.684417 6.353350 8.742055 7.592880 8.706716 37 H 6.512776 5.538049 7.608129 6.788540 7.732881 38 H 6.938068 5.278518 7.794404 6.355115 7.544665 39 H 8.800232 7.018374 9.686723 8.094076 9.376972 40 H 11.145371 10.239273 12.382381 11.570181 12.582156 41 H 11.211814 9.487224 12.145809 10.566719 11.856796 42 H 9.183054 8.533696 10.303058 9.726943 10.555334 43 H 2.918083 4.319909 4.253431 5.319746 5.296390 44 H 9.627876 8.173473 10.343148 8.998743 10.058143 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357870 3.258346 0.000000 34 H 9.988473 2.601624 1.779664 0.000000 35 H 8.253824 3.058795 4.256962 4.739252 0.000000 36 H 9.985156 2.498108 4.714013 4.523975 1.776346 37 H 9.041042 2.475313 4.855033 4.871368 1.774353 38 H 8.712686 4.031751 2.592359 3.460473 3.481578 39 H 10.525764 4.311674 4.524649 4.584621 3.532025 40 H 13.939629 4.492689 6.144237 4.648625 6.441875 41 H 13.001251 5.798413 6.596813 6.120345 5.549360 42 H 11.829063 4.890920 3.587055 2.544327 6.824867 43 H 6.630532 5.144574 4.654985 5.374497 5.920461 44 H 11.039474 6.955051 4.764173 5.186305 7.108647 45 H 4.580027 6.837094 5.912188 7.075664 6.696536 46 H 4.596277 5.570192 4.496227 6.015856 3.807038 47 H 2.674027 8.950329 7.709012 9.123468 8.187732 48 H 2.674470 8.045955 6.706664 8.351591 6.071861 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939460 6.139856 6.048504 4.950083 0.000000 41 H 4.509786 6.277784 4.766565 2.499769 4.298834 42 H 6.393130 7.164721 4.507248 5.345647 4.643437 43 H 6.815847 5.598350 6.650650 8.331599 9.348617 44 H 7.243032 8.325244 3.664404 4.647507 7.102003 45 H 7.999407 6.733052 7.454286 9.302719 11.181017 46 H 5.516835 4.916988 4.383112 6.004449 9.485087 47 H 9.730312 8.526123 8.819256 10.742554 13.283880 48 H 7.835129 7.195730 6.452901 8.072281 11.914035 41 42 43 44 45 41 H 0.000000 42 H 6.217981 0.000000 43 H 10.472935 7.598091 0.000000 44 H 5.773456 4.165658 9.284043 0.000000 45 H 11.648916 9.210981 2.254674 10.087535 0.000000 46 H 8.470179 7.992507 4.791080 7.437666 4.296216 47 H 13.195933 11.108618 4.702317 11.263225 2.453245 48 H 10.512154 10.144074 6.341853 8.983170 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500699447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1275 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2577 203. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002895 -0.000002011 2 9 0.000000394 -0.000002127 -0.000000404 3 9 -0.000000213 0.000001393 0.000000478 4 8 -0.000000387 0.000001266 0.000000555 5 7 0.000000221 -0.000001138 0.000002940 6 7 0.000000247 -0.000000243 -0.000001537 7 7 -0.000000151 0.000000317 0.000003695 8 7 0.000000047 -0.000000799 0.000005101 9 7 -0.000000335 0.000002215 -0.000000843 10 6 0.000000068 0.000000188 0.000000221 11 6 0.000000123 -0.000000490 -0.000001402 12 6 0.000000138 -0.000001076 0.000001401 13 6 -0.000000147 0.000000430 0.000000111 14 6 -0.000000103 0.000000984 -0.000002697 15 6 0.000000135 -0.000001011 -0.000001462 16 6 0.000000039 -0.000000730 0.000000070 17 6 -0.000000395 0.000001871 0.000000639 18 6 0.000000131 -0.000001121 -0.000001622 19 6 0.000000313 -0.000000396 0.000000266 20 6 -0.000000406 0.000002250 0.000000707 21 6 0.000000257 -0.000001674 0.000003746 22 6 0.000000670 -0.000002678 -0.000001944 23 6 -0.000000400 0.000001108 0.000000138 24 6 0.000000150 -0.000000425 -0.000001438 25 6 -0.000000361 0.000000305 0.000005091 26 6 0.000000305 -0.000001332 -0.000001676 27 6 -0.000000198 0.000001089 -0.000001062 28 6 0.000000213 -0.000000694 -0.000001326 29 6 -0.000000483 0.000001758 -0.000000873 30 6 -0.000000193 0.000000940 -0.000001189 31 6 -0.000000262 0.000001571 -0.000000885 32 1 0.000000332 -0.000001237 -0.000001894 33 1 0.000000213 -0.000001383 0.000001372 34 1 0.000000469 -0.000002314 0.000000944 35 1 -0.000000308 0.000001919 -0.000002268 36 1 -0.000000199 0.000001510 -0.000002523 37 1 -0.000000049 0.000000683 -0.000003761 38 1 -0.000000316 0.000001466 0.000001747 39 1 -0.000000528 0.000002762 0.000000857 40 1 0.000000202 -0.000001304 -0.000000215 41 1 -0.000000729 0.000003367 0.000000930 42 1 0.000000446 -0.000002781 0.000003499 43 1 0.000000771 -0.000003602 -0.000002151 44 1 -0.000000366 0.000001132 0.000005846 45 1 0.000000562 -0.000002476 -0.000002162 46 1 -0.000000289 0.000001719 -0.000000724 47 1 0.000000335 -0.000001278 -0.000001820 48 1 -0.000000558 0.000002960 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005846 RMS 0.000001600 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 0.000000044 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 21 22 26 DE= 3.18D-11 DEPred=-5.94D-12 R=-5.36D+00 Trust test=-5.36D+00 RLast= 3.79D-05 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00071 0.00253 0.00273 0.00368 0.00536 Eigenvalues --- 0.00607 0.00998 0.01293 0.01437 0.01506 Eigenvalues --- 0.01803 0.01892 0.01962 0.02064 0.02074 Eigenvalues --- 0.02135 0.02142 0.02163 0.02176 0.02183 Eigenvalues --- 0.02185 0.02204 0.02211 0.02219 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02293 0.02468 Eigenvalues --- 0.02503 0.02523 0.02916 0.03914 0.04300 Eigenvalues --- 0.04848 0.04927 0.05525 0.05613 0.05684 Eigenvalues --- 0.05725 0.05934 0.06453 0.06531 0.06973 Eigenvalues --- 0.07238 0.08178 0.08674 0.09364 0.12433 Eigenvalues --- 0.14714 0.14936 0.15706 0.15959 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16029 0.16091 0.16158 0.16974 0.17306 Eigenvalues --- 0.17820 0.18862 0.19990 0.22006 0.22166 Eigenvalues --- 0.22678 0.22806 0.23447 0.23853 0.24229 Eigenvalues --- 0.24251 0.24647 0.24818 0.24944 0.25021 Eigenvalues --- 0.25091 0.25535 0.25898 0.26544 0.27198 Eigenvalues --- 0.27770 0.28597 0.29292 0.30264 0.31104 Eigenvalues --- 0.32151 0.32969 0.33979 0.34456 0.34501 Eigenvalues --- 0.34529 0.34591 0.34810 0.35075 0.35385 Eigenvalues --- 0.35400 0.35417 0.35458 0.35515 0.35544 Eigenvalues --- 0.35614 0.35686 0.35781 0.36005 0.36191 Eigenvalues --- 0.36523 0.41344 0.41737 0.42466 0.42700 Eigenvalues --- 0.43002 0.44361 0.45211 0.45578 0.46399 Eigenvalues --- 0.46755 0.47371 0.47608 0.47625 0.48281 Eigenvalues --- 0.48793 0.49105 0.49810 0.50032 0.52263 Eigenvalues --- 0.53400 0.54347 0.56337 0.57081 0.62213 Eigenvalues --- 0.64602 0.67365 1.27019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.23516954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.10778801D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 0.00000 0.00000 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0.01068 D103 0.00380 0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00001 0.00001 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00001 -0.00001 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.532357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702358 2.570469 2 9 0 -3.564993 -1.114154 1.737636 3 9 0 -6.999103 -1.095559 -1.435126 4 8 0 -0.862145 0.280393 -1.255508 5 7 0 -2.126935 2.034447 0.725058 6 7 0 1.548476 -1.023543 0.234887 7 7 0 -1.823581 2.734425 -0.388064 8 7 0 -3.505482 3.733564 0.729298 9 7 0 8.645242 0.941914 -1.674409 10 6 0 -1.552603 -0.212125 -0.136560 11 6 0 -0.885707 -1.564385 0.263644 12 6 0 -1.427502 0.802200 1.023158 13 6 0 -3.028602 -0.454415 -0.474302 14 6 0 -0.803198 -2.516059 -0.930982 15 6 0 0.477798 -1.384755 0.873812 16 6 0 -3.962324 -0.889763 0.466359 17 6 0 -3.505772 -0.248710 -1.770252 18 6 0 2.649113 -0.969169 1.059427 19 6 0 -5.297605 -1.112371 0.175639 20 6 0 -4.837418 -0.458863 -2.113361 21 6 0 -3.131494 2.640552 1.374617 22 6 0 2.401410 -1.305559 2.367208 23 6 0 -5.712472 -0.887613 -1.128181 24 6 0 3.944249 -0.567407 0.492925 25 6 0 -2.680123 3.741447 -0.342103 26 6 0 5.121817 -0.587555 1.254822 27 6 0 4.012579 -0.150989 -0.844305 28 6 0 6.331141 -0.200223 0.703330 29 6 0 5.217084 0.237990 -1.407344 30 6 0 6.385640 0.216290 -0.634562 31 6 0 7.631327 0.616246 -1.208068 32 1 0 -1.529129 -2.009810 1.028758 33 1 0 -0.369358 1.031721 1.173144 34 1 0 -1.842798 0.403450 1.948676 35 1 0 -0.146170 -2.103364 -1.697944 36 1 0 -1.793767 -2.677198 -1.363961 37 1 0 -0.405030 -3.482883 -0.612472 38 1 0 -1.058663 1.234909 -1.317618 39 1 0 -2.798061 0.078619 -2.523537 40 1 0 -5.985817 -1.448902 0.941750 41 1 0 -5.195630 -0.296175 -3.123567 42 1 0 -3.545583 2.261323 2.298593 43 1 0 3.084233 -1.338197 3.204185 44 1 0 -2.700281 4.504333 -1.108323 45 1 0 5.100828 -0.914119 2.289247 46 1 0 3.102702 -0.136369 -1.433663 47 1 0 7.236272 -0.220391 1.300795 48 1 0 5.259424 0.559979 -2.442448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600776 4.267208 6.291881 0.000000 5 N 5.063965 3.606524 6.180725 2.932412 0.000000 6 N 2.560063 5.330482 8.709492 3.119715 4.806269 7 N 5.921086 4.728920 6.523125 2.774724 1.349457 8 N 7.144574 4.951834 6.341179 4.780280 2.188015 9 N 9.346241 12.843649 15.778280 9.539576 11.090125 10 C 3.853436 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834729 12 C 3.661527 2.958338 6.378668 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906183 14 C 3.915797 4.088322 6.376616 2.815837 5.020145 15 C 1.747397 4.142895 7.830638 3.016980 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462164 17 C 6.250055 3.613555 3.610101 2.744754 3.652474 18 C 2.535535 6.252688 9.966286 4.387399 5.651916 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133426 4.649724 21 C 5.945912 3.797042 6.067256 4.199744 1.341055 22 C 1.710911 6.002580 10.142559 5.127388 5.861588 23 C 7.490146 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631314 11.124445 5.184323 6.609297 25 C 7.062657 5.355854 6.576087 4.014753 2.087749 26 C 4.699993 8.716139 12.426206 6.546976 7.726574 27 C 4.971359 8.063108 11.067901 4.911020 6.703183 28 C 6.074220 9.991924 13.530338 7.470704 8.748330 29 C 6.288585 9.425714 12.288790 6.081273 7.855509 30 C 6.761531 10.315644 13.472684 7.274619 8.810119 31 C 8.186046 11.705941 14.731984 8.500243 10.048480 32 H 2.768399 2.334407 6.068542 3.302691 4.099466 33 H 3.267994 3.890440 7.435182 2.589533 2.072515 34 H 3.397295 2.305129 6.347018 3.353151 2.058671 35 H 4.379791 4.946726 6.931626 2.527977 5.188049 36 H 4.785269 3.898750 5.440788 3.102745 5.164746 37 H 3.825515 4.595569 7.061011 3.845087 5.932527 38 H 5.197557 4.597213 6.382298 0.976513 2.439876 39 H 6.458074 4.490934 4.495786 2.323011 3.850850 40 H 6.934183 2.570190 2.607900 5.836986 5.203041 41 H 8.351361 5.192241 2.596606 4.754069 5.446155 42 H 5.850926 3.421826 6.093941 4.874070 2.130738 43 H 2.446363 6.812722 11.102061 6.171110 6.684092 44 H 7.997390 6.357249 7.067211 4.608912 3.128953 45 H 4.430974 8.685663 12.661446 7.039119 7.961237 46 H 4.901270 7.447910 10.147243 3.990670 6.059838 47 H 6.773856 10.846980 14.522297 8.507046 9.648078 48 H 7.112380 9.906875 12.410761 6.241843 8.171013 6 7 8 9 10 6 N 0.000000 7 N 5.087353 0.000000 8 N 6.958233 2.252902 0.000000 9 N 7.607400 10.698787 12.696898 0.000000 10 C 3.226928 2.969653 4.486859 10.377516 0.000000 11 C 2.493709 4.447933 5.928602 10.043734 1.559975 12 C 3.579267 2.425268 3.605171 10.428641 1.545785 13 C 4.666529 3.410017 4.383518 11.818148 1.533410 14 C 3.019474 5.376201 7.008328 10.088770 2.549673 15 C 1.298094 4.884294 6.487264 8.866451 2.553124 16 C 5.517281 4.294066 4.653278 12.918539 2.574773 17 C 5.492392 3.693143 4.701729 12.209583 2.546597 18 C 1.376308 5.984717 7.752660 6.861463 4.433726 19 C 6.846914 5.213871 5.196281 14.214281 3.864318 20 C 6.827356 4.717728 5.237481 13.562337 3.841697 21 C 6.051999 2.196928 1.323246 12.283055 3.593649 22 C 2.313833 6.462472 7.935168 7.769894 4.806108 23 C 7.389032 5.365670 5.447597 14.484112 4.329446 24 C 2.452421 6.704185 8.605389 5.392099 5.544173 25 C 6.396803 1.322826 1.352472 11.742075 4.116342 26 C 3.741539 7.872304 9.663257 4.830549 6.828233 27 C 2.828040 6.526449 8.607394 4.831675 5.610338 28 C 4.875570 8.735147 10.594080 3.509015 7.928366 29 C 4.212728 7.539369 9.636776 3.509858 6.902620 30 C 5.068657 8.590290 10.586106 2.591064 7.965379 31 C 6.463135 9.723908 11.726022 1.162565 9.283260 32 H 3.327853 4.960026 6.081283 10.933326 2.142473 33 H 2.963532 2.729714 4.163200 9.454080 2.159293 34 H 4.058833 3.300632 3.916767 11.109261 2.193480 35 H 2.788131 5.285234 7.158646 9.303935 2.827148 36 H 4.057275 5.498994 6.957699 11.052930 2.764283 37 H 3.253084 6.381032 7.968078 10.129855 3.498754 38 H 3.782599 1.922946 4.052168 9.714881 1.932041 39 H 5.264604 3.544456 4.943684 11.507193 2.708018 40 H 7.579324 6.049201 5.749361 15.054175 4.727129 41 H 7.569099 5.295114 5.825802 13.971496 4.711786 42 H 6.403020 3.226026 2.152159 12.889601 4.002484 43 H 3.357720 7.319641 8.675954 7.741086 5.824849 44 H 7.100251 2.102367 2.149252 11.905132 4.950400 45 H 4.105066 8.272080 9.904695 5.631901 7.116564 46 H 2.446785 5.796810 7.957568 5.651584 4.833228 47 H 5.842280 9.678022 11.460613 3.491130 8.905638 48 H 4.842190 7.688801 9.846583 3.492782 7.233048 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901187 3.067794 0.000000 15 C 1.504566 2.904349 3.870114 2.485574 0.000000 16 C 3.156229 3.098078 1.395066 3.818047 4.486170 17 C 3.568259 3.636861 1.396242 3.626176 4.914316 18 C 3.671853 4.444980 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836802 5.823824 20 C 4.742189 4.801621 2.440974 4.680279 6.167010 21 C 4.894826 2.531137 3.606648 6.109615 5.429631 22 C 3.911152 4.572710 6.187378 4.755300 2.436552 23 C 5.068812 5.083768 2.796136 5.176070 6.524919 24 C 4.937105 5.568902 7.040521 5.325693 3.581816 25 C 5.633712 3.474503 4.212383 6.559422 6.142382 26 C 6.166601 6.699153 8.332881 6.603231 4.727325 27 C 5.217130 5.830134 7.057421 5.365890 4.119317 28 C 7.357796 7.829667 9.436960 7.676775 5.974429 29 C 6.579120 7.097619 8.327144 6.637432 5.504344 30 C 7.539899 8.008528 9.439464 7.696297 6.304057 31 C 8.914088 9.331416 10.738660 9.001629 7.714351 32 H 1.094437 2.813852 2.631893 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578106 34 H 2.761835 1.089980 2.830704 4.230454 3.120606 35 H 2.164542 4.181927 3.539032 1.090978 2.742200 36 H 2.170719 4.235410 2.693896 1.093007 3.440646 37 H 2.163160 4.699220 4.009219 1.093039 2.718560 38 H 3.219683 2.408841 2.728673 3.779486 3.745092 39 H 3.758316 3.870537 2.129939 3.639790 4.941123 40 H 5.146288 5.084518 3.426270 5.612975 6.464290 41 H 5.626455 5.709690 3.426319 5.387836 7.025086 42 H 5.084486 2.870896 3.915539 6.385469 5.613509 43 H 4.945540 5.449214 7.188817 5.796472 3.496614 44 H 6.481073 4.457462 5.009886 7.274358 6.979283 45 H 6.353307 6.867883 8.598614 6.913292 4.857711 46 H 4.563715 5.238285 6.214050 4.601268 3.711203 47 H 8.297503 8.728330 10.419854 8.653554 6.871319 48 H 7.042620 7.535520 8.578692 6.964332 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638459 6.812397 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738762 4.286971 6.822379 4.496001 4.968153 22 C 6.654564 7.289054 1.372883 8.007193 8.555293 23 C 2.367610 2.385367 8.643401 1.386571 1.385686 24 C 7.913186 7.792711 1.469596 9.263343 9.160905 25 C 4.872962 4.317715 7.249479 5.538847 5.043202 26 C 9.123301 9.148834 2.509596 10.488299 10.514161 27 C 8.115584 7.575786 2.480454 9.415098 8.945823 28 C 10.319256 10.143265 3.778282 11.676396 11.521171 29 C 9.436320 8.743958 3.759877 10.718583 10.103321 30 C 10.464977 9.967249 4.270427 11.786433 11.340182 31 C 11.810357 11.184775 5.698906 13.117167 12.547710 32 H 2.737013 3.852667 4.305993 3.966689 4.819038 33 H 4.135342 4.487781 3.623211 5.466239 5.743390 34 H 2.891722 4.125678 4.780389 4.168581 5.119715 35 H 4.551930 3.838215 4.086943 5.570428 4.988463 36 H 3.353749 2.998931 5.341288 4.134723 3.840108 37 H 4.532382 4.627626 4.294391 5.493427 5.571663 38 H 4.015975 2.897300 4.925029 5.070323 4.216760 39 H 3.351529 1.084177 6.603575 3.866747 2.148513 40 H 2.152476 3.866010 8.649046 1.083426 3.410674 41 H 3.841999 2.165488 8.915737 3.400197 1.084112 42 H 3.668801 4.780936 7.095482 4.354116 5.341684 43 H 7.573028 8.328276 2.219346 8.915061 9.581341 44 H 5.759223 4.866044 7.954520 6.319970 5.496433 45 H 9.244687 9.539175 2.743427 10.612919 10.879290 46 H 7.354746 6.617994 2.667358 8.608578 7.975682 47 H 11.249573 11.172450 4.654133 12.615851 12.549396 48 H 9.777706 8.828051 4.627650 11.004636 10.153451 21 22 23 24 25 21 C 0.000000 22 C 6.868046 0.000000 23 C 5.037202 8.844631 0.000000 24 C 7.818856 2.537353 9.797079 0.000000 25 C 2.088739 7.657324 5.589388 7.946432 0.000000 26 C 8.862965 3.025483 11.097322 1.402697 9.064253 27 C 7.984616 3.773952 9.757039 1.402233 7.758577 28 C 9.902631 4.408293 12.201457 2.424119 9.891035 29 C 9.121971 4.955584 10.990910 2.424829 8.704873 30 C 10.024455 5.215433 12.158396 2.801036 9.731409 31 C 11.251951 6.620270 13.428513 4.229534 10.809384 32 H 4.930828 4.211479 4.838602 5.685552 6.023372 33 H 3.202862 3.816520 6.126076 4.650495 3.870171 34 H 2.644789 4.594473 5.109626 6.045799 4.134127 35 H 6.391990 4.863344 5.725941 4.887800 6.513143 36 H 6.129257 5.779492 4.314447 6.389371 6.559636 37 H 6.991322 4.636307 5.930457 5.351460 7.578924 38 H 3.677036 5.657210 5.118489 5.617431 3.140620 39 H 4.676568 7.271165 3.372597 7.414522 4.264842 40 H 5.005814 8.508704 2.162031 9.979212 6.286144 41 H 5.754884 9.427751 2.144409 9.833106 5.510600 42 H 1.081211 6.934989 5.133614 8.207297 3.148502 43 H 7.603488 1.080668 9.816030 2.946977 8.462077 44 H 3.134424 8.477111 6.176307 8.510952 1.081432 45 H 9.013510 2.728765 11.340501 2.164408 9.441477 46 H 7.379901 4.038000 8.852400 2.146097 7.047697 47 H 10.755511 5.068601 13.191477 3.407417 10.804173 48 H 9.450199 5.897565 11.144744 3.408386 8.807359 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137923 8.072444 7.516554 8.388428 33 H 5.725532 4.966918 6.828990 6.204616 7.040080 34 H 7.068902 6.511036 8.290271 7.818708 8.626433 35 H 6.226410 4.672864 7.165447 5.859256 7.012569 36 H 7.684395 6.353379 8.742038 7.592907 8.706721 37 H 6.512737 5.538098 7.608101 6.788585 7.732889 38 H 6.938094 5.278469 7.794424 6.355069 7.544654 39 H 8.800241 7.018359 9.686731 8.094062 9.376969 40 H 11.145378 10.239262 12.382386 11.570170 12.582153 41 H 11.211820 9.487214 12.145815 10.566711 11.856796 42 H 9.183103 8.533632 10.303094 9.726879 10.555319 43 H 2.918086 4.319903 4.253430 5.319739 5.296385 44 H 9.627927 8.173384 10.343187 8.998653 10.058117 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357855 3.258348 0.000000 34 H 9.988462 2.601628 1.779663 0.000000 35 H 8.253831 3.058795 4.256961 4.739251 0.000000 36 H 9.985163 2.498107 4.714013 4.523976 1.776346 37 H 9.041053 2.475313 4.855033 4.871370 1.774353 38 H 8.712673 4.031752 2.592358 3.460473 3.481574 39 H 10.525761 4.311673 4.524650 4.584620 3.532022 40 H 13.939626 4.492689 6.144237 4.648625 6.441877 41 H 13.001250 5.798412 6.596813 6.120344 5.549359 42 H 11.829044 4.890925 3.587055 2.544329 6.824867 43 H 6.630527 5.144576 4.654990 5.374503 5.920460 44 H 11.039443 6.955054 4.764171 5.186305 7.108642 45 H 4.580028 6.837082 5.912268 7.075727 6.696490 46 H 4.596278 5.570203 4.496118 6.015779 3.807110 47 H 2.674027 8.950323 7.709065 9.123510 8.187702 48 H 2.674470 8.045964 6.706580 8.351528 6.071913 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814772 0.000000 39 H 3.154006 4.697133 2.411795 0.000000 40 H 4.939463 6.139859 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766568 2.499769 4.298834 42 H 6.393133 7.164724 4.507248 5.345645 4.643439 43 H 6.815846 5.598348 6.650652 8.331600 9.348619 44 H 7.243031 8.325242 3.664402 4.647508 7.102010 45 H 7.999363 6.732978 7.454336 9.302735 11.181030 46 H 5.516890 4.917082 4.383016 6.004420 9.485067 47 H 9.730284 8.526074 8.819293 10.742568 13.283892 48 H 7.835174 7.195803 6.452828 8.072258 11.914018 41 42 43 44 45 41 H 0.000000 42 H 6.217980 0.000000 43 H 10.472937 7.598099 0.000000 44 H 5.773461 4.165658 9.284045 0.000000 45 H 11.648926 9.211077 2.254685 10.087636 0.000000 46 H 8.470162 7.992394 4.791071 7.437511 4.296215 47 H 13.195943 11.108686 4.702319 11.263301 2.453247 48 H 10.512140 10.143973 6.341844 8.983023 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502483760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2835 2652. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003063 -0.000001984 2 9 0.000000440 -0.000002142 -0.000000365 3 9 -0.000000110 0.000001402 0.000000498 4 8 -0.000000287 0.000001335 0.000000614 5 7 0.000000168 -0.000001183 0.000003103 6 7 0.000000179 -0.000000171 -0.000001554 7 7 -0.000000151 0.000000316 0.000003472 8 7 -0.000000053 -0.000001100 0.000005164 9 7 -0.000000324 0.000002212 -0.000000853 10 6 0.000000019 0.000000153 0.000000134 11 6 0.000000066 -0.000000403 -0.000001373 12 6 0.000000205 -0.000001235 0.000001421 13 6 -0.000000055 0.000000459 0.000000231 14 6 -0.000000052 0.000000943 -0.000002676 15 6 0.000000271 -0.000001011 -0.000001509 16 6 -0.000000133 -0.000000707 0.000000017 17 6 -0.000000433 0.000001861 0.000000575 18 6 0.000000094 -0.000001311 -0.000001744 19 6 0.000000366 -0.000000400 0.000000217 20 6 -0.000000465 0.000002248 0.000000732 21 6 0.000000166 -0.000001477 0.000003775 22 6 0.000000553 -0.000002528 -0.000001851 23 6 -0.000000452 0.000001091 0.000000193 24 6 0.000000203 -0.000000406 -0.000001373 25 6 -0.000000263 0.000000519 0.000005137 26 6 0.000000351 -0.000001314 -0.000001652 27 6 -0.000000194 0.000001103 -0.000001142 28 6 0.000000219 -0.000000614 -0.000001440 29 6 -0.000000322 0.000001731 -0.000000859 30 6 -0.000000124 0.000000959 -0.000001218 31 6 -0.000000471 0.000001500 -0.000000780 32 1 0.000000328 -0.000001179 -0.000001865 33 1 0.000000261 -0.000001418 0.000001353 34 1 0.000000459 -0.000002329 0.000000944 35 1 -0.000000312 0.000001915 -0.000002263 36 1 -0.000000198 0.000001510 -0.000002521 37 1 -0.000000061 0.000000688 -0.000003755 38 1 -0.000000386 0.000001479 0.000001756 39 1 -0.000000532 0.000002784 0.000000830 40 1 0.000000213 -0.000001299 -0.000000241 41 1 -0.000000721 0.000003376 0.000000921 42 1 0.000000526 -0.000002762 0.000003386 43 1 0.000000764 -0.000003557 -0.000002118 44 1 -0.000000359 0.000001141 0.000005839 45 1 0.000000560 -0.000002454 -0.000002163 46 1 -0.000000318 0.000001677 -0.000000731 47 1 0.000000303 -0.000001259 -0.000001815 48 1 -0.000000570 0.000002922 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005839 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000058 Search for a local minimum. Step number 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 22 27 DE= -1.68D-11 DEPred=-1.53D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.77D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00083 0.00159 0.00270 0.00377 0.00534 Eigenvalues --- 0.00594 0.00996 0.01286 0.01440 0.01510 Eigenvalues --- 0.01804 0.01890 0.01962 0.02064 0.02073 Eigenvalues --- 0.02135 0.02142 0.02164 0.02175 0.02183 Eigenvalues --- 0.02185 0.02204 0.02212 0.02222 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02293 0.02471 Eigenvalues --- 0.02505 0.02523 0.02919 0.03906 0.04298 Eigenvalues --- 0.04840 0.04934 0.05526 0.05615 0.05695 Eigenvalues --- 0.05754 0.05925 0.06476 0.06548 0.06999 Eigenvalues --- 0.07246 0.08163 0.08657 0.09365 0.12435 Eigenvalues --- 0.14820 0.15035 0.15747 0.15960 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16029 0.16090 0.16152 0.16995 0.17324 Eigenvalues --- 0.17821 0.18863 0.20057 0.22003 0.22272 Eigenvalues --- 0.22728 0.22925 0.23464 0.23849 0.24229 Eigenvalues --- 0.24348 0.24647 0.24810 0.24950 0.25022 Eigenvalues --- 0.25099 0.25526 0.25892 0.26655 0.27243 Eigenvalues --- 0.27813 0.28651 0.29291 0.30313 0.31026 Eigenvalues --- 0.32214 0.33004 0.34028 0.34458 0.34508 Eigenvalues --- 0.34531 0.34588 0.34809 0.35062 0.35384 Eigenvalues --- 0.35402 0.35418 0.35457 0.35507 0.35545 Eigenvalues --- 0.35610 0.35634 0.35781 0.36013 0.36154 Eigenvalues --- 0.36505 0.41357 0.41743 0.42465 0.42772 Eigenvalues --- 0.42981 0.44689 0.45236 0.45584 0.46377 Eigenvalues --- 0.46754 0.47398 0.47594 0.47628 0.48266 Eigenvalues --- 0.48838 0.49219 0.49781 0.50093 0.52197 Eigenvalues --- 0.53403 0.54445 0.56349 0.57085 0.62076 Eigenvalues --- 0.64595 0.67386 1.26866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.49081433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45841 0.54159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 -0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 -0.00000 2.64777 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 -0.00000 0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 -0.00000 0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 0.00000 1.93183 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96923 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 -0.00000 0.00000 -0.00000 1.87325 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 0.00000 1.90619 A27 2.14723 0.00000 -0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 -0.00000 0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 -0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 -0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 0.00000 -0.00000 0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 0.00000 2.19086 A39 2.08241 0.00000 -0.00000 0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 -0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 -0.00000 0.00000 -0.00000 2.00063 A46 2.07673 0.00000 -0.00000 0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12170 0.00000 -0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 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0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.738107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702361 2.570463 2 9 0 -3.564994 -1.114163 1.737630 3 9 0 -6.999102 -1.095553 -1.435135 4 8 0 -0.862145 0.280402 -1.255504 5 7 0 -2.126938 2.034444 0.725072 6 7 0 1.548477 -1.023543 0.234883 7 7 0 -1.823586 2.734429 -0.388047 8 7 0 -3.505488 3.733559 0.729323 9 7 0 8.645247 0.941898 -1.674415 10 6 0 -1.552604 -0.212122 -0.136559 11 6 0 -0.885707 -1.564385 0.263638 12 6 0 -1.427503 0.802196 1.023165 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803196 -2.516053 -0.930993 15 6 0 0.477799 -1.384756 0.873806 16 6 0 -3.962324 -0.889765 0.466354 17 6 0 -3.505771 -0.248700 -1.770253 18 6 0 2.649113 -0.969168 1.059424 19 6 0 -5.297605 -1.112373 0.175632 20 6 0 -4.837417 -0.458851 -2.113365 21 6 0 -3.131497 2.640544 1.374635 22 6 0 2.401408 -1.305559 2.367205 23 6 0 -5.712471 -0.887608 -1.128188 24 6 0 3.944249 -0.567407 0.492923 25 6 0 -2.680129 3.741449 -0.342078 26 6 0 5.121808 -0.587502 1.254836 27 6 0 4.012590 -0.151044 -0.844324 28 6 0 6.331134 -0.200175 0.703344 29 6 0 5.217097 0.237931 -1.407364 30 6 0 6.385643 0.216282 -0.634566 31 6 0 7.631331 0.616233 -1.208073 32 1 0 -1.529128 -2.009813 1.028749 33 1 0 -0.369359 1.031717 1.173151 34 1 0 -1.842799 0.403440 1.948680 35 1 0 -0.146167 -2.103355 -1.697951 36 1 0 -1.793765 -2.677188 -1.363974 37 1 0 -0.405030 -3.482878 -0.612487 38 1 0 -1.058666 1.234918 -1.317611 39 1 0 -2.798060 0.078634 -2.523536 40 1 0 -5.985817 -1.448908 0.941740 41 1 0 -5.195629 -0.296158 -3.123570 42 1 0 -3.545585 2.261308 2.298609 43 1 0 3.084231 -1.338200 3.204182 44 1 0 -2.700288 4.504340 -1.108295 45 1 0 5.100811 -0.914019 2.289277 46 1 0 3.102721 -0.136464 -1.433694 47 1 0 7.236257 -0.220301 1.300821 48 1 0 5.259444 0.559876 -2.442481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600774 4.267208 6.291880 0.000000 5 N 5.063959 3.606523 6.180724 2.932413 0.000000 6 N 2.560063 5.330483 8.709492 3.119716 4.806272 7 N 5.921081 4.728918 6.523122 2.774725 1.349457 8 N 7.144567 4.951832 6.341178 4.780281 2.188015 9 N 9.346242 12.843654 15.778280 9.539579 11.090138 10 C 3.853433 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661521 2.958338 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915799 4.088321 6.376616 2.815839 5.020146 15 C 1.747397 4.142896 7.830638 3.016980 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462163 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252689 9.966286 4.387398 5.651915 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649724 21 C 5.945905 3.797040 6.067256 4.199745 1.341055 22 C 1.710911 6.002579 10.142558 5.127385 5.861582 23 C 7.490145 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631316 11.124445 5.184323 6.609299 25 C 7.062651 5.355852 6.576085 4.014755 2.087749 26 C 4.699993 8.716134 12.426203 6.546966 7.726550 27 C 4.971360 8.063118 11.067905 4.911035 6.703221 28 C 6.074220 9.991920 13.530335 7.470696 8.748312 29 C 6.288586 9.425724 12.288794 6.081287 7.855545 30 C 6.761532 10.315648 13.472684 7.274621 8.810129 31 C 8.186046 11.705945 14.731984 8.500246 10.048492 32 H 2.768399 2.334406 6.068543 3.302691 4.099464 33 H 3.267988 3.890440 7.435182 2.589533 2.072515 34 H 3.397289 2.305129 6.347019 3.353151 2.058671 35 H 4.379791 4.946727 6.931627 2.527981 5.188051 36 H 4.785271 3.898750 5.440788 3.102745 5.164745 37 H 3.825519 4.595567 7.061009 3.845089 5.932527 38 H 5.197554 4.597213 6.382295 0.976513 2.439877 39 H 6.458072 4.490934 4.495786 2.323011 3.850850 40 H 6.934183 2.570190 2.607899 5.836986 5.203040 41 H 8.351361 5.192241 2.596606 4.754069 5.446155 42 H 5.850918 3.421825 6.093943 4.874070 2.130738 43 H 2.446362 6.812721 11.102060 6.171107 6.684086 44 H 7.997384 6.357246 7.067208 4.608914 3.128953 45 H 4.430975 8.685652 12.661441 7.039102 7.961189 46 H 4.901271 7.447928 10.147250 3.990701 6.059905 47 H 6.773856 10.846973 14.522292 8.507033 9.648045 48 H 7.112381 9.906890 12.410768 6.241865 8.171070 6 7 8 9 10 6 N 0.000000 7 N 5.087357 0.000000 8 N 6.958237 2.252903 0.000000 9 N 7.607399 10.698802 12.696917 0.000000 10 C 3.226930 2.969653 4.486859 10.377520 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579269 2.425268 3.605171 10.428650 1.545785 13 C 4.666530 3.410015 4.383518 11.818151 1.533410 14 C 3.019473 5.376202 7.008329 10.088765 2.549673 15 C 1.298094 4.884294 6.487264 8.866451 2.553124 16 C 5.517283 4.294064 4.653276 12.918542 2.574774 17 C 5.492393 3.693142 4.701730 12.209584 2.546597 18 C 1.376308 5.984717 7.752659 6.861463 4.433725 19 C 6.846915 5.213869 5.196279 14.214283 3.864318 20 C 6.827356 4.717726 5.237481 13.562338 3.841697 21 C 6.052002 2.196928 1.323246 12.283070 3.593649 22 C 2.313833 6.462468 7.935162 7.769895 4.806105 23 C 7.389033 5.365667 5.447596 14.484113 4.329446 24 C 2.452421 6.704189 8.605393 5.392099 5.544174 25 C 6.396807 1.322826 1.352472 11.742093 4.116343 26 C 3.741541 7.872280 9.663228 4.830549 6.828225 27 C 2.828038 6.526492 8.607439 4.831675 5.610352 28 C 4.875571 8.735129 10.594058 3.509015 7.928360 29 C 4.212726 7.539411 9.636822 3.509858 6.902632 30 C 5.068657 8.590302 10.586119 2.591064 7.965381 31 C 6.463134 9.723922 11.726038 1.162565 9.283263 32 H 3.327853 4.960025 6.081281 10.933325 2.142472 33 H 2.963535 2.729715 4.163201 9.454090 2.159292 34 H 4.058834 3.300632 3.916767 11.109269 2.193480 35 H 2.788129 5.285238 7.158650 9.303928 2.827149 36 H 4.057273 5.498993 6.957698 11.052924 2.764282 37 H 3.253084 6.381033 7.968077 10.129850 3.498754 38 H 3.782602 1.922947 4.052170 9.714890 1.932041 39 H 5.264604 3.544455 4.943685 11.507193 2.708017 40 H 7.579325 6.049199 5.749358 15.054177 4.727129 41 H 7.569099 5.295113 5.825803 13.971495 4.711786 42 H 6.403021 3.226026 2.152159 12.889614 4.002484 43 H 3.357720 7.319637 8.675948 7.741088 5.824847 44 H 7.100255 2.102367 2.149252 11.905152 4.950400 45 H 4.105071 8.272032 9.904636 5.631901 7.116549 46 H 2.446780 5.796888 7.957647 5.651584 4.833253 47 H 5.842282 9.677988 11.460571 3.491130 8.905627 48 H 4.842187 7.688868 9.846656 3.492782 7.233067 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818047 4.486171 17 C 3.568260 3.636862 1.396242 3.626177 4.914316 18 C 3.671854 4.444980 5.903706 4.274699 2.218507 19 C 4.435866 4.400179 2.450247 4.836802 5.823825 20 C 4.742189 4.801622 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606648 6.109615 5.429631 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176070 6.524920 24 C 4.937105 5.568904 7.040522 5.325692 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142383 26 C 6.166604 6.699134 8.332875 6.603244 4.727327 27 C 5.217128 5.830162 7.057431 5.365872 4.119316 28 C 7.357798 7.829653 9.436956 7.676784 5.974430 29 C 6.579118 7.097645 8.327153 6.637415 5.504343 30 C 7.539899 8.008534 9.439466 7.696294 6.304057 31 C 8.914088 9.331424 10.738662 9.001625 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578105 34 H 2.761834 1.089980 2.830705 4.230453 3.120605 35 H 2.164542 4.181928 3.539034 1.090978 2.742199 36 H 2.170719 4.235409 2.693895 1.093007 3.440645 37 H 2.163160 4.699220 4.009219 1.093038 2.718560 38 H 3.219683 2.408842 2.728671 3.779487 3.745093 39 H 3.758317 3.870537 2.129939 3.639791 4.941123 40 H 5.146288 5.084518 3.426270 5.612975 6.464291 41 H 5.626456 5.709690 3.426319 5.387837 7.025086 42 H 5.084485 2.870895 3.915540 6.385468 5.613507 43 H 4.945540 5.449209 7.188815 5.796473 3.496614 44 H 6.481074 4.457462 5.009884 7.274360 6.979284 45 H 6.353313 6.867846 8.598603 6.913317 4.857715 46 H 4.563710 5.238336 6.214068 4.601233 3.711200 47 H 8.297505 8.728306 10.419846 8.653570 6.871320 48 H 7.042616 7.535561 8.578706 6.964305 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638460 6.812397 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286973 6.822377 4.496000 4.968155 22 C 6.654563 7.289052 1.372883 8.007192 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792711 1.469597 9.263344 9.160905 25 C 4.872960 4.317715 7.249479 5.538844 5.043201 26 C 9.123296 9.148829 2.509596 10.488295 10.514156 27 C 8.115593 7.575793 2.480454 9.415105 8.945828 28 C 10.319253 10.143260 3.778283 11.676393 11.521167 29 C 9.436328 8.743965 3.759877 10.718589 10.103325 30 C 10.464980 9.967250 4.270427 11.786434 11.340182 31 C 11.810359 11.184776 5.698907 13.117169 12.547711 32 H 2.737013 3.852668 4.305993 3.966690 4.819039 33 H 4.135342 4.487781 3.623210 5.466240 5.743389 34 H 2.891723 4.125679 4.780387 4.168582 5.119716 35 H 4.551931 3.838218 4.086941 5.570429 4.988466 36 H 3.353749 2.998930 5.341288 4.134723 3.840107 37 H 4.532380 4.627626 4.294394 5.493425 5.571663 38 H 4.015974 2.897298 4.925029 5.070321 4.216757 39 H 3.351529 1.084177 6.603574 3.866747 2.148513 40 H 2.152476 3.866010 8.649047 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668801 4.780938 7.095480 4.354117 5.341686 43 H 7.573027 8.328274 2.219346 8.915060 9.581339 44 H 5.759220 4.866043 7.954520 6.319967 5.496431 45 H 9.244678 9.539166 2.743429 10.612912 10.879283 46 H 7.354761 6.618009 2.667357 8.608590 7.975693 47 H 11.249566 11.172442 4.654134 12.615845 12.549389 48 H 9.777720 8.828063 4.627650 11.004646 10.153459 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037202 8.844631 0.000000 24 C 7.818859 2.537353 9.797080 0.000000 25 C 2.088739 7.657318 5.589386 7.946437 0.000000 26 C 8.862938 3.025482 11.097318 1.402697 9.064225 27 C 7.984656 3.773954 9.757045 1.402233 7.758624 28 C 9.902610 4.408293 12.201454 2.424119 9.891014 29 C 9.122011 4.955586 10.990916 2.424830 8.704921 30 C 10.024465 5.215434 12.158396 2.801036 9.731422 31 C 11.251964 6.620271 13.428514 4.229534 10.809400 32 H 4.930826 4.211479 4.838603 5.685552 6.023370 33 H 3.202862 3.816513 6.126076 4.650497 3.870171 34 H 2.644788 4.594468 5.109627 6.045800 4.134127 35 H 6.391992 4.863344 5.725942 4.887798 6.513148 36 H 6.129256 5.779493 4.314447 6.389370 6.559636 37 H 6.991321 4.636311 5.930456 5.351461 7.578925 38 H 3.677037 5.657208 5.118486 5.617434 3.140621 39 H 4.676570 7.271162 3.372597 7.414521 4.264843 40 H 5.005813 8.508704 2.162030 9.979213 6.286141 41 H 5.754886 9.427750 2.144408 9.833105 5.510600 42 H 1.081211 6.934982 5.133615 8.207298 3.148502 43 H 7.603481 1.080668 9.816029 2.946978 8.462071 44 H 3.134424 8.477106 6.176304 8.510957 1.081432 45 H 9.013456 2.728764 11.340495 2.164408 9.441421 46 H 7.379970 4.038002 8.852410 2.146097 7.047779 47 H 10.755473 5.068601 13.191472 3.407417 10.804133 48 H 9.450262 5.897567 11.144752 3.408387 8.807436 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137920 8.072446 7.516551 8.388427 33 H 5.725509 4.966952 6.828973 6.204647 7.040087 34 H 7.068885 6.511060 8.290258 7.818731 8.626439 35 H 6.226421 4.672843 7.165454 5.859237 7.012563 36 H 7.684406 6.353361 8.742046 7.592890 8.706717 37 H 6.512760 5.538072 7.608118 6.788561 7.732886 38 H 6.938080 5.278497 7.794413 6.355095 7.544661 39 H 8.800235 7.018366 9.686726 8.094068 9.376969 40 H 11.145375 10.239269 12.382384 11.570177 12.582155 41 H 11.211816 9.487218 12.145811 10.566715 11.856795 42 H 9.183075 8.533668 10.303074 9.726915 10.555327 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627898 8.173434 10.343165 8.998704 10.058132 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357865 3.258346 0.000000 34 H 9.988469 2.601625 1.779663 0.000000 35 H 8.253824 3.058795 4.256962 4.739252 0.000000 36 H 9.985157 2.498108 4.714012 4.523975 1.776346 37 H 9.041048 2.475312 4.855033 4.871368 1.774353 38 H 8.712681 4.031751 2.592359 3.460474 3.481578 39 H 10.525761 4.311673 4.524649 4.584620 3.532025 40 H 13.939628 4.492690 6.144237 4.648626 6.441878 41 H 13.001249 5.798413 6.596813 6.120345 5.549361 42 H 11.829055 4.890922 3.587054 2.544328 6.824868 43 H 6.630529 5.144575 4.654984 5.374497 5.920460 44 H 11.039461 6.955052 4.764172 5.186305 7.108647 45 H 4.580028 6.837089 5.912223 7.075692 6.696513 46 H 4.596278 5.570197 4.496179 6.015822 3.807068 47 H 2.674027 8.950326 7.709036 9.123487 8.187716 48 H 2.674470 8.045959 6.706628 8.351564 6.071883 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154005 4.697134 2.411792 0.000000 40 H 4.939462 6.139856 6.048505 4.950083 0.000000 41 H 4.509785 6.277783 4.766566 2.499769 4.298834 42 H 6.393132 7.164722 4.507248 5.345648 4.643440 43 H 6.815848 5.598352 6.650650 8.331597 9.348619 44 H 7.243031 8.325244 3.664404 4.647509 7.102006 45 H 7.999386 6.733020 7.454309 9.302725 11.181023 46 H 5.516858 4.917031 4.383070 6.004435 9.485079 47 H 9.730298 8.526102 8.819273 10.742559 13.283887 48 H 7.835147 7.195764 6.452870 8.072269 11.914028 41 42 43 44 45 41 H 0.000000 42 H 6.217982 0.000000 43 H 10.472935 7.598091 0.000000 44 H 5.773460 4.165658 9.284040 0.000000 45 H 11.648920 9.211023 2.254679 10.087579 0.000000 46 H 8.470171 7.992457 4.791076 7.437598 4.296215 47 H 13.195937 11.108648 4.702318 11.263258 2.453246 48 H 10.512147 10.144030 6.341849 8.983106 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501137426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2150 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002915 -0.000002033 2 9 0.000000434 -0.000002129 -0.000000390 3 9 -0.000000245 0.000001389 0.000000460 4 8 -0.000000314 0.000001355 0.000000594 5 7 0.000000202 -0.000001053 0.000002902 6 7 0.000000192 -0.000000225 -0.000001468 7 7 -0.000000181 0.000000364 0.000003671 8 7 0.000000073 -0.000000882 0.000005052 9 7 -0.000000347 0.000002197 -0.000000818 10 6 0.000000024 0.000000118 0.000000203 11 6 0.000000130 -0.000000390 -0.000001449 12 6 0.000000178 -0.000001169 0.000001350 13 6 -0.000000089 0.000000432 0.000000234 14 6 -0.000000117 0.000001003 -0.000002613 15 6 0.000000163 -0.000001034 -0.000001510 16 6 0.000000060 -0.000000711 0.000000055 17 6 -0.000000410 0.000001880 0.000000589 18 6 0.000000242 -0.000001155 -0.000001623 19 6 0.000000171 -0.000000395 0.000000101 20 6 -0.000000479 0.000002232 0.000000700 21 6 0.000000223 -0.000001688 0.000003808 22 6 0.000000604 -0.000002641 -0.000001958 23 6 -0.000000275 0.000001098 0.000000285 24 6 0.000000118 -0.000000452 -0.000001464 25 6 -0.000000296 0.000000312 0.000005062 26 6 0.000000300 -0.000001304 -0.000001733 27 6 -0.000000166 0.000001083 -0.000000980 28 6 0.000000208 -0.000000638 -0.000001542 29 6 -0.000000351 0.000001764 -0.000000814 30 6 -0.000000149 0.000000916 -0.000001130 31 6 -0.000000391 0.000001559 -0.000000877 32 1 0.000000301 -0.000001246 -0.000001863 33 1 0.000000226 -0.000001382 0.000001363 34 1 0.000000439 -0.000002326 0.000000981 35 1 -0.000000309 0.000001918 -0.000002277 36 1 -0.000000222 0.000001488 -0.000002549 37 1 -0.000000035 0.000000671 -0.000003777 38 1 -0.000000329 0.000001449 0.000001764 39 1 -0.000000559 0.000002768 0.000000834 40 1 0.000000240 -0.000001297 -0.000000211 41 1 -0.000000702 0.000003376 0.000000945 42 1 0.000000440 -0.000002790 0.000003518 43 1 0.000000768 -0.000003585 -0.000002132 44 1 -0.000000379 0.000001137 0.000005864 45 1 0.000000557 -0.000002482 -0.000002113 46 1 -0.000000313 0.000001720 -0.000000750 47 1 0.000000303 -0.000001281 -0.000001812 48 1 -0.000000567 0.000002942 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 Search for a local minimum. Step number 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 21 22 28 DE= 8.64D-12 DEPred=-1.74D-11 R=-4.97D-01 Trust test=-4.97D-01 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00064 0.00226 0.00276 0.00370 0.00531 Eigenvalues --- 0.00591 0.00995 0.01278 0.01445 0.01508 Eigenvalues --- 0.01804 0.01895 0.01971 0.02064 0.02074 Eigenvalues --- 0.02135 0.02142 0.02165 0.02175 0.02183 Eigenvalues --- 0.02186 0.02205 0.02212 0.02221 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02293 0.02471 Eigenvalues --- 0.02504 0.02523 0.02919 0.03907 0.04249 Eigenvalues --- 0.04849 0.04928 0.05523 0.05613 0.05690 Eigenvalues --- 0.05776 0.05940 0.06495 0.06567 0.07018 Eigenvalues --- 0.07211 0.08182 0.08616 0.09394 0.12424 Eigenvalues --- 0.14667 0.15055 0.15781 0.15961 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16019 Eigenvalues --- 0.16035 0.16078 0.16156 0.17016 0.17336 Eigenvalues --- 0.17819 0.18882 0.20176 0.21992 0.22200 Eigenvalues --- 0.22680 0.22830 0.23459 0.23881 0.24205 Eigenvalues --- 0.24264 0.24654 0.24838 0.24952 0.25015 Eigenvalues --- 0.25109 0.25489 0.25886 0.26649 0.27137 Eigenvalues --- 0.27769 0.28634 0.29359 0.30202 0.31196 Eigenvalues --- 0.32309 0.32984 0.33830 0.34455 0.34503 Eigenvalues --- 0.34532 0.34575 0.34799 0.35059 0.35389 Eigenvalues --- 0.35399 0.35419 0.35463 0.35514 0.35538 Eigenvalues --- 0.35620 0.35692 0.35760 0.35980 0.36221 Eigenvalues --- 0.36346 0.41280 0.41719 0.42469 0.42722 Eigenvalues --- 0.43013 0.44431 0.45208 0.45602 0.46324 Eigenvalues --- 0.46750 0.47389 0.47592 0.47625 0.48332 Eigenvalues --- 0.48764 0.48982 0.49405 0.50141 0.52256 Eigenvalues --- 0.53410 0.54308 0.56394 0.57087 0.61856 Eigenvalues --- 0.64844 0.67896 1.27078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.20064260D-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: 0.61912 0.38088 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 3.30210 -0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 0.00000 -0.00000 2.77714 R34 2.62024 0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -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 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.240334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702343 2.570469 2 9 0 -3.564997 -1.114167 1.737628 3 9 0 -6.999098 -1.095561 -1.435144 4 8 0 -0.862144 0.280407 -1.255499 5 7 0 -2.126945 2.034445 0.725074 6 7 0 1.548479 -1.023542 0.234885 7 7 0 -1.823590 2.734432 -0.388043 8 7 0 -3.505500 3.733556 0.729320 9 7 0 8.645250 0.941883 -1.674424 10 6 0 -1.552604 -0.212119 -0.136556 11 6 0 -0.885705 -1.564381 0.263643 12 6 0 -1.427508 0.802198 1.023169 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803194 -2.516050 -0.930987 15 6 0 0.477800 -1.384749 0.873810 16 6 0 -3.962325 -0.889768 0.466351 17 6 0 -3.505768 -0.248700 -1.770254 18 6 0 2.649115 -0.969163 1.059426 19 6 0 -5.297604 -1.112378 0.175626 20 6 0 -4.837412 -0.458854 -2.113369 21 6 0 -3.131509 2.640542 1.374633 22 6 0 2.401410 -1.305543 2.367209 23 6 0 -5.712468 -0.887613 -1.128194 24 6 0 3.944251 -0.567406 0.492922 25 6 0 -2.680136 3.741450 -0.342077 26 6 0 5.121813 -0.587518 1.254830 27 6 0 4.012590 -0.151032 -0.844321 28 6 0 6.331139 -0.200194 0.703335 29 6 0 5.217096 0.237939 -1.407364 30 6 0 6.385646 0.216274 -0.634571 31 6 0 7.631335 0.616221 -1.208079 32 1 0 -1.529126 -2.009809 1.028755 33 1 0 -0.369365 1.031722 1.173158 34 1 0 -1.842806 0.403442 1.948683 35 1 0 -0.146165 -2.103352 -1.697946 36 1 0 -1.793762 -2.677188 -1.363968 37 1 0 -0.405026 -3.482875 -0.612480 38 1 0 -1.058665 1.234922 -1.317605 39 1 0 -2.798055 0.078636 -2.523535 40 1 0 -5.985817 -1.448916 0.941732 41 1 0 -5.195622 -0.296160 -3.123574 42 1 0 -3.545600 2.261304 2.298605 43 1 0 3.084232 -1.338178 3.204186 44 1 0 -2.700294 4.504341 -1.108293 45 1 0 5.100819 -0.914045 2.289267 46 1 0 3.102718 -0.136440 -1.433688 47 1 0 7.236265 -0.220334 1.300808 48 1 0 5.259442 0.559893 -2.442478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600768 4.267208 6.291881 0.000000 5 N 5.063953 3.606524 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709492 3.119716 4.806278 7 N 5.921073 4.728920 6.523124 2.774725 1.349457 8 N 7.144562 4.951832 6.341175 4.780280 2.188015 9 N 9.346242 12.843659 15.778278 9.539580 11.090152 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661516 2.958338 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223973 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387395 5.651920 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395904 4.108364 2.353352 4.133426 4.649723 21 C 5.945900 3.797040 6.067253 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127380 5.861580 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631321 11.124445 5.184322 6.609308 25 C 7.062644 5.355853 6.576085 4.014755 2.087749 26 C 4.699993 8.716142 12.426204 6.546967 7.726566 27 C 4.971360 8.063120 11.067902 4.911031 6.703223 28 C 6.074220 9.991928 13.530336 7.470698 8.748330 29 C 6.288586 9.425727 12.288791 6.081285 7.855550 30 C 6.761532 10.315653 13.472683 7.274622 8.810141 31 C 8.186046 11.705950 14.731982 8.500247 10.048505 32 H 2.768400 2.334406 6.068545 3.302691 4.099463 33 H 3.267979 3.890440 7.435181 2.589533 2.072515 34 H 3.397286 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946724 6.931623 2.527982 5.188052 36 H 4.785273 3.898744 5.440784 3.102748 5.164745 37 H 3.825524 4.595564 7.061007 3.845090 5.932526 38 H 5.197547 4.597213 6.382296 0.976513 2.439876 39 H 6.458071 4.490935 4.495786 2.323011 3.850849 40 H 6.934187 2.570190 2.607899 5.836986 5.203041 41 H 8.351361 5.192241 2.596606 4.754069 5.446154 42 H 5.850915 3.421823 6.093937 4.874069 2.130738 43 H 2.446363 6.812725 11.102062 6.171101 6.684082 44 H 7.997376 6.357248 7.067209 4.608913 3.128953 45 H 4.430974 8.685661 12.661444 7.039105 7.961210 46 H 4.901271 7.447927 10.147245 3.990694 6.059898 47 H 6.773856 10.846982 14.522293 8.507036 9.648067 48 H 7.112381 9.906891 12.410763 6.241862 8.171071 6 7 8 9 10 6 N 0.000000 7 N 5.087362 0.000000 8 N 6.958243 2.252903 0.000000 9 N 7.607399 10.698814 12.696935 0.000000 10 C 3.226932 2.969654 4.486858 10.377523 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579276 2.425268 3.605171 10.428662 1.545785 13 C 4.666531 3.410016 4.383516 11.818152 1.533410 14 C 3.019470 5.376203 7.008328 10.088761 2.549674 15 C 1.298094 4.884294 6.487265 8.866451 2.553124 16 C 5.517284 4.294066 4.653275 12.918545 2.574774 17 C 5.492392 3.693143 4.701726 12.209583 2.546597 18 C 1.376308 5.984719 7.752665 6.861463 4.433726 19 C 6.846916 5.213871 5.196277 14.214284 3.864318 20 C 6.827355 4.717727 5.237477 13.562335 3.841697 21 C 6.052009 2.196928 1.323246 12.283088 3.593648 22 C 2.313833 6.462463 7.935162 7.769895 4.806104 23 C 7.389033 5.365669 5.447592 14.484112 4.329446 24 C 2.452421 6.704195 8.605403 5.392099 5.544176 25 C 6.396812 1.322826 1.352472 11.742108 4.116343 26 C 3.741540 7.872293 9.663249 4.830549 6.828230 27 C 2.828038 6.526491 8.607441 4.831675 5.610351 28 C 4.875571 8.735144 10.594081 3.509015 7.928365 29 C 4.212727 7.539413 9.636828 3.509857 6.902633 30 C 5.068657 8.590311 10.586135 2.591064 7.965385 31 C 6.463134 9.723933 11.726056 1.162565 9.283266 32 H 3.327852 4.960025 6.081280 10.933325 2.142472 33 H 2.963543 2.729714 4.163201 9.454104 2.159292 34 H 4.058842 3.300632 3.916767 11.109282 2.193480 35 H 2.788126 5.285240 7.158649 9.303923 2.827149 36 H 4.057271 5.498995 6.957696 11.052920 2.764283 37 H 3.253080 6.381034 7.968076 10.129842 3.498754 38 H 3.782603 1.922947 4.052169 9.714894 1.932041 39 H 5.264602 3.544455 4.943681 11.507190 2.708018 40 H 7.579326 6.049201 5.749357 15.054180 4.727129 41 H 7.569097 5.295113 5.825797 13.971490 4.711786 42 H 6.403030 3.226026 2.152159 12.889634 4.002482 43 H 3.357720 7.319630 8.675946 7.741087 5.824845 44 H 7.100259 2.102367 2.149252 11.905167 4.950400 45 H 4.105069 8.272050 9.904664 5.631901 7.116554 46 H 2.446782 5.796877 7.957639 5.651584 4.833249 47 H 5.842281 9.678007 11.460601 3.491130 8.905633 48 H 4.842188 7.688866 9.846657 3.492782 7.233066 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429632 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068813 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568912 7.040523 5.325689 3.581817 25 C 5.633712 3.474503 4.212382 6.559423 6.142382 26 C 6.166603 6.699148 8.332878 6.603237 4.727326 27 C 5.217129 5.830166 7.057429 5.365873 4.119317 28 C 7.357797 7.829668 9.436959 7.676777 5.974430 29 C 6.579119 7.097650 8.327152 6.637415 5.504344 30 C 7.539898 8.008544 9.439467 7.696290 6.304057 31 C 8.914088 9.331435 10.738664 9.001620 7.714350 32 H 1.094437 2.813848 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539031 1.090978 2.742199 36 H 2.170719 4.235409 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718560 38 H 3.219683 2.408841 2.728672 3.779489 3.745091 39 H 3.758317 3.870536 2.129939 3.639792 4.941122 40 H 5.146288 5.084518 3.426270 5.612971 6.464293 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915536 6.385465 5.613510 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979283 45 H 6.353310 6.867863 8.598607 6.913307 4.857713 46 H 4.563712 5.238333 6.214064 4.601239 3.711201 47 H 8.297504 8.728323 10.419850 8.653561 6.871320 48 H 7.042617 7.535564 8.578704 6.964308 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286968 6.822385 4.495998 4.968150 22 C 6.654566 7.289051 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792710 1.469597 9.263346 9.160904 25 C 4.872961 4.317713 7.249482 5.538845 5.043200 26 C 9.123301 9.148829 2.509596 10.488299 10.514157 27 C 8.115593 7.575790 2.480454 9.415104 8.945824 28 C 10.319258 10.143261 3.778282 11.676397 11.521166 29 C 9.436329 8.743962 3.759877 10.718589 10.103322 30 C 10.464982 9.967249 4.270427 11.786436 11.340180 31 C 11.810362 11.184774 5.698906 13.117170 12.547708 32 H 2.737014 3.852670 4.305993 3.966692 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780394 4.168582 5.119716 35 H 4.551928 3.838215 4.086940 5.570425 4.988462 36 H 3.353744 2.998931 5.341286 4.134718 3.840106 37 H 4.532378 4.627627 4.294391 5.493422 5.571662 38 H 4.015974 2.897298 4.925028 5.070322 4.216758 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668797 4.780932 7.095489 4.354112 5.341680 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759222 4.866043 7.954522 6.319968 5.496430 45 H 9.244684 9.539168 2.743428 10.612917 10.879285 46 H 7.354759 6.618003 2.667358 8.608587 7.975687 47 H 11.249572 11.172444 4.654133 12.615849 12.549390 48 H 9.777719 8.828058 4.627650 11.004644 10.153454 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818870 2.537353 9.797080 0.000000 25 C 2.088739 7.657315 5.589386 7.946444 0.000000 26 C 8.862959 3.025483 11.097320 1.402697 9.064242 27 C 7.984659 3.773953 9.757042 1.402233 7.758624 28 C 9.902633 4.408293 12.201455 2.424119 9.891033 29 C 9.122018 4.955585 10.990913 2.424830 8.704924 30 C 10.024481 5.215434 12.158396 2.801036 9.731435 31 C 11.251981 6.620270 13.428513 4.229534 10.809414 32 H 4.930824 4.211479 4.838605 5.685552 6.023370 33 H 3.202863 3.816511 6.126076 4.650508 3.870171 34 H 2.644789 4.594470 5.109626 6.045810 4.134127 35 H 6.391991 4.863345 5.725938 4.887795 6.513148 36 H 6.129253 5.779494 4.314443 6.389367 6.559636 37 H 6.991320 4.636313 5.930454 5.351456 7.578925 38 H 3.677036 5.657202 5.118487 5.617434 3.140621 39 H 4.676566 7.271160 3.372597 7.414518 4.264840 40 H 5.005811 8.508708 2.162030 9.979216 6.286143 41 H 5.754881 9.427749 2.144408 9.833103 5.510598 42 H 1.081211 6.934986 5.133609 8.207312 3.148502 43 H 7.603481 1.080668 9.816031 2.946978 8.462065 44 H 3.134424 8.477101 6.176305 8.510963 1.081432 45 H 9.013482 2.728764 11.340498 2.164408 9.441444 46 H 7.379964 4.038001 8.852406 2.146097 7.047768 47 H 10.755501 5.068601 13.191474 3.407417 10.804157 48 H 9.450264 5.897566 11.144748 3.408387 8.807433 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725526 4.966957 6.828991 6.204654 7.040100 34 H 7.068900 6.511065 8.290274 7.818737 8.626450 35 H 6.226414 4.672844 7.165447 5.859237 7.012559 36 H 7.684400 6.353362 8.742040 7.592890 8.706713 37 H 6.512748 5.538073 7.608106 6.788560 7.732879 38 H 6.938085 5.278493 7.794419 6.355093 7.544664 39 H 8.800234 7.018361 9.686725 8.094064 9.376967 40 H 11.145380 10.239269 12.382389 11.570177 12.582157 41 H 11.211814 9.487213 12.145809 10.566709 11.856791 42 H 9.183099 8.533673 10.303098 9.726924 10.555345 43 H 2.918085 4.319905 4.253430 5.319741 5.296386 44 H 9.627914 8.173432 10.343183 8.998705 10.058143 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357878 3.258344 0.000000 34 H 9.988481 2.601623 1.779663 0.000000 35 H 8.253820 3.058795 4.256965 4.739252 0.000000 36 H 9.985153 2.498108 4.714013 4.523974 1.776346 37 H 9.041041 2.475313 4.855034 4.871367 1.774353 38 H 8.712685 4.031751 2.592359 3.460473 3.481579 39 H 10.525759 4.311676 4.524649 4.584620 3.532024 40 H 13.939631 4.492691 6.144237 4.648626 6.441873 41 H 13.001245 5.798416 6.596812 6.120345 5.549358 42 H 11.829074 4.890920 3.587056 2.544328 6.824867 43 H 6.630528 5.144576 4.654980 5.374498 5.920461 44 H 11.039474 6.955052 4.764171 5.186305 7.108648 45 H 4.580028 6.837086 5.912243 7.075711 6.696503 46 H 4.596277 5.570198 4.496177 6.015821 3.807075 47 H 2.674027 8.950324 7.709056 9.123506 8.187708 48 H 2.674470 8.045960 6.706632 8.351568 6.071885 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154008 4.697136 2.411792 0.000000 40 H 4.939456 6.139853 6.048505 4.950083 0.000000 41 H 4.509785 6.277783 4.766566 2.499769 4.298834 42 H 6.393127 7.164720 4.507247 5.345642 4.643436 43 H 6.815849 5.598356 6.650642 8.331594 9.348623 44 H 7.243032 8.325244 3.664403 4.647507 7.102009 45 H 7.999377 6.733004 7.454316 9.302725 11.181030 46 H 5.516863 4.917039 4.383060 6.004428 9.485077 47 H 9.730290 8.526088 8.819281 10.742559 13.283893 48 H 7.835149 7.195767 6.452866 8.072264 11.914027 41 42 43 44 45 41 H 0.000000 42 H 6.217976 0.000000 43 H 10.472934 7.598094 0.000000 44 H 5.773459 4.165658 9.284032 0.000000 45 H 11.648919 9.211052 2.254681 10.087600 0.000000 46 H 8.470164 7.992453 4.791074 7.437585 4.296215 47 H 13.195936 11.108678 4.702318 11.263282 2.453246 48 H 10.512140 10.144034 6.341847 8.983101 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500406141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1634 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002905 -0.000002048 2 9 0.000000431 -0.000002123 -0.000000384 3 9 -0.000000269 0.000001391 0.000000456 4 8 -0.000000348 0.000001348 0.000000598 5 7 0.000000103 -0.000000967 0.000002959 6 7 0.000000145 -0.000000238 -0.000001479 7 7 -0.000000151 0.000000359 0.000003619 8 7 0.000000089 -0.000000932 0.000005160 9 7 -0.000000342 0.000002195 -0.000000815 10 6 0.000000014 0.000000084 0.000000208 11 6 0.000000109 -0.000000366 -0.000001471 12 6 0.000000179 -0.000001198 0.000001367 13 6 -0.000000095 0.000000434 0.000000222 14 6 -0.000000120 0.000001014 -0.000002603 15 6 0.000000199 -0.000001031 -0.000001520 16 6 0.000000088 -0.000000707 0.000000014 17 6 -0.000000367 0.000001878 0.000000646 18 6 0.000000204 -0.000001115 -0.000001613 19 6 0.000000167 -0.000000391 0.000000104 20 6 -0.000000475 0.000002233 0.000000685 21 6 0.000000224 -0.000001716 0.000003830 22 6 0.000000612 -0.000002698 -0.000001916 23 6 -0.000000270 0.000001091 0.000000309 24 6 0.000000139 -0.000000452 -0.000001451 25 6 -0.000000260 0.000000292 0.000004986 26 6 0.000000343 -0.000001293 -0.000001710 27 6 -0.000000167 0.000001079 -0.000001026 28 6 0.000000206 -0.000000589 -0.000001636 29 6 -0.000000247 0.000001755 -0.000000784 30 6 -0.000000089 0.000000933 -0.000001139 31 6 -0.000000514 0.000001525 -0.000000833 32 1 0.000000300 -0.000001252 -0.000001865 33 1 0.000000222 -0.000001367 0.000001363 34 1 0.000000445 -0.000002311 0.000000969 35 1 -0.000000313 0.000001915 -0.000002272 36 1 -0.000000219 0.000001485 -0.000002550 37 1 -0.000000031 0.000000669 -0.000003780 38 1 -0.000000317 0.000001454 0.000001749 39 1 -0.000000565 0.000002763 0.000000827 40 1 0.000000239 -0.000001294 -0.000000212 41 1 -0.000000702 0.000003377 0.000000938 42 1 0.000000458 -0.000002772 0.000003486 43 1 0.000000774 -0.000003592 -0.000002131 44 1 -0.000000383 0.000001150 0.000005849 45 1 0.000000542 -0.000002466 -0.000002106 46 1 -0.000000328 0.000001699 -0.000000755 47 1 0.000000281 -0.000001264 -0.000001802 48 1 -0.000000580 0.000002918 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005849 RMS 0.000001598 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 0.000000022 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 21 22 29 DE= -1.27D-11 DEPred=-3.24D-12 R= 3.93D+00 Trust test= 3.93D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00076 0.00186 0.00259 0.00372 0.00532 Eigenvalues --- 0.00576 0.00993 0.01278 0.01445 0.01510 Eigenvalues --- 0.01803 0.01890 0.01963 0.02065 0.02074 Eigenvalues --- 0.02135 0.02143 0.02162 0.02175 0.02183 Eigenvalues --- 0.02185 0.02204 0.02212 0.02222 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02292 0.02475 Eigenvalues --- 0.02508 0.02524 0.02919 0.03899 0.04210 Eigenvalues --- 0.04844 0.04935 0.05523 0.05615 0.05694 Eigenvalues --- 0.05787 0.05924 0.06514 0.06581 0.07011 Eigenvalues --- 0.07238 0.08159 0.08631 0.09378 0.12403 Eigenvalues --- 0.14711 0.14988 0.15775 0.15961 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16019 Eigenvalues --- 0.16032 0.16082 0.16139 0.16958 0.17309 Eigenvalues --- 0.17798 0.18861 0.19956 0.21991 0.22255 Eigenvalues --- 0.22721 0.22887 0.23472 0.23864 0.24209 Eigenvalues --- 0.24308 0.24641 0.24807 0.24952 0.25014 Eigenvalues --- 0.25114 0.25509 0.25892 0.26703 0.27146 Eigenvalues --- 0.27799 0.28625 0.29293 0.30283 0.31021 Eigenvalues --- 0.32290 0.32984 0.33945 0.34456 0.34510 Eigenvalues --- 0.34530 0.34578 0.34802 0.35062 0.35392 Eigenvalues --- 0.35400 0.35420 0.35466 0.35508 0.35540 Eigenvalues --- 0.35620 0.35635 0.35768 0.35976 0.36074 Eigenvalues --- 0.36388 0.41359 0.41757 0.42467 0.42761 Eigenvalues --- 0.43014 0.44668 0.45228 0.45610 0.46331 Eigenvalues --- 0.46751 0.47364 0.47585 0.47632 0.48230 Eigenvalues --- 0.48826 0.49005 0.49332 0.50140 0.52246 Eigenvalues --- 0.53414 0.54346 0.56359 0.57019 0.61649 Eigenvalues --- 0.64764 0.67762 1.26908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.53103043D-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= 7.58524591D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 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0.00000 -0.00001 -0.00001 0.01067 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13811 -0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.432472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702355 2.570458 2 9 0 -3.564995 -1.114179 1.737623 3 9 0 -6.999101 -1.095550 -1.435143 4 8 0 -0.862146 0.280416 -1.255499 5 7 0 -2.126946 2.034441 0.725088 6 7 0 1.548480 -1.023543 0.234878 7 7 0 -1.823594 2.734434 -0.388026 8 7 0 -3.505500 3.733553 0.729348 9 7 0 8.645256 0.941871 -1.674423 10 6 0 -1.552605 -0.212118 -0.136558 11 6 0 -0.885705 -1.564382 0.263631 12 6 0 -1.427508 0.802192 1.023173 13 6 0 -3.028602 -0.454408 -0.474305 14 6 0 -0.803192 -2.516042 -0.931006 15 6 0 0.477800 -1.384754 0.873800 16 6 0 -3.962324 -0.889772 0.466348 17 6 0 -3.505771 -0.248687 -1.770253 18 6 0 2.649114 -0.969165 1.059421 19 6 0 -5.297605 -1.112379 0.175624 20 6 0 -4.837416 -0.458839 -2.113367 21 6 0 -3.131506 2.640535 1.374654 22 6 0 2.401407 -1.305552 2.367202 23 6 0 -5.712470 -0.887604 -1.128194 24 6 0 3.944252 -0.567407 0.492920 25 6 0 -2.680139 3.741453 -0.342051 26 6 0 5.121800 -0.587447 1.254851 27 6 0 4.012606 -0.151105 -0.844345 28 6 0 6.331127 -0.200126 0.703357 29 6 0 5.217114 0.237862 -1.407387 30 6 0 6.385650 0.216268 -0.634571 31 6 0 7.631339 0.616212 -1.208079 32 1 0 -1.529125 -2.009817 1.028739 33 1 0 -0.369365 1.031716 1.173163 34 1 0 -1.842804 0.403430 1.948686 35 1 0 -0.146163 -2.103338 -1.697962 36 1 0 -1.793760 -2.677175 -1.363989 37 1 0 -0.405025 -3.482868 -0.612507 38 1 0 -1.058669 1.234932 -1.317599 39 1 0 -2.798060 0.078654 -2.523533 40 1 0 -5.985816 -1.448922 0.941728 41 1 0 -5.195628 -0.296138 -3.123571 42 1 0 -3.545594 2.261292 2.298626 43 1 0 3.084229 -1.338195 3.204180 44 1 0 -2.700299 4.504348 -1.108262 45 1 0 5.100794 -0.913910 2.289308 46 1 0 3.102745 -0.136567 -1.433729 47 1 0 7.236242 -0.220208 1.300849 48 1 0 5.259471 0.559759 -2.442518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.743883 4.675455 0.000000 4 O 4.600768 4.267208 6.291881 0.000000 5 N 5.063949 3.606524 6.180722 2.932413 0.000000 6 N 2.560063 5.330486 8.709494 3.119719 4.806280 7 N 5.921071 4.728920 6.523120 2.774725 1.349457 8 N 7.144557 4.951834 6.341176 4.780282 2.188015 9 N 9.346243 12.843661 15.778284 9.539587 11.090162 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661512 2.958338 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088320 6.376616 2.815838 5.020146 15 C 1.747397 4.142897 7.830639 3.016979 4.300896 16 C 5.223968 1.350692 3.588875 3.734327 3.462164 17 C 6.250051 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252691 9.966287 4.387397 5.651918 19 C 6.530853 2.332763 2.343063 4.864286 4.500829 20 C 7.395901 4.108364 2.353352 4.133426 4.649722 21 C 5.945895 3.797043 6.067255 4.199746 1.341055 22 C 1.710911 6.002578 10.142558 5.127381 5.861576 23 C 7.490144 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631319 11.124447 5.184326 6.609309 25 C 7.062641 5.355854 6.576083 4.014755 2.087749 26 C 4.699993 8.716130 12.426201 6.546958 7.726530 27 C 4.971361 8.063132 11.067913 4.911055 6.703270 28 C 6.074220 9.991918 13.530334 7.470691 8.748301 29 C 6.288587 9.425738 12.288802 6.081306 7.855594 30 C 6.761533 10.315654 13.472688 7.274628 8.810148 31 C 8.186047 11.705952 14.731987 8.500253 10.048514 32 H 2.768400 2.334406 6.068545 3.302691 4.099465 33 H 3.267977 3.890440 7.435181 2.589533 2.072515 34 H 3.397281 2.305130 6.347017 3.353151 2.058671 35 H 4.379794 4.946725 6.931628 2.527981 5.188052 36 H 4.785274 3.898747 5.440787 3.102744 5.164744 37 H 3.825528 4.595564 7.061009 3.845089 5.932527 38 H 5.197547 4.597213 6.382295 0.976513 2.439877 39 H 6.458069 4.490934 4.495786 2.323011 3.850848 40 H 6.934182 2.570190 2.607899 5.836986 5.203040 41 H 8.351359 5.192241 2.596606 4.754069 5.446153 42 H 5.850909 3.421828 6.093942 4.874071 2.130738 43 H 2.446362 6.812720 11.102060 6.171103 6.684079 44 H 7.997373 6.357248 7.067206 4.608914 3.128953 45 H 4.430975 8.685641 12.661437 7.039086 7.961142 46 H 4.901273 7.447949 10.147262 3.990739 6.059986 47 H 6.773856 10.846966 14.522288 8.507022 9.648017 48 H 7.112382 9.906909 12.410778 6.241894 8.171142 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698828 12.696947 0.000000 10 C 3.226934 2.969653 4.486860 10.377528 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428668 1.545785 13 C 4.666533 3.410015 4.383518 11.818157 1.533410 14 C 3.019470 5.376202 7.008329 10.088756 2.549673 15 C 1.298094 4.884294 6.487265 8.866451 2.553124 16 C 5.517285 4.294064 4.653277 12.918549 2.574774 17 C 5.492395 3.693140 4.701728 12.209589 2.546597 18 C 1.376308 5.984720 7.752663 6.861463 4.433726 19 C 6.846917 5.213868 5.196279 14.214288 3.864318 20 C 6.827358 4.717724 5.237479 13.562342 3.841697 21 C 6.052011 2.196928 1.323246 12.283097 3.593650 22 C 2.313833 6.462461 7.935155 7.769896 4.806102 23 C 7.389035 5.365665 5.447594 14.484117 4.329446 24 C 2.452421 6.704198 8.605403 5.392099 5.544178 25 C 6.396816 1.322826 1.352472 11.742123 4.116343 26 C 3.741543 7.872258 9.663203 4.830548 6.828219 27 C 2.828036 6.526545 8.607496 4.831674 5.610370 28 C 4.875572 8.735116 10.594043 3.509015 7.928356 29 C 4.212725 7.539465 9.636881 3.509857 6.902650 30 C 5.068657 8.590322 10.586142 2.591064 7.965388 31 C 6.463134 9.723946 11.726066 1.162565 9.283271 32 H 3.327852 4.960025 6.081282 10.933324 2.142473 33 H 2.963545 2.729715 4.163200 9.454111 2.159293 34 H 4.058842 3.300632 3.916767 11.109287 2.193480 35 H 2.788125 5.285238 7.158650 9.303919 2.827150 36 H 4.057270 5.498992 6.957697 11.052915 2.764282 37 H 3.253079 6.381033 7.968078 10.129836 3.498754 38 H 3.782607 1.922947 4.052170 9.714904 1.932041 39 H 5.264606 3.544452 4.943683 11.507198 2.708017 40 H 7.579327 6.049199 5.749359 15.054183 4.727129 41 H 7.569101 5.295109 5.825799 13.971498 4.711786 42 H 6.403030 3.226026 2.152159 12.889640 4.002485 43 H 3.357720 7.319630 8.675940 7.741091 5.824843 44 H 7.100263 2.102367 2.149252 11.905184 4.950400 45 H 4.105075 8.271982 9.904579 5.631900 7.116534 46 H 2.446776 5.796978 7.957740 5.651583 4.833284 47 H 5.842284 9.677957 11.460535 3.491130 8.905618 48 H 4.842184 7.688950 9.846746 3.492782 7.233092 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904350 3.870115 2.485575 0.000000 16 C 3.156229 3.098078 1.395066 3.818045 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671854 4.444983 5.903707 4.274699 2.218507 19 C 4.435867 4.400179 2.450247 4.836801 5.823825 20 C 4.742191 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606649 6.109616 5.429632 22 C 3.911152 4.572701 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524921 24 C 4.937106 5.568912 7.040525 5.325690 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142383 26 C 6.166606 6.699120 8.332871 6.603256 4.727328 27 C 5.217126 5.830201 7.057445 5.365850 4.119315 28 C 7.357800 7.829646 9.436953 7.676791 5.974431 29 C 6.579116 7.097682 8.327167 6.637395 5.504342 30 C 7.539899 8.008549 9.439471 7.696287 6.304057 31 C 8.914087 9.331441 10.738668 9.001617 7.714350 32 H 1.094437 2.813850 2.631895 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147568 2.578106 34 H 2.761835 1.089980 2.830704 4.230453 3.120607 35 H 2.164542 4.181929 3.539034 1.090978 2.742199 36 H 2.170719 4.235408 2.693894 1.093007 3.440646 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408842 2.728671 3.779487 3.745092 39 H 3.758317 3.870536 2.129939 3.639791 4.941123 40 H 5.146289 5.084518 3.426270 5.612974 6.464292 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084486 2.870895 3.915540 6.385469 5.613509 43 H 4.945539 5.449204 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009884 7.274359 6.979284 45 H 6.353318 6.867812 8.598592 6.913343 4.857718 46 H 4.563706 5.238399 6.214091 4.601192 3.711198 47 H 8.297508 8.728286 10.419839 8.653585 6.871322 48 H 7.042613 7.535614 8.578726 6.964273 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638461 6.812397 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738762 4.286971 6.822381 4.496000 4.968153 22 C 6.654562 7.289050 1.372883 8.007191 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792713 1.469597 9.263347 9.160907 25 C 4.872961 4.317713 7.249482 5.538844 5.043199 26 C 9.123292 9.148825 2.509597 10.488293 10.514154 27 C 8.115606 7.575805 2.480455 9.415115 8.945837 28 C 10.319251 10.143258 3.778283 11.676392 11.521165 29 C 9.436341 8.743976 3.759877 10.718600 10.103335 30 C 10.464985 9.967254 4.270428 11.786439 11.340186 31 C 11.810365 11.184781 5.698907 13.117174 12.547715 32 H 2.737014 3.852670 4.305993 3.966691 4.819041 33 H 4.135342 4.487780 3.623214 5.466239 5.743389 34 H 2.891722 4.125678 4.780391 4.168581 5.119715 35 H 4.551930 3.838218 4.086941 5.570429 4.988466 36 H 3.353747 2.998931 5.341287 4.134721 3.840108 37 H 4.532379 4.627627 4.294393 5.493424 5.571663 38 H 4.015974 2.897297 4.925030 5.070321 4.216757 39 H 3.351530 1.084177 6.603574 3.866747 2.148513 40 H 2.152476 3.866010 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915737 3.400197 1.084112 42 H 3.668802 4.780937 7.095485 4.354117 5.341685 43 H 7.573026 8.328272 2.219346 8.915059 9.581338 44 H 5.759221 4.866041 7.954522 6.319967 5.496428 45 H 9.244668 9.539157 2.743430 10.612905 10.879277 46 H 7.354782 6.618028 2.667357 8.608606 7.975708 47 H 11.249560 11.172436 4.654134 12.615840 12.549384 48 H 9.777737 8.828080 4.627650 11.004661 10.153473 21 22 23 24 25 21 C 0.000000 22 C 6.868033 0.000000 23 C 5.037201 8.844630 0.000000 24 C 7.818869 2.537354 9.797082 0.000000 25 C 2.088739 7.657311 5.589385 7.946446 0.000000 26 C 8.862917 3.025482 11.097315 1.402698 9.064200 27 C 7.984707 3.773956 9.757054 1.402233 7.758681 28 C 9.902598 4.408293 12.201453 2.424119 9.890998 29 C 9.122064 4.955588 10.990925 2.424830 8.704980 30 C 10.024486 5.215435 12.158400 2.801036 9.731445 31 C 11.251988 6.620272 13.428518 4.229534 10.809427 32 H 4.930827 4.211479 4.838605 5.685552 6.023371 33 H 3.202862 3.816507 6.126076 4.650508 3.870171 34 H 2.644788 4.594464 5.109625 6.045809 4.134127 35 H 6.391993 4.863346 5.725942 4.887795 6.513148 36 H 6.129256 5.779495 4.314447 6.389368 6.559635 37 H 6.991322 4.636317 5.930455 5.351457 7.578925 38 H 3.677037 5.657202 5.118486 5.617439 3.140622 39 H 4.676568 7.271160 3.372597 7.414523 4.264840 40 H 5.005813 8.508704 2.162030 9.979216 6.286142 41 H 5.754883 9.427749 2.144408 9.833107 5.510597 42 H 1.081211 6.934977 5.133614 8.207309 3.148501 43 H 7.603474 1.080668 9.816028 2.946979 8.462063 44 H 3.134424 8.477098 6.176303 8.510966 1.081432 45 H 9.013404 2.728762 11.340489 2.164409 9.441365 46 H 7.380054 4.038004 8.852424 2.146097 7.047875 47 H 10.755441 5.068600 13.191467 3.407417 10.804096 48 H 9.450340 5.897569 11.144765 3.408387 8.807527 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137917 8.072448 7.516548 8.388427 33 H 5.725492 4.966998 6.828964 6.204691 7.040105 34 H 7.068873 6.511095 8.290252 7.818764 8.626454 35 H 6.226433 4.672818 7.165462 5.859214 7.012556 36 H 7.684417 6.353341 8.742053 7.592870 8.706711 37 H 6.512779 5.538037 7.608130 6.788528 7.732875 38 H 6.938066 5.278531 7.794405 6.355128 7.544672 39 H 8.800230 7.018377 9.686723 8.094080 9.376973 40 H 11.145372 10.239279 12.382383 11.570187 12.582160 41 H 11.211813 9.487227 12.145809 10.566723 11.856798 42 H 9.183055 8.533716 10.303063 9.726965 10.555348 43 H 2.918082 4.319910 4.253430 5.319746 5.296389 44 H 9.627872 8.173493 10.343148 8.998767 10.058155 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357884 3.258346 0.000000 34 H 9.988485 2.601625 1.779663 0.000000 35 H 8.253816 3.058795 4.256963 4.739253 0.000000 36 H 9.985149 2.498109 4.714012 4.523974 1.776346 37 H 9.041035 2.475312 4.855034 4.871368 1.774353 38 H 8.712695 4.031752 2.592360 3.460474 3.481578 39 H 10.525766 4.311675 4.524649 4.584619 3.532026 40 H 13.939633 4.492691 6.144237 4.648625 6.441877 41 H 13.001253 5.798415 6.596812 6.120344 5.549363 42 H 11.829079 4.890924 3.587054 2.544328 6.824869 43 H 6.630531 5.144575 4.654978 5.374493 5.920462 44 H 11.039489 6.955053 4.764171 5.186305 7.108647 45 H 4.580027 6.837095 5.912181 7.075660 6.696538 46 H 4.596277 5.570191 4.496256 6.015877 3.807021 47 H 2.674027 8.950329 7.709013 9.123470 8.187731 48 H 2.674470 8.045954 6.706690 8.351612 6.071847 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814773 0.000000 39 H 3.154006 4.697135 2.411791 0.000000 40 H 4.939461 6.139855 6.048505 4.950083 0.000000 41 H 4.509786 6.277784 4.766565 2.499769 4.298834 42 H 6.393132 7.164723 4.507249 5.345646 4.643441 43 H 6.815850 5.598358 6.650644 8.331595 9.348618 44 H 7.243030 8.325244 3.664404 4.647506 7.102007 45 H 7.999410 6.733062 7.454279 9.302716 11.181017 46 H 5.516821 4.916969 4.383133 6.004455 9.485094 47 H 9.730313 8.526127 8.819254 10.742552 13.283882 48 H 7.835116 7.195713 6.452921 8.072287 11.914042 41 42 43 44 45 41 H 0.000000 42 H 6.217980 0.000000 43 H 10.472934 7.598085 0.000000 44 H 5.773456 4.165658 9.284031 0.000000 45 H 11.648915 9.210974 2.254671 10.087520 0.000000 46 H 8.470184 7.992535 4.791080 7.437697 4.296216 47 H 13.195933 11.108618 4.702316 11.263219 2.453245 48 H 10.512159 10.144103 6.341853 8.983204 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497795092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2852 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002767 -0.000001949 2 9 0.000000443 -0.000002133 -0.000000376 3 9 -0.000000251 0.000001391 0.000000453 4 8 -0.000000344 0.000001405 0.000000650 5 7 0.000000142 -0.000000990 0.000002904 6 7 0.000000114 -0.000000100 -0.000001475 7 7 -0.000000158 0.000000427 0.000003767 8 7 0.000000117 -0.000000833 0.000005255 9 7 -0.000000369 0.000002179 -0.000000799 10 6 -0.000000017 0.000000146 0.000000136 11 6 0.000000141 -0.000000409 -0.000001472 12 6 0.000000195 -0.000001218 0.000001376 13 6 -0.000000072 0.000000412 0.000000336 14 6 -0.000000126 0.000001018 -0.000002583 15 6 0.000000226 -0.000001176 -0.000001590 16 6 0.000000100 -0.000000671 -0.000000058 17 6 -0.000000390 0.000001875 0.000000616 18 6 0.000000266 -0.000001147 -0.000001613 19 6 0.000000154 -0.000000400 0.000000086 20 6 -0.000000442 0.000002244 0.000000673 21 6 0.000000176 -0.000001778 0.000003779 22 6 0.000000584 -0.000002746 -0.000001970 23 6 -0.000000302 0.000001066 0.000000348 24 6 0.000000134 -0.000000435 -0.000001444 25 6 -0.000000295 0.000000224 0.000004806 26 6 0.000000257 -0.000001325 -0.000001704 27 6 -0.000000200 0.000001066 -0.000000934 28 6 0.000000226 -0.000000634 -0.000001546 29 6 -0.000000378 0.000001781 -0.000000878 30 6 -0.000000156 0.000000892 -0.000001070 31 6 -0.000000276 0.000001613 -0.000000948 32 1 0.000000279 -0.000001231 -0.000001851 33 1 0.000000247 -0.000001399 0.000001358 34 1 0.000000452 -0.000002324 0.000000967 35 1 -0.000000312 0.000001909 -0.000002277 36 1 -0.000000215 0.000001476 -0.000002557 37 1 -0.000000026 0.000000665 -0.000003777 38 1 -0.000000319 0.000001399 0.000001771 39 1 -0.000000584 0.000002770 0.000000821 40 1 0.000000241 -0.000001292 -0.000000217 41 1 -0.000000698 0.000003375 0.000000942 42 1 0.000000468 -0.000002792 0.000003468 43 1 0.000000754 -0.000003613 -0.000002136 44 1 -0.000000387 0.000001172 0.000005856 45 1 0.000000551 -0.000002477 -0.000002133 46 1 -0.000000330 0.000001729 -0.000000756 47 1 0.000000308 -0.000001289 -0.000001810 48 1 -0.000000564 0.000002947 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005856 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000030 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 21 22 30 DE= 5.46D-11 DEPred=-7.43D-12 R=-7.34D+00 Trust test=-7.34D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00072 0.00219 0.00273 0.00369 0.00522 Eigenvalues --- 0.00576 0.00993 0.01265 0.01445 0.01510 Eigenvalues --- 0.01803 0.01896 0.01969 0.02065 0.02074 Eigenvalues --- 0.02135 0.02143 0.02165 0.02175 0.02184 Eigenvalues --- 0.02187 0.02205 0.02212 0.02223 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02293 0.02473 Eigenvalues --- 0.02509 0.02524 0.02919 0.03895 0.04357 Eigenvalues --- 0.04853 0.04936 0.05523 0.05613 0.05692 Eigenvalues --- 0.05801 0.05928 0.06512 0.06593 0.07018 Eigenvalues --- 0.07279 0.08178 0.08616 0.09383 0.12394 Eigenvalues --- 0.14591 0.14999 0.15795 0.15961 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16036 0.16072 0.16140 0.16953 0.17337 Eigenvalues --- 0.17800 0.18874 0.19995 0.21983 0.22213 Eigenvalues --- 0.22680 0.22842 0.23453 0.23873 0.24170 Eigenvalues --- 0.24271 0.24658 0.24836 0.24952 0.25011 Eigenvalues --- 0.25112 0.25495 0.25877 0.26657 0.27120 Eigenvalues --- 0.27792 0.28596 0.29312 0.30208 0.31042 Eigenvalues --- 0.32323 0.32960 0.33780 0.34454 0.34504 Eigenvalues --- 0.34529 0.34578 0.34794 0.35046 0.35385 Eigenvalues --- 0.35399 0.35421 0.35467 0.35492 0.35537 Eigenvalues --- 0.35613 0.35623 0.35743 0.35955 0.36089 Eigenvalues --- 0.36344 0.41289 0.41741 0.42466 0.42760 Eigenvalues --- 0.43003 0.44520 0.45213 0.45626 0.46309 Eigenvalues --- 0.46747 0.47291 0.47575 0.47631 0.48117 Eigenvalues --- 0.48761 0.48866 0.49340 0.50084 0.52211 Eigenvalues --- 0.53425 0.54336 0.56397 0.57000 0.61470 Eigenvalues --- 0.64803 0.67962 1.26950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.14438190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40080 0.59920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 0.00000 -0.00000 2.77714 R34 2.62024 0.00000 -0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 -0.00000 0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 -0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87370 0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 -0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 0.00000 1.94124 A16 1.96922 0.00000 -0.00000 0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89354 0.00000 0.00000 -0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 -0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 0.00000 1.89978 A34 1.89660 0.00000 -0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 -0.00000 0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 0.00000 0.00000 -0.00000 0.00000 2.10951 A38 2.19086 -0.00000 -0.00000 0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 -0.00000 0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 -0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 -0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A47 2.20582 0.00000 -0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 -0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12170 0.00000 -0.00000 0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 -0.00000 0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.225560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702355 2.570463 2 9 0 -3.564995 -1.114169 1.737628 3 9 0 -6.999101 -1.095554 -1.435138 4 8 0 -0.862146 0.280406 -1.255502 5 7 0 -2.126941 2.034443 0.725076 6 7 0 1.548478 -1.023543 0.234882 7 7 0 -1.823587 2.734431 -0.388041 8 7 0 -3.505492 3.733558 0.729327 9 7 0 8.645249 0.941889 -1.674419 10 6 0 -1.552604 -0.212121 -0.136558 11 6 0 -0.885706 -1.564383 0.263637 12 6 0 -1.427506 0.802195 1.023168 13 6 0 -3.028602 -0.454411 -0.474304 14 6 0 -0.803194 -2.516050 -0.930995 15 6 0 0.477799 -1.384754 0.873806 16 6 0 -3.962325 -0.889768 0.466352 17 6 0 -3.505771 -0.248697 -1.770253 18 6 0 2.649114 -0.969166 1.059424 19 6 0 -5.297605 -1.112376 0.175629 20 6 0 -4.837416 -0.458848 -2.113366 21 6 0 -3.131502 2.640542 1.374639 22 6 0 2.401408 -1.305554 2.367205 23 6 0 -5.712470 -0.887608 -1.128190 24 6 0 3.944250 -0.567407 0.492922 25 6 0 -2.680131 3.741451 -0.342072 26 6 0 5.121807 -0.587492 1.254838 27 6 0 4.012594 -0.151057 -0.844329 28 6 0 6.331133 -0.200167 0.703345 29 6 0 5.217100 0.237916 -1.407370 30 6 0 6.385645 0.216277 -0.634568 31 6 0 7.631333 0.616226 -1.208075 32 1 0 -1.529127 -2.009813 1.028748 33 1 0 -0.369362 1.031717 1.173156 34 1 0 -1.842802 0.403438 1.948682 35 1 0 -0.146165 -2.103350 -1.697953 36 1 0 -1.793763 -2.677184 -1.363977 37 1 0 -0.405029 -3.482875 -0.612490 38 1 0 -1.058666 1.234922 -1.317606 39 1 0 -2.798059 0.078640 -2.523535 40 1 0 -5.985817 -1.448914 0.941735 41 1 0 -5.195628 -0.296153 -3.123571 42 1 0 -3.545591 2.261304 2.298611 43 1 0 3.084231 -1.338195 3.204182 44 1 0 -2.700289 4.504343 -1.108286 45 1 0 5.100808 -0.913997 2.289282 46 1 0 3.102726 -0.136484 -1.433701 47 1 0 7.236255 -0.220285 1.300825 48 1 0 5.259450 0.559851 -2.442490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600771 4.267208 6.291880 0.000000 5 N 5.063955 3.606525 6.180724 2.932413 0.000000 6 N 2.560063 5.330484 8.709492 3.119717 4.806275 7 N 5.921076 4.728921 6.523124 2.774725 1.349457 8 N 7.144563 4.951835 6.341178 4.780281 2.188015 9 N 9.346242 12.843656 15.778280 9.539581 11.090146 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661517 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915801 4.088320 6.376616 2.815838 5.020146 15 C 1.747397 4.142897 7.830638 3.016979 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252690 9.966286 4.387397 5.651916 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649724 21 C 5.945901 3.797043 6.067255 4.199745 1.341055 22 C 1.710911 6.002580 10.142558 5.127383 5.861580 23 C 7.490145 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631318 11.124446 5.184324 6.609303 25 C 7.062646 5.355855 6.576087 4.014755 2.087749 26 C 4.699993 8.716135 12.426203 6.546964 7.726548 27 C 4.971360 8.063122 11.067906 4.911039 6.703233 28 C 6.074220 9.991921 13.530335 7.470695 8.748313 29 C 6.288586 9.425728 12.288795 6.081291 7.855558 30 C 6.761532 10.315650 13.472685 7.274623 8.810136 31 C 8.186046 11.705947 14.731984 8.500248 10.048499 32 H 2.768400 2.334406 6.068544 3.302691 4.099465 33 H 3.267982 3.890440 7.435181 2.589533 2.072515 34 H 3.397286 2.305130 6.347018 3.353151 2.058671 35 H 4.379792 4.946726 6.931628 2.527981 5.188052 36 H 4.785273 3.898748 5.440787 3.102744 5.164744 37 H 3.825523 4.595564 7.061009 3.845089 5.932527 38 H 5.197550 4.597214 6.382296 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323011 3.850849 40 H 6.934184 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446154 42 H 5.850915 3.421826 6.093940 4.874070 2.130738 43 H 2.446362 6.812721 11.102061 6.171105 6.684083 44 H 7.997379 6.357249 7.067210 4.608913 3.128953 45 H 4.430975 8.685651 12.661441 7.039099 7.961181 46 H 4.901271 7.447933 10.147252 3.990709 6.059923 47 H 6.773856 10.846973 14.522291 8.507031 9.648042 48 H 7.112381 9.906894 12.410769 6.241872 8.171087 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958240 2.252903 0.000000 9 N 7.607399 10.698809 12.696926 0.000000 10 C 3.226931 2.969654 4.486859 10.377522 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579273 2.425268 3.605171 10.428657 1.545785 13 C 4.666531 3.410017 4.383518 11.818152 1.533410 14 C 3.019472 5.376202 7.008329 10.088762 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294066 4.653278 12.918544 2.574774 17 C 5.492393 3.693143 4.701729 12.209585 2.546597 18 C 1.376308 5.984717 7.752661 6.861463 4.433726 19 C 6.846916 5.213871 5.196280 14.214284 3.864318 20 C 6.827356 4.717727 5.237480 13.562338 3.841697 21 C 6.052006 2.196928 1.323246 12.283079 3.593649 22 C 2.313833 6.462464 7.935160 7.769895 4.806104 23 C 7.389033 5.365669 5.447596 14.484113 4.329446 24 C 2.452421 6.704191 8.605397 5.392099 5.544175 25 C 6.396810 1.322826 1.352472 11.742101 4.116343 26 C 3.741541 7.872276 9.663225 4.830548 6.828225 27 C 2.828037 6.526503 8.607453 4.831674 5.610356 28 C 4.875571 8.735127 10.594058 3.509015 7.928360 29 C 4.212726 7.539423 9.636836 3.509857 6.902637 30 C 5.068657 8.590307 10.586127 2.591064 7.965384 31 C 6.463134 9.723928 11.726047 1.162565 9.283265 32 H 3.327853 4.960026 6.081282 10.933324 2.142472 33 H 2.963539 2.729714 4.163200 9.454098 2.159293 34 H 4.058838 3.300632 3.916767 11.109276 2.193480 35 H 2.788126 5.285239 7.158650 9.303924 2.827150 36 H 4.057272 5.498993 6.957698 11.052920 2.764282 37 H 3.253082 6.381033 7.968077 10.129845 3.498754 38 H 3.782603 1.922947 4.052169 9.714893 1.932041 39 H 5.264604 3.544455 4.943683 11.507194 2.708017 40 H 7.579326 6.049202 5.749360 15.054179 4.727129 41 H 7.569099 5.295113 5.825800 13.971495 4.711786 42 H 6.403025 3.226026 2.152159 12.889624 4.002483 43 H 3.357720 7.319633 8.675946 7.741088 5.824846 44 H 7.100256 2.102367 2.149252 11.905160 4.950400 45 H 4.105071 8.272022 9.904627 5.631900 7.116546 46 H 2.446780 5.796906 7.957667 5.651584 4.833260 47 H 5.842282 9.677983 11.460567 3.491130 8.905626 48 H 4.842186 7.688886 9.846677 3.492782 7.233073 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444981 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836801 5.823825 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606648 6.109615 5.429631 22 C 3.911152 4.572704 6.187376 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524920 24 C 4.937105 5.568908 7.040523 5.325690 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699134 8.332875 6.603245 4.727327 27 C 5.217128 5.830173 7.057434 5.365866 4.119316 28 C 7.357798 7.829655 9.436956 7.676784 5.974430 29 C 6.579118 7.097655 8.327156 6.637410 5.504343 30 C 7.539898 8.008540 9.439468 7.696291 6.304057 31 C 8.914087 9.331430 10.738664 9.001621 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230453 3.120606 35 H 2.164542 4.181929 3.539034 1.090978 2.742198 36 H 2.170719 4.235409 2.693895 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779487 3.745092 39 H 3.758317 3.870536 2.129939 3.639791 4.941123 40 H 5.146288 5.084519 3.426270 5.612974 6.464292 41 H 5.626456 5.709689 3.426319 5.387838 7.025087 42 H 5.084485 2.870895 3.915538 6.385468 5.613509 43 H 4.945540 5.449207 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353313 6.867841 8.598601 6.913321 4.857715 46 H 4.563709 5.238351 6.214073 4.601224 3.711200 47 H 8.297506 8.728304 10.419845 8.653571 6.871321 48 H 7.042616 7.535575 8.578711 6.964298 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638460 6.812397 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738762 4.286971 6.822380 4.496000 4.968152 22 C 6.654564 7.289051 1.372883 8.007192 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913188 7.792711 1.469597 9.263345 9.160905 25 C 4.872962 4.317715 7.249479 5.538847 5.043201 26 C 9.123296 9.148828 2.509597 10.488295 10.514156 27 C 8.115596 7.575795 2.480454 9.415108 8.945830 28 C 10.319253 10.143260 3.778283 11.676393 11.521166 29 C 9.436331 8.743967 3.759877 10.718592 10.103327 30 C 10.464982 9.967251 4.270427 11.786436 11.340183 31 C 11.810361 11.184777 5.698906 13.117170 12.547711 32 H 2.737013 3.852669 4.305993 3.966690 4.819040 33 H 4.135343 4.487780 3.623212 5.466239 5.743389 34 H 2.891723 4.125678 4.780390 4.168581 5.119715 35 H 4.551931 3.838219 4.086940 5.570429 4.988467 36 H 3.353747 2.998931 5.341287 4.134722 3.840108 37 H 4.532379 4.627627 4.294393 5.493424 5.571663 38 H 4.015974 2.897298 4.925028 5.070322 4.216758 39 H 3.351529 1.084177 6.603573 3.866747 2.148513 40 H 2.152476 3.866010 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668800 4.780935 7.095484 4.354115 5.341683 43 H 7.573028 8.328273 2.219346 8.915060 9.581339 44 H 5.759223 4.866044 7.954519 6.319970 5.496432 45 H 9.244676 9.539164 2.743429 10.612911 10.879282 46 H 7.354766 6.618012 2.667357 8.608593 7.975696 47 H 11.249566 11.172441 4.654134 12.615844 12.549388 48 H 9.777724 8.828066 4.627650 11.004649 10.153462 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037201 8.844631 0.000000 24 C 7.818864 2.537353 9.797081 0.000000 25 C 2.088739 7.657315 5.589387 7.946439 0.000000 26 C 8.862937 3.025482 11.097318 1.402697 9.064221 27 C 7.984669 3.773954 9.757047 1.402233 7.758636 28 C 9.902612 4.408293 12.201454 2.424119 9.891012 29 C 9.122025 4.955586 10.990917 2.424830 8.704934 30 C 10.024473 5.215434 12.158397 2.801036 9.731428 31 C 11.251973 6.620271 13.428514 4.229534 10.809407 32 H 4.930826 4.211479 4.838604 5.685552 6.023371 33 H 3.202862 3.816511 6.126076 4.650502 3.870171 34 H 2.644789 4.594468 5.109626 6.045805 4.134127 35 H 6.391992 4.863344 5.725943 4.887796 6.513148 36 H 6.129255 5.779494 4.314446 6.389368 6.559635 37 H 6.991321 4.636313 5.930455 5.351459 7.578925 38 H 3.677036 5.657205 5.118487 5.617434 3.140621 39 H 4.676567 7.271161 3.372597 7.414521 4.264841 40 H 5.005814 8.508705 2.162030 9.979215 6.286144 41 H 5.754883 9.427749 2.144408 9.833105 5.510599 42 H 1.081211 6.934982 5.133613 8.207304 3.148502 43 H 7.603480 1.080668 9.816029 2.946978 8.462067 44 H 3.134424 8.477102 6.176307 8.510959 1.081432 45 H 9.013448 2.728763 11.340494 2.164408 9.441411 46 H 7.379989 4.038002 8.852413 2.146097 7.047799 47 H 10.755471 5.068601 13.191471 3.407417 10.804127 48 H 9.450281 5.897567 11.144755 3.408387 8.807456 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137920 8.072447 7.516551 8.388427 33 H 5.725509 4.966964 6.828975 6.204659 7.040095 34 H 7.068885 6.511070 8.290261 7.818741 8.626445 35 H 6.226422 4.672836 7.165454 5.859230 7.012560 36 H 7.684407 6.353356 8.742046 7.592884 8.706714 37 H 6.512762 5.538064 7.608119 6.788553 7.732882 38 H 6.938076 5.278504 7.794412 6.355102 7.544663 39 H 8.800234 7.018368 9.686725 8.094070 9.376970 40 H 11.145375 10.239271 12.382385 11.570179 12.582157 41 H 11.211815 9.487220 12.145810 10.566716 11.856795 42 H 9.183076 8.533681 10.303077 9.726929 10.555336 43 H 2.918084 4.319907 4.253430 5.319743 5.296387 44 H 9.627893 8.173446 10.343162 8.998717 10.058137 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357872 3.258346 0.000000 34 H 9.988476 2.601625 1.779663 0.000000 35 H 8.253820 3.058795 4.256963 4.739252 0.000000 36 H 9.985154 2.498109 4.714012 4.523975 1.776346 37 H 9.041044 2.475312 4.855033 4.871368 1.774353 38 H 8.712684 4.031751 2.592359 3.460473 3.481578 39 H 10.525762 4.311674 4.524649 4.584619 3.532027 40 H 13.939630 4.492690 6.144237 4.648626 6.441877 41 H 13.001249 5.798414 6.596812 6.120344 5.549363 42 H 11.829065 4.890922 3.587055 2.544328 6.824868 43 H 6.630529 5.144575 4.654982 5.374497 5.920460 44 H 11.039467 6.955053 4.764171 5.186305 7.108647 45 H 4.580027 6.837090 5.912217 7.075689 6.696516 46 H 4.596277 5.570195 4.496198 6.015836 3.807057 47 H 2.674027 8.950327 7.709035 9.123487 8.187717 48 H 2.674470 8.045958 6.706644 8.351577 6.071873 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154006 4.697135 2.411793 0.000000 40 H 4.939461 6.139855 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766566 2.499769 4.298834 42 H 6.393130 7.164722 4.507248 5.345644 4.643440 43 H 6.815848 5.598355 6.650646 8.331596 9.348620 44 H 7.243031 8.325244 3.664403 4.647508 7.102010 45 H 7.999390 6.733027 7.454302 9.302722 11.181023 46 H 5.516849 4.917018 4.383083 6.004438 9.485082 47 H 9.730300 8.526106 8.819269 10.742557 13.283887 48 H 7.835139 7.195752 6.452881 8.072273 11.914031 41 42 43 44 45 41 H 0.000000 42 H 6.217979 0.000000 43 H 10.472935 7.598091 0.000000 44 H 5.773460 4.165658 9.284035 0.000000 45 H 11.648918 9.211018 2.254677 10.087567 0.000000 46 H 8.470173 7.992475 4.791076 7.437617 4.296215 47 H 13.195936 11.108648 4.702317 11.263251 2.453246 48 H 10.512148 10.144049 6.341850 8.983126 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500129589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2317 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1284 572. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002953 -0.000001978 2 9 0.000000446 -0.000002131 -0.000000343 3 9 -0.000000247 0.000001393 0.000000454 4 8 -0.000000282 0.000001347 0.000000620 5 7 0.000000035 -0.000001034 0.000003096 6 7 0.000000080 -0.000000249 -0.000001394 7 7 -0.000000044 0.000000433 0.000003408 8 7 0.000000157 -0.000001158 0.000005183 9 7 -0.000000485 0.000002140 -0.000000756 10 6 0.000000006 0.000000075 0.000000165 11 6 0.000000124 -0.000000382 -0.000001483 12 6 0.000000251 -0.000001327 0.000001320 13 6 -0.000000046 0.000000455 0.000000278 14 6 -0.000000115 0.000001021 -0.000002602 15 6 0.000000338 -0.000000975 -0.000001623 16 6 0.000000067 -0.000000703 0.000000028 17 6 -0.000000437 0.000001889 0.000000551 18 6 0.000000174 -0.000001162 -0.000001737 19 6 0.000000092 -0.000000397 0.000000037 20 6 -0.000000471 0.000002230 0.000000701 21 6 0.000000066 -0.000001449 0.000003789 22 6 0.000000595 -0.000002635 -0.000001893 23 6 -0.000000249 0.000001084 0.000000342 24 6 0.000000168 -0.000000454 -0.000001403 25 6 -0.000000336 0.000000368 0.000005098 26 6 0.000000278 -0.000001293 -0.000001708 27 6 -0.000000222 0.000001052 -0.000000991 28 6 0.000000149 -0.000000646 -0.000001448 29 6 -0.000000400 0.000001741 -0.000000885 30 6 -0.000000241 0.000000883 -0.000001083 31 6 -0.000000019 0.000001692 -0.000001051 32 1 0.000000287 -0.000001246 -0.000001840 33 1 0.000000266 -0.000001366 0.000001361 34 1 0.000000417 -0.000002319 0.000000996 35 1 -0.000000323 0.000001907 -0.000002260 36 1 -0.000000223 0.000001479 -0.000002549 37 1 -0.000000032 0.000000673 -0.000003783 38 1 -0.000000354 0.000001480 0.000001767 39 1 -0.000000567 0.000002775 0.000000829 40 1 0.000000261 -0.000001296 -0.000000202 41 1 -0.000000693 0.000003378 0.000000949 42 1 0.000000492 -0.000002778 0.000003441 43 1 0.000000779 -0.000003585 -0.000002111 44 1 -0.000000371 0.000001128 0.000005859 45 1 0.000000553 -0.000002453 -0.000002119 46 1 -0.000000315 0.000001700 -0.000000759 47 1 0.000000334 -0.000001258 -0.000001790 48 1 -0.000000557 0.000002929 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000040 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 21 22 31 DE= -4.41D-11 DEPred=-1.23D-11 R= 3.60D+00 Trust test= 3.60D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00148 0.00271 0.00374 0.00520 Eigenvalues --- 0.00574 0.00991 0.01270 0.01449 0.01511 Eigenvalues --- 0.01804 0.01893 0.01966 0.02066 0.02074 Eigenvalues --- 0.02135 0.02143 0.02164 0.02175 0.02184 Eigenvalues --- 0.02186 0.02205 0.02212 0.02224 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02293 0.02477 Eigenvalues --- 0.02510 0.02525 0.02920 0.03889 0.04256 Eigenvalues --- 0.04841 0.04939 0.05524 0.05615 0.05698 Eigenvalues --- 0.05827 0.05934 0.06522 0.06615 0.07037 Eigenvalues --- 0.07287 0.08139 0.08665 0.09377 0.12399 Eigenvalues --- 0.14683 0.15071 0.15799 0.15961 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16022 Eigenvalues --- 0.16043 0.16085 0.16145 0.16962 0.17334 Eigenvalues --- 0.17785 0.18867 0.20225 0.21991 0.22285 Eigenvalues --- 0.22721 0.22919 0.23487 0.23858 0.24217 Eigenvalues --- 0.24345 0.24645 0.24840 0.24955 0.25017 Eigenvalues --- 0.25136 0.25520 0.25896 0.26688 0.27209 Eigenvalues --- 0.27809 0.28677 0.29300 0.30344 0.30999 Eigenvalues --- 0.32350 0.32982 0.34040 0.34457 0.34517 Eigenvalues --- 0.34531 0.34577 0.34807 0.35044 0.35383 Eigenvalues --- 0.35401 0.35424 0.35454 0.35490 0.35543 Eigenvalues --- 0.35583 0.35629 0.35775 0.35989 0.36054 Eigenvalues --- 0.36446 0.41213 0.41743 0.42465 0.42788 Eigenvalues --- 0.43004 0.44780 0.45219 0.45636 0.46390 Eigenvalues --- 0.46763 0.47389 0.47604 0.47636 0.48308 Eigenvalues --- 0.48833 0.49200 0.49535 0.50192 0.52183 Eigenvalues --- 0.53435 0.54471 0.56408 0.57006 0.61635 Eigenvalues --- 0.64843 0.67834 1.26807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.28524516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46208 0.53792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.365904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702340 2.570465 2 9 0 -3.564997 -1.114180 1.737623 3 9 0 -6.999096 -1.095558 -1.435151 4 8 0 -0.862145 0.280418 -1.255495 5 7 0 -2.126951 2.034443 0.725087 6 7 0 1.548481 -1.023540 0.234881 7 7 0 -1.823595 2.734437 -0.388024 8 7 0 -3.505510 3.733551 0.729341 9 7 0 8.645258 0.941860 -1.674430 10 6 0 -1.552605 -0.212116 -0.136554 11 6 0 -0.885704 -1.564378 0.263637 12 6 0 -1.427512 0.802196 1.023176 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803190 -2.516041 -0.930998 15 6 0 0.477801 -1.384747 0.873805 16 6 0 -3.962325 -0.889773 0.466347 17 6 0 -3.505768 -0.248689 -1.770254 18 6 0 2.649116 -0.969160 1.059423 19 6 0 -5.297604 -1.112384 0.175620 20 6 0 -4.837412 -0.458843 -2.113371 21 6 0 -3.131518 2.640533 1.374648 22 6 0 2.401409 -1.305540 2.367206 23 6 0 -5.712467 -0.887610 -1.128199 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680143 3.741453 -0.342055 26 6 0 5.121806 -0.587469 1.254843 27 6 0 4.012602 -0.151084 -0.844339 28 6 0 6.331134 -0.200152 0.703347 29 6 0 5.217110 0.237881 -1.407383 30 6 0 6.385651 0.216263 -0.634575 31 6 0 7.631341 0.616204 -1.208085 32 1 0 -1.529123 -2.009812 1.028746 33 1 0 -0.369370 1.031721 1.173167 34 1 0 -1.842810 0.403433 1.948688 35 1 0 -0.146162 -2.103338 -1.697955 36 1 0 -1.793758 -2.677177 -1.363980 37 1 0 -0.405021 -3.482866 -0.612496 38 1 0 -1.058667 1.234934 -1.317595 39 1 0 -2.798056 0.078654 -2.523532 40 1 0 -5.985816 -1.448928 0.941723 41 1 0 -5.195622 -0.296143 -3.123575 42 1 0 -3.545610 2.261289 2.298616 43 1 0 3.084231 -1.338179 3.204183 44 1 0 -2.700301 4.504349 -1.108265 45 1 0 5.100804 -0.913951 2.289294 46 1 0 3.102737 -0.136528 -1.433717 47 1 0 7.236252 -0.220253 1.300832 48 1 0 5.259464 0.559794 -2.442509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600765 4.267208 6.291881 0.000000 5 N 5.063945 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709493 3.119718 4.806283 7 N 5.921065 4.728923 6.523125 2.774726 1.349458 8 N 7.144554 4.951834 6.341172 4.780280 2.188015 9 N 9.346243 12.843665 15.778281 9.539587 11.090172 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462164 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966287 4.387395 5.651922 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945893 3.797042 6.067250 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127378 5.861577 23 C 7.490146 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631323 11.124446 5.184325 6.609315 25 C 7.062636 5.355856 6.576085 4.014755 2.087749 26 C 4.699993 8.716138 12.426202 6.546961 7.726548 27 C 4.971361 8.063132 11.067908 4.911049 6.703264 28 C 6.074220 9.991926 13.530335 7.470694 8.748319 29 C 6.288587 9.425738 12.288797 6.081301 7.855591 30 C 6.761533 10.315658 13.472686 7.274627 8.810157 31 C 8.186047 11.705956 14.731985 8.500253 10.048523 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267971 3.890441 7.435181 2.589533 2.072515 34 H 3.397279 2.305130 6.347017 3.353151 2.058671 35 H 4.379796 4.946722 6.931623 2.527982 5.188052 36 H 4.785276 3.898742 5.440784 3.102747 5.164744 37 H 3.825530 4.595561 7.061007 3.845090 5.932527 38 H 5.197541 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490935 4.495786 2.323011 3.850847 40 H 6.934186 2.570190 2.607899 5.836987 5.203041 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850909 3.421824 6.093933 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171099 6.684079 44 H 7.997368 6.357251 7.067210 4.608914 3.128953 45 H 4.430975 8.685651 12.661440 7.039091 7.961169 46 H 4.901272 7.447945 10.147255 3.990727 6.059966 47 H 6.773856 10.846975 14.522290 8.507027 9.648042 48 H 7.112382 9.906907 12.410772 6.241887 8.171131 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958249 2.252903 0.000000 9 N 7.607399 10.698835 12.696961 0.000000 10 C 3.226934 2.969655 4.486858 10.377530 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579281 2.425268 3.605171 10.428676 1.545785 13 C 4.666533 3.410018 4.383515 11.818158 1.533410 14 C 3.019468 5.376204 7.008328 10.088754 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653275 12.918551 2.574774 17 C 5.492394 3.693143 4.701723 12.209588 2.546597 18 C 1.376308 5.984720 7.752668 6.861463 4.433727 19 C 6.846917 5.213872 5.196277 14.214289 3.864318 20 C 6.827356 4.717727 5.237474 13.562339 3.841697 21 C 6.052015 2.196928 1.323246 12.283111 3.593648 22 C 2.313833 6.462459 7.935158 7.769896 4.806102 23 C 7.389034 5.365670 5.447591 14.484116 4.329446 24 C 2.452421 6.704201 8.605411 5.392099 5.544179 25 C 6.396818 1.322826 1.352472 11.742132 4.116343 26 C 3.741542 7.872273 9.663227 4.830549 6.828224 27 C 2.828037 6.526535 8.607489 4.831675 5.610367 28 C 4.875572 8.735131 10.594067 3.509015 7.928361 29 C 4.212725 7.539457 9.636877 3.509857 6.902648 30 C 5.068657 8.590327 10.586154 2.591064 7.965390 31 C 6.463134 9.723951 11.726079 1.162565 9.283273 32 H 3.327852 4.960026 6.081280 10.933324 2.142472 33 H 2.963550 2.729713 4.163201 9.454121 2.159293 34 H 4.058847 3.300632 3.916767 11.109296 2.193480 35 H 2.788123 5.285241 7.158649 9.303916 2.827150 36 H 4.057269 5.498996 6.957695 11.052913 2.764282 37 H 3.253076 6.381035 7.968076 10.129831 3.498754 38 H 3.782605 1.922947 4.052169 9.714906 1.932041 39 H 5.264604 3.544454 4.943678 11.507195 2.708017 40 H 7.579328 6.049203 5.749358 15.054184 4.727129 41 H 7.569098 5.295113 5.825794 13.971494 4.711786 42 H 6.403035 3.226026 2.152159 12.889657 4.002481 43 H 3.357720 7.319626 8.675943 7.741090 5.824843 44 H 7.100264 2.102367 2.149252 11.905192 4.950400 45 H 4.105073 8.272005 9.904613 5.631900 7.116541 46 H 2.446778 5.796953 7.957717 5.651584 4.833276 47 H 5.842283 9.677978 11.460568 3.491130 8.905625 48 H 4.842186 7.688934 9.846732 3.492782 7.233087 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801620 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572702 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568918 7.040525 5.325687 3.581817 25 C 5.633713 3.474503 4.212382 6.559424 6.142382 26 C 6.166605 6.699135 8.332874 6.603247 4.727327 27 C 5.217127 5.830197 7.057441 5.365854 4.119316 28 C 7.357799 7.829660 9.436956 7.676784 5.974431 29 C 6.579117 7.097681 8.327163 6.637397 5.504343 30 C 7.539898 8.008556 9.439472 7.696284 6.304057 31 C 8.914087 9.331449 10.738669 9.001614 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025087 42 H 5.084483 2.870895 3.915533 6.385464 5.613511 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353315 6.867833 8.598598 6.913329 4.857716 46 H 4.563708 5.238386 6.214083 4.601204 3.711199 47 H 8.297506 8.728305 10.419844 8.653574 6.871321 48 H 7.042614 7.535607 8.578721 6.964280 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286966 6.822388 4.495997 4.968147 22 C 6.654565 7.289050 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913192 7.792712 1.469597 9.263348 9.160905 25 C 4.872962 4.317712 7.249484 5.538846 5.043199 26 C 9.123297 9.148826 2.509597 10.488297 10.514154 27 C 8.115603 7.575799 2.480454 9.415113 8.945832 28 C 10.319256 10.143259 3.778283 11.676395 11.521165 29 C 9.436339 8.743971 3.759877 10.718597 10.103329 30 C 10.464987 9.967252 4.270428 11.786440 11.340183 31 C 11.810367 11.184779 5.698907 13.117175 12.547712 32 H 2.737014 3.852672 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623219 5.466239 5.743389 34 H 2.891723 4.125678 4.780397 4.168581 5.119715 35 H 4.551927 3.838216 4.086939 5.570424 4.988463 36 H 3.353742 2.998932 5.341286 4.134716 3.840107 37 H 4.532377 4.627628 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668795 4.780929 7.095493 4.354109 5.341676 43 H 7.573029 8.328271 2.219346 8.915062 9.581338 44 H 5.759224 4.866042 7.954523 6.319970 5.496430 45 H 9.244675 9.539160 2.743430 10.612911 10.879279 46 H 7.354776 6.618019 2.667357 8.608600 7.975700 47 H 11.249567 11.172438 4.654134 12.615845 12.549386 48 H 9.777733 8.828072 4.627650 11.004656 10.153465 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037196 8.844631 0.000000 24 C 7.818878 2.537353 9.797082 0.000000 25 C 2.088739 7.657311 5.589386 7.946451 0.000000 26 C 8.862940 3.025482 11.097317 1.402697 9.064219 27 C 7.984703 3.773955 9.757050 1.402233 7.758671 28 C 9.902621 4.408293 12.201454 2.424119 9.891018 29 C 9.122062 4.955587 10.990920 2.424830 8.704973 30 C 10.024498 5.215435 12.158399 2.801036 9.731452 31 C 11.252002 6.620272 13.428516 4.229535 10.809436 32 H 4.930824 4.211479 4.838607 5.685552 6.023370 33 H 3.202863 3.816508 6.126076 4.650515 3.870171 34 H 2.644789 4.594468 5.109625 6.045816 4.134127 35 H 6.391991 4.863346 5.725938 4.887793 6.513149 36 H 6.129252 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636316 5.930454 5.351453 7.578925 38 H 3.677036 5.657198 5.118488 5.617438 3.140621 39 H 4.676562 7.271159 3.372597 7.414520 4.264838 40 H 5.005811 8.508708 2.162030 9.979218 6.286144 41 H 5.754877 9.427748 2.144408 9.833104 5.510596 42 H 1.081211 6.934984 5.133605 8.207320 3.148501 43 H 7.603479 1.080668 9.816030 2.946978 8.462061 44 H 3.134424 8.477096 6.176306 8.510969 1.081432 45 H 9.013437 2.728763 11.340493 2.164408 9.441394 46 H 7.380035 4.038003 8.852417 2.146097 7.047849 47 H 10.755473 5.068601 13.191470 3.407417 10.804124 48 H 9.450330 5.897568 11.144759 3.408387 8.807510 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725510 4.966995 6.828982 6.204690 7.040115 34 H 7.068889 6.511093 8.290268 7.818765 8.626462 35 H 6.226425 4.672823 7.165454 5.859217 7.012554 36 H 7.684409 6.353345 8.742046 7.592873 8.706708 37 H 6.512765 5.538043 7.608117 6.788532 7.732870 38 H 6.938072 5.278521 7.794410 6.355121 7.544672 39 H 8.800230 7.018371 9.686722 8.094074 9.376970 40 H 11.145377 10.239277 12.382388 11.570185 12.582161 41 H 11.211812 9.487220 12.145808 10.566716 11.856794 42 H 9.183082 8.533714 10.303089 9.726966 10.555363 43 H 2.918083 4.319908 4.253430 5.319744 5.296388 44 H 9.627890 8.173481 10.343166 8.998757 10.058161 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357894 3.258344 0.000000 34 H 9.988494 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256966 4.739253 0.000000 36 H 9.985147 2.498108 4.714013 4.523973 1.776346 37 H 9.041030 2.475312 4.855035 4.871368 1.774353 38 H 8.712695 4.031751 2.592358 3.460473 3.481580 39 H 10.525763 4.311677 4.524648 4.584619 3.532026 40 H 13.939635 4.492691 6.144237 4.648626 6.441872 41 H 13.001248 5.798417 6.596812 6.120343 5.549359 42 H 11.829095 4.890919 3.587056 2.544328 6.824866 43 H 6.630530 5.144575 4.654977 5.374497 5.920462 44 H 11.039496 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837092 5.912206 7.075683 6.696525 46 H 4.596277 5.570193 4.496241 6.015867 3.807034 47 H 2.674027 8.950327 7.709035 9.123490 8.187721 48 H 2.674470 8.045956 6.706683 8.351608 6.071855 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154010 4.697137 2.411792 0.000000 40 H 4.939455 6.139851 6.048506 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298834 42 H 6.393125 7.164719 4.507247 5.345639 4.643434 43 H 6.815850 5.598358 6.650639 8.331593 9.348623 44 H 7.243033 8.325245 3.664404 4.647506 7.102011 45 H 7.999398 6.733040 7.454290 9.302717 11.181024 46 H 5.516832 4.916986 4.383113 6.004445 9.485089 47 H 9.730303 8.526109 8.819264 10.742553 13.283889 48 H 7.835123 7.195724 6.452908 8.072279 11.914039 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598093 0.000000 44 H 5.773458 4.165658 9.284027 0.000000 45 H 11.648915 9.211010 2.254675 10.087548 0.000000 46 H 8.470175 7.992519 4.791078 7.437669 4.296215 47 H 13.195932 11.108653 4.702317 11.263246 2.453245 48 H 10.512150 10.144096 6.341851 8.983183 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497484190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002923 -0.000002067 2 9 0.000000426 -0.000002117 -0.000000402 3 9 -0.000000289 0.000001386 0.000000446 4 8 -0.000000335 0.000001400 0.000000620 5 7 0.000000183 -0.000000916 0.000002799 6 7 0.000000185 -0.000000214 -0.000001474 7 7 -0.000000281 0.000000304 0.000003787 8 7 -0.000000039 -0.000000811 0.000005128 9 7 -0.000000356 0.000002193 -0.000000812 10 6 -0.000000029 0.000000105 0.000000209 11 6 0.000000096 -0.000000338 -0.000001488 12 6 0.000000153 -0.000001145 0.000001386 13 6 -0.000000111 0.000000408 0.000000244 14 6 -0.000000122 0.000001013 -0.000002591 15 6 0.000000133 -0.000001073 -0.000001492 16 6 0.000000125 -0.000000696 -0.000000006 17 6 -0.000000349 0.000001875 0.000000669 18 6 0.000000305 -0.000001153 -0.000001553 19 6 0.000000160 -0.000000394 0.000000096 20 6 -0.000000476 0.000002235 0.000000668 21 6 0.000000347 -0.000001854 0.000003849 22 6 0.000000599 -0.000002648 -0.000001977 23 6 -0.000000255 0.000001089 0.000000332 24 6 0.000000124 -0.000000449 -0.000001460 25 6 -0.000000111 0.000000240 0.000004916 26 6 0.000000269 -0.000001307 -0.000001748 27 6 -0.000000174 0.000001063 -0.000000946 28 6 0.000000196 -0.000000630 -0.000001538 29 6 -0.000000363 0.000001757 -0.000000836 30 6 -0.000000151 0.000000913 -0.000001104 31 6 -0.000000351 0.000001576 -0.000000902 32 1 0.000000302 -0.000001246 -0.000001861 33 1 0.000000211 -0.000001384 0.000001361 34 1 0.000000449 -0.000002314 0.000000973 35 1 -0.000000309 0.000001916 -0.000002278 36 1 -0.000000220 0.000001482 -0.000002550 37 1 -0.000000025 0.000000661 -0.000003781 38 1 -0.000000313 0.000001424 0.000001731 39 1 -0.000000577 0.000002762 0.000000821 40 1 0.000000242 -0.000001294 -0.000000207 41 1 -0.000000700 0.000003376 0.000000937 42 1 0.000000426 -0.000002776 0.000003529 43 1 0.000000753 -0.000003582 -0.000002147 44 1 -0.000000405 0.000001171 0.000005852 45 1 0.000000560 -0.000002480 -0.000002119 46 1 -0.000000313 0.000001726 -0.000000757 47 1 0.000000308 -0.000001282 -0.000001810 48 1 -0.000000564 0.000002951 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005852 RMS 0.000001598 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 0.000000027 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 21 22 32 DE= -1.82D-11 DEPred=-9.37D-12 R= 1.94D+00 Trust test= 1.94D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00071 0.00226 0.00285 0.00365 0.00524 Eigenvalues --- 0.00570 0.00993 0.01263 0.01453 0.01510 Eigenvalues --- 0.01803 0.01897 0.01970 0.02066 0.02074 Eigenvalues --- 0.02135 0.02143 0.02164 0.02175 0.02184 Eigenvalues --- 0.02187 0.02205 0.02212 0.02223 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02293 0.02473 Eigenvalues --- 0.02510 0.02525 0.02919 0.03891 0.04293 Eigenvalues --- 0.04856 0.04933 0.05522 0.05613 0.05693 Eigenvalues --- 0.05831 0.05920 0.06535 0.06626 0.07035 Eigenvalues --- 0.07273 0.08180 0.08617 0.09382 0.12386 Eigenvalues --- 0.14526 0.15031 0.15809 0.15962 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16023 Eigenvalues --- 0.16045 0.16067 0.16137 0.16977 0.17348 Eigenvalues --- 0.17796 0.18874 0.20097 0.21961 0.22208 Eigenvalues --- 0.22660 0.22843 0.23448 0.23888 0.24154 Eigenvalues --- 0.24266 0.24658 0.24863 0.24954 0.25008 Eigenvalues --- 0.25127 0.25508 0.25880 0.26670 0.27130 Eigenvalues --- 0.27793 0.28616 0.29324 0.30214 0.31064 Eigenvalues --- 0.32384 0.32956 0.33770 0.34453 0.34501 Eigenvalues --- 0.34529 0.34590 0.34795 0.35048 0.35392 Eigenvalues --- 0.35401 0.35423 0.35467 0.35492 0.35540 Eigenvalues --- 0.35615 0.35629 0.35733 0.35934 0.36076 Eigenvalues --- 0.36354 0.41211 0.41746 0.42467 0.42767 Eigenvalues --- 0.43005 0.44506 0.45217 0.45652 0.46331 Eigenvalues --- 0.46752 0.47218 0.47598 0.47630 0.48013 Eigenvalues --- 0.48728 0.48856 0.49344 0.50110 0.52290 Eigenvalues --- 0.53442 0.54377 0.56441 0.56992 0.61325 Eigenvalues --- 0.64902 0.68090 1.26950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.21972265D-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: 0.62396 0.37604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 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3.14078 D98 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D101 -3.13732 0.00000 0.00000 0.00000 0.00000 -3.13732 D102 0.01068 0.00000 0.00000 0.00000 0.00000 0.01068 D103 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D104 -3.13139 0.00000 0.00000 0.00000 0.00000 -3.13139 D105 3.13811 -0.00000 -0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D108 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13331 0.00000 -0.00000 0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 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 0.000008 0.000004 NO Predicted change in Energy=-2.445565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702348 2.570463 2 9 0 -3.564996 -1.114175 1.737625 3 9 0 -6.999099 -1.095556 -1.435144 4 8 0 -0.862145 0.280412 -1.255499 5 7 0 -2.126946 2.034443 0.725082 6 7 0 1.548479 -1.023542 0.234881 7 7 0 -1.823591 2.734434 -0.388032 8 7 0 -3.505500 3.733555 0.729335 9 7 0 8.645254 0.941875 -1.674424 10 6 0 -1.552605 -0.212118 -0.136557 11 6 0 -0.885705 -1.564381 0.263636 12 6 0 -1.427509 0.802195 1.023172 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803192 -2.516045 -0.930998 15 6 0 0.477800 -1.384751 0.873805 16 6 0 -3.962325 -0.889771 0.466349 17 6 0 -3.505770 -0.248692 -1.770253 18 6 0 2.649114 -0.969163 1.059423 19 6 0 -5.297604 -1.112380 0.175625 20 6 0 -4.837415 -0.458845 -2.113368 21 6 0 -3.131509 2.640538 1.374644 22 6 0 2.401408 -1.305547 2.367205 23 6 0 -5.712469 -0.887609 -1.128195 24 6 0 3.944252 -0.567407 0.492920 25 6 0 -2.680136 3.741452 -0.342062 26 6 0 5.121806 -0.587478 1.254841 27 6 0 4.012598 -0.151073 -0.844335 28 6 0 6.331133 -0.200156 0.703347 29 6 0 5.217106 0.237896 -1.407377 30 6 0 6.385648 0.216270 -0.634571 31 6 0 7.631337 0.616215 -1.208080 32 1 0 -1.529125 -2.009813 1.028746 33 1 0 -0.369366 1.031718 1.173161 34 1 0 -1.842806 0.403435 1.948685 35 1 0 -0.146163 -2.103344 -1.697955 36 1 0 -1.793760 -2.677180 -1.363980 37 1 0 -0.405026 -3.482871 -0.612495 38 1 0 -1.058666 1.234928 -1.317600 39 1 0 -2.798058 0.078647 -2.523533 40 1 0 -5.985817 -1.448921 0.941729 41 1 0 -5.195625 -0.296147 -3.123572 42 1 0 -3.545599 2.261296 2.298615 43 1 0 3.084230 -1.338187 3.204182 44 1 0 -2.700295 4.504346 -1.108275 45 1 0 5.100805 -0.913969 2.289290 46 1 0 3.102733 -0.136511 -1.433711 47 1 0 7.236252 -0.220264 1.300831 48 1 0 5.259458 0.559818 -2.442501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063949 3.606525 6.180724 2.932413 0.000000 6 N 2.560063 5.330486 8.709493 3.119718 4.806279 7 N 5.921070 4.728922 6.523124 2.774725 1.349457 8 N 7.144558 4.951835 6.341176 4.780281 2.188015 9 N 9.346242 12.843661 15.778281 9.539585 11.090159 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088318 6.376615 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016978 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252692 9.966286 4.387396 5.651919 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649723 21 C 5.945897 3.797043 6.067253 4.199745 1.341055 22 C 1.710911 6.002580 10.142558 5.127381 5.861577 23 C 7.490145 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631320 11.124446 5.184324 6.609308 25 C 7.062641 5.355856 6.576086 4.014755 2.087750 26 C 4.699993 8.716135 12.426202 6.546962 7.726546 27 C 4.971360 8.063127 11.067908 4.911045 6.703249 28 C 6.074220 9.991923 13.530335 7.470694 8.748314 29 C 6.288587 9.425733 12.288797 6.081297 7.855575 30 C 6.761532 10.315654 13.472686 7.274625 8.810146 31 C 8.186047 11.705952 14.731985 8.500251 10.048511 32 H 2.768400 2.334405 6.068545 3.302691 4.099464 33 H 3.267976 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347017 3.353151 2.058671 35 H 4.379794 4.946724 6.931626 2.527982 5.188052 36 H 4.785274 3.898745 5.440786 3.102745 5.164744 37 H 3.825527 4.595563 7.061008 3.845089 5.932526 38 H 5.197545 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934184 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850911 3.421826 6.093938 4.874069 2.130738 43 H 2.446362 6.812722 11.102061 6.171102 6.684080 44 H 7.997373 6.357250 7.067210 4.608913 3.128953 45 H 4.430975 8.685650 12.661440 7.039094 7.961172 46 H 4.901272 7.447939 10.147254 3.990719 6.059947 47 H 6.773856 10.846973 14.522290 8.507029 9.648039 48 H 7.112382 9.906901 12.410771 6.241880 8.171111 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698822 12.696943 0.000000 10 C 3.226933 2.969654 4.486859 10.377526 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428666 1.545785 13 C 4.666532 3.410017 4.383517 11.818155 1.533410 14 C 3.019470 5.376203 7.008329 10.088758 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294067 4.653278 12.918548 2.574774 17 C 5.492394 3.693143 4.701727 12.209587 2.546597 18 C 1.376308 5.984718 7.752664 6.861463 4.433726 19 C 6.846916 5.213872 5.196279 14.214287 3.864318 20 C 6.827357 4.717727 5.237478 13.562339 3.841697 21 C 6.052010 2.196928 1.323246 12.283094 3.593649 22 C 2.313833 6.462461 7.935158 7.769896 4.806103 23 C 7.389034 5.365669 5.447594 14.484115 4.329446 24 C 2.452421 6.704195 8.605403 5.392099 5.544177 25 C 6.396813 1.322826 1.352472 11.742116 4.116343 26 C 3.741542 7.872272 9.663223 4.830549 6.828224 27 C 2.828037 6.526520 8.607472 4.831675 5.610362 28 C 4.875572 8.735127 10.594060 3.509015 7.928360 29 C 4.212726 7.539441 9.636857 3.509858 6.902643 30 C 5.068657 8.590316 10.586139 2.591064 7.965387 31 C 6.463134 9.723939 11.726062 1.162565 9.283269 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963544 2.729714 4.163201 9.454109 2.159293 34 H 4.058842 3.300632 3.916767 11.109286 2.193480 35 H 2.788124 5.285239 7.158650 9.303920 2.827150 36 H 4.057270 5.498994 6.957697 11.052916 2.764282 37 H 3.253079 6.381034 7.968077 10.129838 3.498754 38 H 3.782604 1.922947 4.052169 9.714900 1.932041 39 H 5.264604 3.544454 4.943681 11.507195 2.708017 40 H 7.579327 6.049202 5.749360 15.054182 4.727129 41 H 7.569099 5.295113 5.825798 13.971495 4.711786 42 H 6.403030 3.226026 2.152159 12.889639 4.002483 43 H 3.357720 7.319628 8.675942 7.741089 5.824844 44 H 7.100260 2.102367 2.149252 11.905175 4.950400 45 H 4.105072 8.272010 9.904616 5.631900 7.116543 46 H 2.446779 5.796933 7.957695 5.651584 4.833269 47 H 5.842283 9.677978 11.460564 3.491130 8.905625 48 H 4.842186 7.688913 9.846707 3.492782 7.233081 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568261 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444984 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606647 6.109614 5.429632 22 C 3.911152 4.572702 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176069 6.524920 24 C 4.937105 5.568912 7.040524 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166605 6.699133 8.332874 6.603247 4.727327 27 C 5.217127 5.830186 7.057438 5.365859 4.119316 28 C 7.357799 7.829656 9.436956 7.676784 5.974431 29 C 6.579117 7.097669 8.327160 6.637403 5.504343 30 C 7.539898 8.008548 9.439470 7.696287 6.304057 31 C 8.914088 9.331439 10.738666 9.001618 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230453 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612972 6.464292 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915537 6.385467 5.613510 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353315 6.867834 8.598598 6.913326 4.857716 46 H 4.563708 5.238370 6.214079 4.601212 3.711199 47 H 8.297506 8.728303 10.419844 8.653574 6.871321 48 H 7.042615 7.535593 8.578717 6.964288 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286969 6.822383 4.495999 4.968150 22 C 6.654564 7.289050 1.372883 8.007193 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792712 1.469597 9.263346 9.160906 25 C 4.872962 4.317714 7.249481 5.538847 5.043200 26 C 9.123296 9.148827 2.509597 10.488295 10.514155 27 C 8.115600 7.575798 2.480454 9.415110 8.945831 28 C 10.319254 10.143259 3.778283 11.676394 11.521166 29 C 9.436335 8.743970 3.759877 10.718595 10.103329 30 C 10.464984 9.967252 4.270428 11.786438 11.340183 31 C 11.810364 11.184778 5.698907 13.117173 12.547712 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623215 5.466239 5.743389 34 H 2.891723 4.125678 4.780393 4.168581 5.119715 35 H 4.551929 3.838218 4.086939 5.570427 4.988466 36 H 3.353745 2.998931 5.341286 4.134719 3.840107 37 H 4.532378 4.627627 4.294392 5.493422 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216758 39 H 3.351530 1.084177 6.603573 3.866747 2.148513 40 H 2.152476 3.866010 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668799 4.780932 7.095487 4.354113 5.341680 43 H 7.573028 8.328272 2.219346 8.915061 9.581339 44 H 5.759224 4.866043 7.954520 6.319970 5.496431 45 H 9.244675 9.539162 2.743429 10.612910 10.879280 46 H 7.354771 6.618017 2.667357 8.608597 7.975699 47 H 11.249565 11.172439 4.654134 12.615844 12.549387 48 H 9.777729 8.828070 4.627650 11.004653 10.153464 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037199 8.844631 0.000000 24 C 7.818870 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589387 7.946444 0.000000 26 C 8.862936 3.025482 11.097317 1.402697 9.064217 27 C 7.984687 3.773955 9.757049 1.402233 7.758655 28 C 9.902614 4.408293 12.201454 2.424119 9.891013 29 C 9.122044 4.955587 10.990919 2.424830 8.704955 30 C 10.024485 5.215435 12.158398 2.801036 9.731440 31 C 11.251986 6.620271 13.428516 4.229534 10.809421 32 H 4.930826 4.211479 4.838605 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650508 3.870171 34 H 2.644789 4.594467 5.109626 6.045810 4.134127 35 H 6.391992 4.863345 5.725941 4.887794 6.513149 36 H 6.129254 5.779495 4.314445 6.389367 6.559635 37 H 6.991321 4.636315 5.930454 5.351457 7.578925 38 H 3.677036 5.657201 5.118488 5.617436 3.140621 39 H 4.676565 7.271160 3.372597 7.414521 4.264840 40 H 5.005813 8.508706 2.162030 9.979216 6.286145 41 H 5.754881 9.427749 2.144408 9.833105 5.510598 42 H 1.081211 6.934982 5.133610 8.207311 3.148502 43 H 7.603478 1.080668 9.816029 2.946978 8.462063 44 H 3.134424 8.477098 6.176307 8.510963 1.081432 45 H 9.013439 2.728763 11.340493 2.164408 9.441398 46 H 7.380015 4.038002 8.852416 2.146097 7.047827 47 H 10.755468 5.068601 13.191470 3.407417 10.804122 48 H 9.450308 5.897568 11.144758 3.408387 8.807485 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137919 8.072447 7.516550 8.388427 33 H 5.725507 4.966981 6.828977 6.204675 7.040104 34 H 7.068885 6.511082 8.290263 7.818753 8.626453 35 H 6.226424 4.672828 7.165454 5.859223 7.012556 36 H 7.684409 6.353350 8.742047 7.592878 8.706711 37 H 6.512765 5.538053 7.608120 6.788542 7.732876 38 H 6.938073 5.278514 7.794410 6.355112 7.544668 39 H 8.800232 7.018370 9.686724 8.094073 9.376970 40 H 11.145376 10.239274 12.382386 11.570182 12.582159 41 H 11.211814 9.487221 12.145809 10.566717 11.856795 42 H 9.183076 8.533698 10.303080 9.726948 10.555349 43 H 2.918083 4.319907 4.253430 5.319744 5.296388 44 H 9.627889 8.173464 10.343162 8.998738 10.058148 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357883 3.258345 0.000000 34 H 9.988485 2.601624 1.779663 0.000000 35 H 8.253817 3.058795 4.256964 4.739252 0.000000 36 H 9.985150 2.498109 4.714012 4.523974 1.776346 37 H 9.041037 2.475312 4.855034 4.871368 1.774353 38 H 8.712690 4.031751 2.592359 3.460473 3.481579 39 H 10.525763 4.311676 4.524648 4.584619 3.532027 40 H 13.939632 4.492691 6.144237 4.648626 6.441875 41 H 13.001250 5.798416 6.596812 6.120344 5.549362 42 H 11.829079 4.890921 3.587055 2.544328 6.824868 43 H 6.630530 5.144575 4.654978 5.374496 5.920461 44 H 11.039481 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837091 5.912208 7.075683 6.696522 46 H 4.596278 5.570194 4.496222 6.015853 3.807043 47 H 2.674027 8.950327 7.709033 9.123487 8.187720 48 H 2.674470 8.045957 6.706665 8.351594 6.071863 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154007 4.697136 2.411792 0.000000 40 H 4.939458 6.139853 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766566 2.499769 4.298833 42 H 6.393128 7.164721 4.507247 5.345642 4.643438 43 H 6.815850 5.598357 6.650642 8.331594 9.348621 44 H 7.243031 8.325244 3.664403 4.647507 7.102011 45 H 7.999395 6.733036 7.454294 9.302719 11.181023 46 H 5.516838 4.917000 4.383100 6.004443 9.485086 47 H 9.730302 8.526110 8.819265 10.742555 13.283887 48 H 7.835129 7.195737 6.452896 8.072277 11.914036 41 42 43 44 45 41 H 0.000000 42 H 6.217976 0.000000 43 H 10.472934 7.598090 0.000000 44 H 5.773459 4.165658 9.284030 0.000000 45 H 11.648917 9.211010 2.254676 10.087553 0.000000 46 H 8.470175 7.992499 4.791077 7.437646 4.296215 47 H 13.195934 11.108647 4.702317 11.263245 2.453246 48 H 10.512150 10.144074 6.341851 8.983158 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498852711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2839 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002902 -0.000002053 2 9 0.000000415 -0.000002121 -0.000000420 3 9 -0.000000320 0.000001380 0.000000430 4 8 -0.000000335 0.000001453 0.000000629 5 7 0.000000255 -0.000000775 0.000002549 6 7 0.000000230 -0.000000214 -0.000001492 7 7 -0.000000395 0.000000267 0.000004061 8 7 -0.000000204 -0.000000630 0.000005109 9 7 -0.000000394 0.000002163 -0.000000798 10 6 -0.000000053 0.000000145 0.000000225 11 6 0.000000111 -0.000000354 -0.000001505 12 6 0.000000115 -0.000001054 0.000001375 13 6 -0.000000136 0.000000378 0.000000241 14 6 -0.000000135 0.000000992 -0.000002595 15 6 0.000000063 -0.000001078 -0.000001463 16 6 0.000000194 -0.000000679 -0.000000009 17 6 -0.000000336 0.000001889 0.000000690 18 6 0.000000415 -0.000001144 -0.000001455 19 6 0.000000120 -0.000000405 0.000000074 20 6 -0.000000466 0.000002240 0.000000653 21 6 0.000000482 -0.000002109 0.000003895 22 6 0.000000577 -0.000002626 -0.000002057 23 6 -0.000000224 0.000001082 0.000000366 24 6 0.000000100 -0.000000457 -0.000001472 25 6 0.000000074 0.000000116 0.000004799 26 6 0.000000153 -0.000001292 -0.000001785 27 6 -0.000000197 0.000001019 -0.000000843 28 6 0.000000156 -0.000000684 -0.000001351 29 6 -0.000000540 0.000001737 -0.000000930 30 6 -0.000000220 0.000000878 -0.000001070 31 6 -0.000000056 0.000001686 -0.000001037 32 1 0.000000315 -0.000001254 -0.000001852 33 1 0.000000203 -0.000001410 0.000001365 34 1 0.000000455 -0.000002325 0.000000968 35 1 -0.000000307 0.000001919 -0.000002281 36 1 -0.000000218 0.000001477 -0.000002551 37 1 -0.000000019 0.000000655 -0.000003786 38 1 -0.000000305 0.000001385 0.000001741 39 1 -0.000000588 0.000002771 0.000000828 40 1 0.000000249 -0.000001301 -0.000000199 41 1 -0.000000702 0.000003379 0.000000941 42 1 0.000000378 -0.000002765 0.000003566 43 1 0.000000734 -0.000003585 -0.000002171 44 1 -0.000000433 0.000001207 0.000005862 45 1 0.000000574 -0.000002452 -0.000002120 46 1 -0.000000288 0.000001715 -0.000000775 47 1 0.000000346 -0.000001257 -0.000001804 48 1 -0.000000532 0.000002939 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000055 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 21 22 33 DE= 1.68D-11 DEPred=-2.45D-12 R=-6.88D+00 Trust test=-6.88D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00128 0.00267 0.00373 0.00513 Eigenvalues --- 0.00575 0.00991 0.01268 0.01452 0.01513 Eigenvalues --- 0.01806 0.01895 0.01973 0.02067 0.02074 Eigenvalues --- 0.02135 0.02143 0.02167 0.02174 0.02185 Eigenvalues --- 0.02186 0.02206 0.02212 0.02224 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02295 0.02478 Eigenvalues --- 0.02510 0.02524 0.02920 0.03885 0.04250 Eigenvalues --- 0.04853 0.04942 0.05524 0.05616 0.05698 Eigenvalues --- 0.05842 0.05931 0.06534 0.06643 0.07042 Eigenvalues --- 0.07295 0.08194 0.08680 0.09401 0.12393 Eigenvalues --- 0.14655 0.15114 0.15841 0.15962 0.15999 Eigenvalues --- 0.16002 0.16002 0.16004 0.16009 0.16023 Eigenvalues --- 0.16042 0.16066 0.16139 0.17026 0.17366 Eigenvalues --- 0.17800 0.18886 0.20174 0.21991 0.22277 Eigenvalues --- 0.22732 0.22914 0.23487 0.23918 0.24192 Eigenvalues --- 0.24325 0.24659 0.24810 0.24961 0.25006 Eigenvalues --- 0.25123 0.25529 0.25888 0.26714 0.27204 Eigenvalues --- 0.27829 0.28650 0.29320 0.30364 0.31049 Eigenvalues --- 0.32395 0.32991 0.34072 0.34455 0.34521 Eigenvalues --- 0.34529 0.34599 0.34808 0.35081 0.35391 Eigenvalues --- 0.35402 0.35427 0.35465 0.35530 0.35553 Eigenvalues --- 0.35612 0.35707 0.35760 0.35914 0.36093 Eigenvalues --- 0.36455 0.41158 0.41802 0.42472 0.42806 Eigenvalues --- 0.43036 0.44801 0.45261 0.45655 0.46385 Eigenvalues --- 0.46773 0.47444 0.47604 0.47625 0.48173 Eigenvalues --- 0.48841 0.48886 0.49371 0.50218 0.52780 Eigenvalues --- 0.53440 0.54453 0.56437 0.57075 0.61540 Eigenvalues --- 0.65184 0.68274 1.26941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.79920045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42649 0.57351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 -0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 -0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 -0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 -0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 0.00000 1.94124 A16 1.96922 -0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 -0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 -0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 -0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 -0.00000 0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12170 0.00000 -0.00000 0.00000 0.00000 2.12170 A53 2.09471 0.00000 -0.00000 0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 -0.00000 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D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000010 0.000004 NO Predicted change in Energy=-4.141146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702330 2.570468 2 9 0 -3.564999 -1.114183 1.737621 3 9 0 -6.999094 -1.095565 -1.435157 4 8 0 -0.862145 0.280421 -1.255491 5 7 0 -2.126956 2.034444 0.725089 6 7 0 1.548482 -1.023538 0.234882 7 7 0 -1.823597 2.734439 -0.388021 8 7 0 -3.505517 3.733550 0.729339 9 7 0 8.645261 0.941850 -1.674436 10 6 0 -1.552606 -0.212114 -0.136552 11 6 0 -0.885703 -1.564375 0.263640 12 6 0 -1.427516 0.802198 1.023179 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803188 -2.516038 -0.930995 15 6 0 0.477802 -1.384743 0.873808 16 6 0 -3.962325 -0.889776 0.466345 17 6 0 -3.505766 -0.248688 -1.770254 18 6 0 2.649117 -0.969156 1.059424 19 6 0 -5.297603 -1.112389 0.175616 20 6 0 -4.837410 -0.458844 -2.113373 21 6 0 -3.131525 2.640533 1.374647 22 6 0 2.401410 -1.305532 2.367208 23 6 0 -5.712465 -0.887615 -1.128203 24 6 0 3.944255 -0.567406 0.492919 25 6 0 -2.680147 3.741454 -0.342054 26 6 0 5.121809 -0.587478 1.254839 27 6 0 4.012602 -0.151078 -0.844338 28 6 0 6.331137 -0.200163 0.703343 29 6 0 5.217110 0.237884 -1.407383 30 6 0 6.385653 0.216257 -0.634578 31 6 0 7.631343 0.616196 -1.208089 32 1 0 -1.529122 -2.009810 1.028749 33 1 0 -0.369375 1.031724 1.173173 34 1 0 -1.842815 0.403434 1.948690 35 1 0 -0.146161 -2.103334 -1.697953 36 1 0 -1.793756 -2.677176 -1.363977 37 1 0 -0.405018 -3.482863 -0.612494 38 1 0 -1.058667 1.234937 -1.317591 39 1 0 -2.798054 0.078657 -2.523531 40 1 0 -5.985816 -1.448936 0.941718 41 1 0 -5.195618 -0.296144 -3.123578 42 1 0 -3.545620 2.261288 2.298614 43 1 0 3.084232 -1.338168 3.204186 44 1 0 -2.700303 4.504350 -1.108265 45 1 0 5.100808 -0.913965 2.289289 46 1 0 3.102736 -0.136515 -1.433713 47 1 0 7.236257 -0.220271 1.300825 48 1 0 5.259463 0.559802 -2.442508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600762 4.267208 6.291881 0.000000 5 N 5.063943 3.606528 6.180724 2.932412 0.000000 6 N 2.560063 5.330490 8.709493 3.119718 4.806287 7 N 5.921061 4.728925 6.523127 2.774725 1.349457 8 N 7.144552 4.951837 6.341173 4.780279 2.188015 9 N 9.346243 12.843669 15.778281 9.539589 11.090182 10 C 3.853425 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661506 2.958340 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088314 6.376611 2.815841 5.020146 15 C 1.747397 4.142899 7.830639 3.016975 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462166 17 C 6.250051 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252697 9.966287 4.387395 5.651926 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133426 4.649722 21 C 5.945892 3.797044 6.067249 4.199743 1.341055 22 C 1.710911 6.002585 10.142560 5.127376 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631326 11.124446 5.184325 6.609321 25 C 7.062633 5.355859 6.576088 4.014754 2.087749 26 C 4.699993 8.716142 12.426203 6.546962 7.726559 27 C 4.971360 8.063133 11.067907 4.911048 6.703266 28 C 6.074220 9.991930 13.530336 7.470696 8.748330 29 C 6.288586 9.425740 12.288795 6.081301 7.855595 30 C 6.761532 10.315661 13.472685 7.274628 8.810165 31 C 8.186047 11.705960 14.731985 8.500255 10.048533 32 H 2.768401 2.334404 6.068547 3.302691 4.099464 33 H 3.267966 3.890441 7.435181 2.589534 2.072515 34 H 3.397279 2.305131 6.347017 3.353151 2.058671 35 H 4.379797 4.946720 6.931619 2.527982 5.188052 36 H 4.785277 3.898738 5.440781 3.102749 5.164744 37 H 3.825533 4.595559 7.061006 3.845090 5.932527 38 H 5.197537 4.597215 6.382298 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850845 40 H 6.934187 2.570190 2.607899 5.836987 5.203044 41 H 8.351360 5.192241 2.596606 4.754069 5.446151 42 H 5.850909 3.421826 6.093930 4.874067 2.130738 43 H 2.446362 6.812727 11.102063 6.171097 6.684079 44 H 7.997364 6.357254 7.067213 4.608913 3.128953 45 H 4.430975 8.685657 12.661441 7.039093 7.961181 46 H 4.901272 7.447945 10.147253 3.990724 6.059964 47 H 6.773856 10.846981 14.522291 8.507030 9.648055 48 H 7.112382 9.906908 12.410769 6.241886 8.171133 6 7 8 9 10 6 N 0.000000 7 N 5.087369 0.000000 8 N 6.958253 2.252903 0.000000 9 N 7.607399 10.698842 12.696973 0.000000 10 C 3.226936 2.969654 4.486858 10.377533 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579286 2.425268 3.605171 10.428685 1.545785 13 C 4.666534 3.410019 4.383515 11.818159 1.533410 14 C 3.019466 5.376204 7.008327 10.088750 2.549673 15 C 1.298094 4.884292 6.487266 8.866451 2.553124 16 C 5.517287 4.294070 4.653277 12.918553 2.574774 17 C 5.492394 3.693144 4.701722 12.209587 2.546597 18 C 1.376308 5.984721 7.752672 6.861463 4.433728 19 C 6.846918 5.213875 5.196279 14.214290 3.864318 20 C 6.827356 4.717729 5.237473 13.562338 3.841697 21 C 6.052020 2.196928 1.323246 12.283123 3.593647 22 C 2.313833 6.462456 7.935159 7.769896 4.806102 23 C 7.389034 5.365672 5.447591 14.484116 4.329446 24 C 2.452421 6.704204 8.605418 5.392099 5.544181 25 C 6.396820 1.322826 1.352472 11.742141 4.116342 26 C 3.741541 7.872280 9.663239 4.830549 6.828227 27 C 2.828037 6.526535 8.607491 4.831675 5.610367 28 C 4.875571 8.735139 10.594080 3.509015 7.928365 29 C 4.212726 7.539459 9.636881 3.509858 6.902649 30 C 5.068657 8.590333 10.586164 2.591065 7.965393 31 C 6.463134 9.723958 11.726090 1.162565 9.283276 32 H 3.327852 4.960025 6.081280 10.933324 2.142473 33 H 2.963556 2.729713 4.163201 9.454132 2.159293 34 H 4.058853 3.300632 3.916767 11.109306 2.193480 35 H 2.788122 5.285240 7.158647 9.303913 2.827149 36 H 4.057268 5.498996 6.957694 11.052910 2.764283 37 H 3.253073 6.381034 7.968076 10.129824 3.498754 38 H 3.782606 1.922947 4.052168 9.714909 1.932041 39 H 5.264603 3.544453 4.943674 11.507194 2.708017 40 H 7.579329 6.049207 5.749361 15.054186 4.727129 41 H 7.569098 5.295114 5.825791 13.971492 4.711786 42 H 6.403041 3.226026 2.152160 12.889671 4.002481 43 H 3.357720 7.319622 8.675943 7.741090 5.824842 44 H 7.100265 2.102367 2.149252 11.905200 4.950400 45 H 4.105072 8.272015 9.904629 5.631901 7.116545 46 H 2.446779 5.796948 7.957714 5.651584 4.833275 47 H 5.842282 9.677989 11.460585 3.491131 8.905629 48 H 4.842186 7.688934 9.846733 3.492782 7.233088 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818040 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671854 4.444991 5.903708 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823826 20 C 4.742191 4.801620 2.440974 4.680278 6.167010 21 C 4.894825 2.531136 3.606644 6.109612 5.429634 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176065 6.524921 24 C 4.937105 5.568924 7.040526 5.325685 3.581817 25 C 5.633712 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699144 8.332877 6.603243 4.727327 27 C 5.217127 5.830201 7.057441 5.365853 4.119316 28 C 7.357798 7.829670 9.436959 7.676779 5.974431 29 C 6.579117 7.097686 8.327163 6.637396 5.504343 30 C 7.539898 8.008564 9.439473 7.696281 6.304057 31 C 8.914087 9.331457 10.738670 9.001611 7.714351 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230453 3.120611 35 H 2.164542 4.181930 3.539029 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745088 39 H 3.758319 3.870534 2.129939 3.639794 4.941121 40 H 5.146287 5.084519 3.426270 5.612966 6.464294 41 H 5.626457 5.709688 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915532 6.385464 5.613513 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979282 45 H 6.353314 6.867843 8.598600 6.913323 4.857716 46 H 4.563708 5.238386 6.214081 4.601206 3.711200 47 H 8.297506 8.728316 10.419847 8.653569 6.871321 48 H 7.042615 7.535611 8.578720 6.964280 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812396 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286963 6.822393 4.495998 4.968145 22 C 6.654566 7.289049 1.372883 8.007196 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913194 7.792711 1.469597 9.263349 9.160905 25 C 4.872965 4.317712 7.249486 5.538849 5.043199 26 C 9.123300 9.148827 2.509596 10.488299 10.514154 27 C 8.115604 7.575798 2.480454 9.415113 8.945830 28 C 10.319259 10.143259 3.778283 11.676397 11.521165 29 C 9.436339 8.743970 3.759877 10.718597 10.103327 30 C 10.464989 9.967252 4.270428 11.786441 11.340182 31 C 11.810369 11.184778 5.698907 13.117176 12.547711 32 H 2.737015 3.852673 4.305993 3.966693 4.819045 33 H 4.135343 4.487780 3.623224 5.466240 5.743389 34 H 2.891723 4.125677 4.780403 4.168581 5.119714 35 H 4.551924 3.838214 4.086938 5.570421 4.988460 36 H 3.353739 2.998932 5.341285 4.134713 3.840107 37 H 4.532375 4.627628 4.294388 5.493419 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216760 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668795 4.780926 7.095500 4.354108 5.341672 43 H 7.573030 8.328271 2.219346 8.915064 9.581338 44 H 5.759227 4.866042 7.954523 6.319974 5.496431 45 H 9.244679 9.539162 2.743429 10.612914 10.879280 46 H 7.354774 6.618017 2.667357 8.608598 7.975697 47 H 11.249570 11.172439 4.654134 12.615848 12.549386 48 H 9.777733 8.828070 4.627650 11.004655 10.153462 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037195 8.844632 0.000000 24 C 7.818886 2.537353 9.797082 0.000000 25 C 2.088739 7.657309 5.589388 7.946455 0.000000 26 C 8.862953 3.025482 11.097318 1.402697 9.064229 27 C 7.984706 3.773955 9.757048 1.402233 7.758671 28 C 9.902635 4.408293 12.201455 2.424119 9.891028 29 C 9.122068 4.955587 10.990919 2.424830 8.704975 30 C 10.024509 5.215435 12.158399 2.801036 9.731460 31 C 11.252013 6.620272 13.428516 4.229535 10.809444 32 H 4.930824 4.211480 4.838608 5.685552 6.023370 33 H 3.202863 3.816508 6.126076 4.650523 3.870170 34 H 2.644789 4.594472 5.109625 6.045824 4.134127 35 H 6.391990 4.863346 5.725935 4.887791 6.513147 36 H 6.129251 5.779495 4.314441 6.389363 6.559636 37 H 6.991319 4.636316 5.930453 5.351448 7.578925 38 H 3.677035 5.657195 5.118489 5.617438 3.140620 39 H 4.676559 7.271157 3.372597 7.414519 4.264836 40 H 5.005812 8.508710 2.162030 9.979220 6.286148 41 H 5.754874 9.427748 2.144408 9.833103 5.510596 42 H 1.081211 6.934989 5.133603 8.207330 3.148502 43 H 7.603480 1.080668 9.816031 2.946978 8.462059 44 H 3.134424 8.477094 6.176309 8.510972 1.081432 45 H 9.013453 2.728763 11.340495 2.164408 9.441406 46 H 7.380033 4.038002 8.852415 2.146097 7.047843 47 H 10.755490 5.068601 13.191472 3.407417 10.804137 48 H 9.450333 5.897568 11.144757 3.408387 8.807509 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137918 8.072446 7.516549 8.388426 33 H 5.725521 4.967000 6.828993 6.204697 7.040124 34 H 7.068899 6.511098 8.290279 7.818771 8.626471 35 H 6.226421 4.672822 7.165450 5.859216 7.012551 36 H 7.684405 6.353345 8.742042 7.592872 8.706705 37 H 6.512757 5.538041 7.608109 6.788529 7.732864 38 H 6.938075 5.278520 7.794414 6.355120 7.544674 39 H 8.800230 7.018369 9.686722 8.094072 9.376969 40 H 11.145380 10.239277 12.382391 11.570185 12.582163 41 H 11.211812 9.487217 12.145807 10.566713 11.856792 42 H 9.183096 8.533720 10.303104 9.726973 10.555375 43 H 2.918083 4.319907 4.253430 5.319744 5.296388 44 H 9.627898 8.173479 10.343176 8.998758 10.058167 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357904 3.258343 0.000000 34 H 9.988504 2.601623 1.779663 0.000000 35 H 8.253810 3.058795 4.256968 4.739254 0.000000 36 H 9.985144 2.498108 4.714014 4.523972 1.776346 37 H 9.041024 2.475313 4.855035 4.871368 1.774353 38 H 8.712698 4.031751 2.592359 3.460473 3.481579 39 H 10.525762 4.311679 4.524648 4.584618 3.532024 40 H 13.939637 4.492691 6.144238 4.648626 6.441868 41 H 13.001246 5.798419 6.596812 6.120343 5.549357 42 H 11.829108 4.890919 3.587057 2.544329 6.824865 43 H 6.630530 5.144576 4.654976 5.374500 5.920463 44 H 11.039503 6.955053 4.764170 5.186305 7.108647 45 H 4.580028 6.837091 5.912218 7.075695 6.696520 46 H 4.596278 5.570194 4.496242 6.015869 3.807037 47 H 2.674027 8.950327 7.709048 9.123502 8.187716 48 H 2.674470 8.045956 6.706688 8.351612 6.071855 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154012 4.697138 2.411793 0.000000 40 H 4.939450 6.139849 6.048508 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298834 42 H 6.393123 7.164718 4.507246 5.345635 4.643434 43 H 6.815851 5.598359 6.650635 8.331592 9.348626 44 H 7.243033 8.325244 3.664403 4.647504 7.102016 45 H 7.999392 6.733030 7.454294 9.302718 11.181028 46 H 5.516834 4.916989 4.383108 6.004442 9.485088 47 H 9.730298 8.526099 8.819269 10.742553 13.283892 48 H 7.835123 7.195723 6.452907 8.072276 11.914038 41 42 43 44 45 41 H 0.000000 42 H 6.217967 0.000000 43 H 10.472933 7.598097 0.000000 44 H 5.773458 4.165658 9.284023 0.000000 45 H 11.648915 9.211028 2.254676 10.087559 0.000000 46 H 8.470171 7.992519 4.791077 7.437662 4.296215 47 H 13.195932 11.108672 4.702317 11.263259 2.453246 48 H 10.512146 10.144100 6.341851 8.983181 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496135582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3316 551. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002949 -0.000002012 2 9 0.000000447 -0.000002127 -0.000000343 3 9 -0.000000242 0.000001396 0.000000462 4 8 -0.000000305 0.000001341 0.000000624 5 7 0.000000033 -0.000001002 0.000003066 6 7 0.000000042 -0.000000243 -0.000001440 7 7 -0.000000069 0.000000395 0.000003434 8 7 0.000000175 -0.000001142 0.000005198 9 7 -0.000000408 0.000002178 -0.000000788 10 6 0.000000022 0.000000051 0.000000161 11 6 0.000000112 -0.000000351 -0.000001464 12 6 0.000000233 -0.000001308 0.000001339 13 6 -0.000000064 0.000000461 0.000000249 14 6 -0.000000109 0.000001017 -0.000002606 15 6 0.000000342 -0.000001002 -0.000001590 16 6 0.000000058 -0.000000694 0.000000008 17 6 -0.000000401 0.000001876 0.000000597 18 6 0.000000126 -0.000001153 -0.000001716 19 6 0.000000130 -0.000000391 0.000000068 20 6 -0.000000473 0.000002228 0.000000694 21 6 0.000000092 -0.000001504 0.000003831 22 6 0.000000587 -0.000002679 -0.000001850 23 6 -0.000000276 0.000001085 0.000000324 24 6 0.000000171 -0.000000453 -0.000001435 25 6 -0.000000344 0.000000393 0.000005058 26 6 0.000000395 -0.000001291 -0.000001707 27 6 -0.000000164 0.000001104 -0.000001084 28 6 0.000000200 -0.000000580 -0.000001693 29 6 -0.000000192 0.000001763 -0.000000752 30 6 -0.000000117 0.000000927 -0.000001127 31 6 -0.000000471 0.000001537 -0.000000845 32 1 0.000000296 -0.000001247 -0.000001849 33 1 0.000000261 -0.000001366 0.000001361 34 1 0.000000427 -0.000002313 0.000000975 35 1 -0.000000322 0.000001908 -0.000002255 36 1 -0.000000221 0.000001479 -0.000002550 37 1 -0.000000033 0.000000672 -0.000003780 38 1 -0.000000356 0.000001470 0.000001770 39 1 -0.000000563 0.000002767 0.000000821 40 1 0.000000250 -0.000001290 -0.000000210 41 1 -0.000000698 0.000003375 0.000000941 42 1 0.000000501 -0.000002756 0.000003423 43 1 0.000000797 -0.000003585 -0.000002093 44 1 -0.000000374 0.000001123 0.000005860 45 1 0.000000540 -0.000002482 -0.000002095 46 1 -0.000000342 0.000001709 -0.000000748 47 1 0.000000278 -0.000001279 -0.000001806 48 1 -0.000000585 0.000002932 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000001599 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 0.000000033 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 21 22 34 DE= -4.73D-11 DEPred=-4.14D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00074 0.00215 0.00281 0.00365 0.00524 Eigenvalues --- 0.00568 0.00992 0.01261 0.01449 0.01511 Eigenvalues --- 0.01804 0.01895 0.01976 0.02066 0.02074 Eigenvalues --- 0.02135 0.02143 0.02164 0.02175 0.02184 Eigenvalues --- 0.02186 0.02206 0.02212 0.02222 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02293 0.02477 Eigenvalues --- 0.02512 0.02526 0.02919 0.03886 0.04276 Eigenvalues --- 0.04847 0.04934 0.05521 0.05612 0.05695 Eigenvalues --- 0.05847 0.05916 0.06540 0.06650 0.07040 Eigenvalues --- 0.07293 0.08174 0.08608 0.09389 0.12372 Eigenvalues --- 0.14408 0.15013 0.15825 0.15962 0.16001 Eigenvalues --- 0.16002 0.16003 0.16007 0.16008 0.16031 Eigenvalues --- 0.16047 0.16066 0.16133 0.16969 0.17368 Eigenvalues --- 0.17787 0.18886 0.20110 0.21949 0.22221 Eigenvalues --- 0.22653 0.22850 0.23443 0.23885 0.24148 Eigenvalues --- 0.24275 0.24653 0.24864 0.24945 0.25010 Eigenvalues --- 0.25136 0.25530 0.25887 0.26654 0.27137 Eigenvalues --- 0.27795 0.28606 0.29324 0.30234 0.31020 Eigenvalues --- 0.32420 0.32939 0.33766 0.34453 0.34503 Eigenvalues --- 0.34529 0.34595 0.34793 0.35049 0.35388 Eigenvalues --- 0.35403 0.35420 0.35470 0.35472 0.35542 Eigenvalues --- 0.35602 0.35623 0.35764 0.35948 0.36061 Eigenvalues --- 0.36367 0.41294 0.41898 0.42465 0.42788 Eigenvalues --- 0.42998 0.44526 0.45223 0.45668 0.46313 Eigenvalues --- 0.46746 0.47132 0.47588 0.47646 0.47998 Eigenvalues --- 0.48790 0.48914 0.49374 0.50138 0.52506 Eigenvalues --- 0.53449 0.54519 0.56460 0.56944 0.61220 Eigenvalues --- 0.64933 0.68132 1.26884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.95198728D-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= 7.36068722D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 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0.00000 0.00381 D104 -3.13139 -0.00000 0.00000 0.00000 0.00000 -3.13139 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D108 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.663794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702359 2.570463 2 9 0 -3.564993 -1.114165 1.737630 3 9 0 -6.999103 -1.095553 -1.435132 4 8 0 -0.862146 0.280401 -1.255506 5 7 0 -2.126937 2.034443 0.725071 6 7 0 1.548477 -1.023545 0.234882 7 7 0 -1.823583 2.734428 -0.388048 8 7 0 -3.505484 3.733561 0.729321 9 7 0 8.645246 0.941901 -1.674413 10 6 0 -1.552604 -0.212123 -0.136560 11 6 0 -0.885707 -1.564386 0.263638 12 6 0 -1.427503 0.802195 1.023164 13 6 0 -3.028602 -0.454412 -0.474304 14 6 0 -0.803196 -2.516054 -0.930993 15 6 0 0.477799 -1.384757 0.873806 16 6 0 -3.962324 -0.889766 0.466354 17 6 0 -3.505772 -0.248700 -1.770252 18 6 0 2.649112 -0.969169 1.059424 19 6 0 -5.297605 -1.112373 0.175633 20 6 0 -4.837418 -0.458851 -2.113364 21 6 0 -3.131495 2.640545 1.374634 22 6 0 2.401408 -1.305558 2.367205 23 6 0 -5.712472 -0.887608 -1.128186 24 6 0 3.944249 -0.567407 0.492922 25 6 0 -2.680125 3.741450 -0.342080 26 6 0 5.121807 -0.587503 1.254836 27 6 0 4.012590 -0.151043 -0.844324 28 6 0 6.331133 -0.200175 0.703344 29 6 0 5.217096 0.237933 -1.407364 30 6 0 6.385642 0.216283 -0.634565 31 6 0 7.631330 0.616235 -1.208071 32 1 0 -1.529128 -2.009814 1.028748 33 1 0 -0.369359 1.031716 1.173150 34 1 0 -1.842799 0.403439 1.948679 35 1 0 -0.146165 -2.103357 -1.697951 36 1 0 -1.793764 -2.677188 -1.363976 37 1 0 -0.405032 -3.482880 -0.612487 38 1 0 -1.058664 1.234917 -1.317611 39 1 0 -2.798061 0.078633 -2.523536 40 1 0 -5.985817 -1.448909 0.941741 41 1 0 -5.195631 -0.296157 -3.123568 42 1 0 -3.545583 2.261310 2.298608 43 1 0 3.084230 -1.338198 3.204182 44 1 0 -2.700283 4.504340 -1.108296 45 1 0 5.100811 -0.914021 2.289276 46 1 0 3.102720 -0.136462 -1.433694 47 1 0 7.236256 -0.220302 1.300821 48 1 0 5.259444 0.559879 -2.442480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743883 4.675455 0.000000 4 O 4.600773 4.267208 6.291880 0.000000 5 N 5.063957 3.606525 6.180724 2.932413 0.000000 6 N 2.560063 5.330482 8.709492 3.119717 4.806271 7 N 5.921078 4.728921 6.523124 2.774725 1.349457 8 N 7.144565 4.951836 6.341180 4.780281 2.188015 9 N 9.346242 12.843652 15.778280 9.539579 11.090135 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661519 2.958338 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088321 6.376617 2.815838 5.020146 15 C 1.747397 4.142895 7.830638 3.016980 4.300895 16 C 5.223970 1.350692 3.588875 3.734327 3.462164 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252688 9.966286 4.387398 5.651913 19 C 6.530853 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649724 21 C 5.945903 3.797043 6.067257 4.199745 1.341055 22 C 1.710911 6.002577 10.142557 5.127385 5.861580 23 C 7.490144 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631315 11.124445 5.184323 6.609298 25 C 7.062649 5.355855 6.576088 4.014755 2.087749 26 C 4.699993 8.716133 12.426203 6.546966 7.726548 27 C 4.971360 8.063117 11.067906 4.911035 6.703218 28 C 6.074220 9.991919 13.530335 7.470696 8.748311 29 C 6.288586 9.425723 12.288795 6.081286 7.855542 30 C 6.761532 10.315646 13.472685 7.274621 8.810126 31 C 8.186046 11.705944 14.731984 8.500246 10.048489 32 H 2.768400 2.334405 6.068542 3.302691 4.099465 33 H 3.267985 3.890440 7.435181 2.589533 2.072515 34 H 3.397287 2.305129 6.347017 3.353151 2.058671 35 H 4.379790 4.946727 6.931631 2.527981 5.188052 36 H 4.785272 3.898750 5.440789 3.102742 5.164744 37 H 3.825521 4.595565 7.061009 3.845089 5.932526 38 H 5.197552 4.597213 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323011 3.850849 40 H 6.934182 2.570191 2.607898 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754068 5.446155 42 H 5.850916 3.421828 6.093943 4.874070 2.130738 43 H 2.446362 6.812719 11.102059 6.171107 6.684083 44 H 7.997381 6.357250 7.067211 4.608913 3.128953 45 H 4.430975 8.685651 12.661441 7.039103 7.961188 46 H 4.901271 7.447927 10.147251 3.990700 6.059902 47 H 6.773856 10.846971 14.522292 8.507034 9.648044 48 H 7.112381 9.906889 12.410769 6.241865 8.171067 6 7 8 9 10 6 N 0.000000 7 N 5.087356 0.000000 8 N 6.958236 2.252903 0.000000 9 N 7.607399 10.698798 12.696911 0.000000 10 C 3.226930 2.969653 4.486860 10.377519 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579269 2.425268 3.605171 10.428648 1.545785 13 C 4.666530 3.410016 4.383520 11.818150 1.533410 14 C 3.019473 5.376202 7.008330 10.088765 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517283 4.294066 4.653279 12.918542 2.574774 17 C 5.492393 3.693143 4.701731 12.209585 2.546597 18 C 1.376308 5.984715 7.752657 6.861463 4.433725 19 C 6.846915 5.213871 5.196282 14.214282 3.864318 20 C 6.827356 4.717727 5.237483 13.562338 3.841697 21 C 6.052002 2.196928 1.323246 12.283066 3.593650 22 C 2.313833 6.462465 7.935159 7.769895 4.806105 23 C 7.389033 5.365669 5.447598 14.484113 4.329446 24 C 2.452421 6.704186 8.605390 5.392099 5.544174 25 C 6.396806 1.322826 1.352472 11.742087 4.116343 26 C 3.741541 7.872277 9.663225 4.830548 6.828225 27 C 2.828038 6.526488 8.607435 4.831675 5.610351 28 C 4.875571 8.735126 10.594054 3.509015 7.928360 29 C 4.212726 7.539407 9.636817 3.509858 6.902632 30 C 5.068657 8.590298 10.586114 2.591064 7.965381 31 C 6.463134 9.723918 11.726033 1.162565 9.283262 32 H 3.327853 4.960026 6.081282 10.933325 2.142472 33 H 2.963534 2.729714 4.163200 9.454088 2.159292 34 H 4.058834 3.300632 3.916767 11.109268 2.193480 35 H 2.788127 5.285238 7.158651 9.303927 2.827150 36 H 4.057272 5.498992 6.957699 11.052923 2.764281 37 H 3.253085 6.381033 7.968078 10.129852 3.498754 38 H 3.782601 1.922946 4.052170 9.714888 1.932041 39 H 5.264604 3.544455 4.943685 11.507194 2.708017 40 H 7.579325 6.049201 5.749362 15.054177 4.727129 41 H 7.569099 5.295113 5.825803 13.971496 4.711786 42 H 6.403021 3.226026 2.152159 12.889610 4.002484 43 H 3.357720 7.319634 8.675944 7.741088 5.824846 44 H 7.100253 2.102367 2.149253 11.905146 4.950400 45 H 4.105071 8.272030 9.904634 5.631900 7.116548 46 H 2.446781 5.796883 7.957643 5.651584 4.833252 47 H 5.842282 9.677985 11.460568 3.491130 8.905627 48 H 4.842187 7.688864 9.846651 3.492782 7.233066 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901187 3.067795 0.000000 15 C 1.504566 2.904348 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818047 4.486170 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444979 5.903705 4.274699 2.218507 19 C 4.435866 4.400179 2.450247 4.836802 5.823824 20 C 4.742190 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606649 6.109616 5.429630 22 C 3.911152 4.572704 6.187376 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937105 5.568903 7.040521 5.325692 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142382 26 C 6.166604 6.699134 8.332875 6.603243 4.727326 27 C 5.217128 5.830161 7.057431 5.365872 4.119316 28 C 7.357798 7.829653 9.436955 7.676784 5.974430 29 C 6.579118 7.097644 8.327153 6.637416 5.504343 30 C 7.539899 8.008533 9.439466 7.696294 6.304057 31 C 8.914088 9.331423 10.738662 9.001625 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578105 34 H 2.761834 1.089980 2.830704 4.230453 3.120604 35 H 2.164542 4.181928 3.539036 1.090978 2.742198 36 H 2.170719 4.235408 2.693895 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779487 3.745092 39 H 3.758317 3.870536 2.129939 3.639791 4.941123 40 H 5.146288 5.084518 3.426270 5.612975 6.464291 41 H 5.626456 5.709689 3.426319 5.387839 7.025087 42 H 5.084485 2.870895 3.915540 6.385469 5.613507 43 H 4.945540 5.449207 7.188814 5.796473 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353312 6.867846 8.598602 6.913316 4.857714 46 H 4.563710 5.238334 6.214068 4.601234 3.711201 47 H 8.297505 8.728305 10.419846 8.653569 6.871321 48 H 7.042617 7.535559 8.578706 6.964306 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638459 6.812397 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738763 4.286972 6.822376 4.496002 4.968154 22 C 6.654562 7.289052 1.372883 8.007191 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792711 1.469597 9.263343 9.160906 25 C 4.872963 4.317716 7.249477 5.538847 5.043202 26 C 9.123295 9.148829 2.509596 10.488295 10.514157 27 C 8.115593 7.575794 2.480454 9.415105 8.945829 28 C 10.319252 10.143261 3.778283 11.676392 11.521167 29 C 9.436328 8.743965 3.759877 10.718589 10.103326 30 C 10.464979 9.967250 4.270427 11.786434 11.340183 31 C 11.810359 11.184776 5.698907 13.117168 12.547711 32 H 2.737013 3.852668 4.305994 3.966689 4.819039 33 H 4.135342 4.487780 3.623209 5.466239 5.743389 34 H 2.891722 4.125678 4.780387 4.168581 5.119715 35 H 4.551933 3.838221 4.086940 5.570431 4.988469 36 H 3.353749 2.998930 5.341287 4.134724 3.840108 37 H 4.532380 4.627627 4.294395 5.493424 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603574 3.866747 2.148513 40 H 2.152477 3.866009 8.649047 1.083426 3.410674 41 H 3.841999 2.165488 8.915737 3.400197 1.084112 42 H 3.668802 4.780937 7.095479 4.354118 5.341685 43 H 7.573026 8.328273 2.219346 8.915059 9.581339 44 H 5.759224 4.866045 7.954517 6.319971 5.496433 45 H 9.244677 9.539166 2.743429 10.612911 10.879284 46 H 7.354761 6.618009 2.667357 8.608589 7.975694 47 H 11.249565 11.172442 4.654134 12.615844 12.549390 48 H 9.777719 8.828063 4.627650 11.004646 10.153460 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037203 8.844630 0.000000 24 C 7.818857 2.537353 9.797080 0.000000 25 C 2.088739 7.657315 5.589389 7.946433 0.000000 26 C 8.862937 3.025482 11.097318 1.402697 9.064222 27 C 7.984653 3.773954 9.757045 1.402233 7.758619 28 C 9.902608 4.408293 12.201454 2.424119 9.891010 29 C 9.122008 4.955586 10.990916 2.424830 8.704916 30 C 10.024462 5.215434 12.158397 2.801036 9.731418 31 C 11.251960 6.620271 13.428514 4.229534 10.809395 32 H 4.930827 4.211479 4.838603 5.685552 6.023371 33 H 3.202862 3.816511 6.126076 4.650496 3.870171 34 H 2.644789 4.594467 5.109625 6.045800 4.134127 35 H 6.391993 4.863343 5.725945 4.887796 6.513148 36 H 6.129257 5.779494 4.314448 6.389369 6.559635 37 H 6.991322 4.636313 5.930455 5.351463 7.578925 38 H 3.677037 5.657206 5.118488 5.617432 3.140621 39 H 4.676569 7.271162 3.372597 7.414522 4.264843 40 H 5.005815 8.508703 2.162030 9.979213 6.286145 41 H 5.754885 9.427750 2.144408 9.833106 5.510601 42 H 1.081211 6.934980 5.133615 8.207297 3.148502 43 H 7.603478 1.080668 9.816028 2.946978 8.462067 44 H 3.134424 8.477102 6.176308 8.510953 1.081432 45 H 9.013455 2.728764 11.340495 2.164408 9.441419 46 H 7.379967 4.038001 8.852410 2.146097 7.047774 47 H 10.755471 5.068601 13.191472 3.407417 10.804129 48 H 9.450258 5.897567 11.144753 3.408387 8.807430 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137921 8.072446 7.516552 8.388428 33 H 5.725509 4.966950 6.828972 6.204645 7.040086 34 H 7.068884 6.511059 8.290258 7.818730 8.626438 35 H 6.226419 4.672842 7.165452 5.859236 7.012562 36 H 7.684405 6.353361 8.742045 7.592889 8.706716 37 H 6.512761 5.538074 7.608119 6.788564 7.732888 38 H 6.938078 5.278494 7.794412 6.355093 7.544659 39 H 8.800235 7.018366 9.686726 8.094069 9.376970 40 H 11.145374 10.239269 12.382384 11.570177 12.582155 41 H 11.211817 9.487220 12.145812 10.566716 11.856796 42 H 9.183074 8.533665 10.303072 9.726912 10.555325 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627895 8.173428 10.343161 8.998698 10.058126 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357863 3.258346 0.000000 34 H 9.988468 2.601626 1.779663 0.000000 35 H 8.253823 3.058795 4.256961 4.739252 0.000000 36 H 9.985157 2.498109 4.714011 4.523975 1.776346 37 H 9.041050 2.475312 4.855033 4.871368 1.774353 38 H 8.712679 4.031751 2.592359 3.460473 3.481578 39 H 10.525762 4.311673 4.524649 4.584619 3.532028 40 H 13.939628 4.492690 6.144237 4.648625 6.441880 41 H 13.001251 5.798413 6.596813 6.120344 5.549365 42 H 11.829052 4.890924 3.587054 2.544328 6.824869 43 H 6.630529 5.144575 4.654982 5.374496 5.920459 44 H 11.039454 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837089 5.912223 7.075692 6.696511 46 H 4.596277 5.570197 4.496177 6.015821 3.807068 47 H 2.674027 8.950326 7.709035 9.123487 8.187715 48 H 2.674470 8.045959 6.706626 8.351563 6.071882 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980840 4.814773 0.000000 39 H 3.154004 4.697134 2.411793 0.000000 40 H 4.939464 6.139855 6.048506 4.950082 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393133 7.164723 4.507248 5.345646 4.643442 43 H 6.815848 5.598354 6.650647 8.331597 9.348618 44 H 7.243030 8.325244 3.664403 4.647509 7.102011 45 H 7.999386 6.733021 7.454307 9.302725 11.181023 46 H 5.516857 4.917034 4.383067 6.004435 9.485079 47 H 9.730298 8.526104 8.819272 10.742560 13.283886 48 H 7.835146 7.195767 6.452867 8.072270 11.914028 41 42 43 44 45 41 H 0.000000 42 H 6.217981 0.000000 43 H 10.472935 7.598089 0.000000 44 H 5.773462 4.165658 9.284035 0.000000 45 H 11.648920 9.211023 2.254679 10.087576 0.000000 46 H 8.470172 7.992454 4.791075 7.437592 4.296215 47 H 13.195938 11.108647 4.702318 11.263254 2.453246 48 H 10.512148 10.144027 6.341849 8.983099 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501768937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2501 987. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002958 -0.000002036 2 9 0.000000419 -0.000002134 -0.000000336 3 9 -0.000000315 0.000001382 0.000000422 4 8 -0.000000286 0.000001424 0.000000615 5 7 0.000000092 -0.000000820 0.000002834 6 7 0.000000091 -0.000000257 -0.000001481 7 7 -0.000000258 0.000000263 0.000003843 8 7 -0.000000172 -0.000000883 0.000005215 9 7 -0.000000359 0.000002174 -0.000000823 10 6 -0.000000097 0.000000120 0.000000278 11 6 0.000000104 -0.000000377 -0.000001507 12 6 0.000000193 -0.000001172 0.000001357 13 6 -0.000000133 0.000000380 0.000000249 14 6 -0.000000136 0.000000998 -0.000002599 15 6 0.000000145 -0.000000978 -0.000001545 16 6 0.000000176 -0.000000652 -0.000000150 17 6 -0.000000337 0.000001889 0.000000697 18 6 0.000000379 -0.000001185 -0.000001495 19 6 0.000000080 -0.000000408 0.000000046 20 6 -0.000000443 0.000002247 0.000000650 21 6 0.000000428 -0.000001900 0.000003794 22 6 0.000000534 -0.000002598 -0.000001945 23 6 -0.000000222 0.000001065 0.000000444 24 6 0.000000135 -0.000000454 -0.000001445 25 6 -0.000000002 0.000000261 0.000004863 26 6 0.000000321 -0.000001280 -0.000001723 27 6 -0.000000182 0.000001072 -0.000001010 28 6 0.000000155 -0.000000602 -0.000001605 29 6 -0.000000274 0.000001740 -0.000000789 30 6 -0.000000059 0.000000934 -0.000001162 31 6 -0.000000465 0.000001553 -0.000000837 32 1 0.000000330 -0.000001240 -0.000001855 33 1 0.000000212 -0.000001396 0.000001361 34 1 0.000000454 -0.000002294 0.000000956 35 1 -0.000000313 0.000001908 -0.000002279 36 1 -0.000000205 0.000001476 -0.000002545 37 1 -0.000000022 0.000000656 -0.000003795 38 1 -0.000000327 0.000001427 0.000001725 39 1 -0.000000591 0.000002779 0.000000829 40 1 0.000000267 -0.000001301 -0.000000194 41 1 -0.000000710 0.000003380 0.000000929 42 1 0.000000429 -0.000002743 0.000003483 43 1 0.000000757 -0.000003579 -0.000002163 44 1 -0.000000421 0.000001203 0.000005849 45 1 0.000000550 -0.000002465 -0.000002106 46 1 -0.000000323 0.000001703 -0.000000770 47 1 0.000000288 -0.000001275 -0.000001786 48 1 -0.000000585 0.000002917 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005849 RMS 0.000001598 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 0.000000036 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 21 22 35 DE= 3.00D-11 DEPred=-3.66D-12 R=-8.19D+00 Trust test=-8.19D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00083 0.00126 0.00271 0.00373 0.00511 Eigenvalues --- 0.00575 0.00990 0.01263 0.01451 0.01514 Eigenvalues --- 0.01808 0.01898 0.01975 0.02067 0.02074 Eigenvalues --- 0.02135 0.02143 0.02167 0.02174 0.02185 Eigenvalues --- 0.02187 0.02206 0.02212 0.02224 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02296 0.02478 Eigenvalues --- 0.02513 0.02524 0.02920 0.03883 0.04246 Eigenvalues --- 0.04844 0.04944 0.05523 0.05617 0.05698 Eigenvalues --- 0.05852 0.05923 0.06542 0.06664 0.07040 Eigenvalues --- 0.07295 0.08187 0.08683 0.09396 0.12393 Eigenvalues --- 0.14654 0.15134 0.15854 0.15962 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16030 Eigenvalues --- 0.16033 0.16080 0.16122 0.17024 0.17384 Eigenvalues --- 0.17799 0.18884 0.20166 0.21996 0.22274 Eigenvalues --- 0.22736 0.22906 0.23475 0.23911 0.24206 Eigenvalues --- 0.24303 0.24663 0.24841 0.24969 0.25010 Eigenvalues --- 0.25125 0.25550 0.25894 0.26711 0.27203 Eigenvalues --- 0.27874 0.28649 0.29333 0.30375 0.31068 Eigenvalues --- 0.32429 0.32996 0.34059 0.34454 0.34522 Eigenvalues --- 0.34530 0.34612 0.34803 0.35086 0.35400 Eigenvalues --- 0.35405 0.35431 0.35474 0.35533 0.35546 Eigenvalues --- 0.35604 0.35638 0.35768 0.35981 0.36091 Eigenvalues --- 0.36468 0.41432 0.41959 0.42472 0.42812 Eigenvalues --- 0.43029 0.44797 0.45293 0.45670 0.46361 Eigenvalues --- 0.46762 0.47288 0.47590 0.47645 0.48062 Eigenvalues --- 0.48907 0.48925 0.49366 0.50194 0.52433 Eigenvalues --- 0.53447 0.54547 0.56467 0.57064 0.61438 Eigenvalues --- 0.65074 0.68215 1.26952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.53128423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28328 0.71672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 0.00000 2.49978 R13 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0.00000 -0.00000 0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 -0.00000 0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 -0.00000 -0.00000 -0.00000 0.01068 D103 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00380 D104 -3.13139 0.00000 -0.00000 -0.00000 -0.00000 -3.13139 D105 3.13811 0.00000 0.00000 -0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D107 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D112 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 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=-9.632542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702348 2.570464 2 9 0 -3.564996 -1.114175 1.737625 3 9 0 -6.999099 -1.095556 -1.435144 4 8 0 -0.862145 0.280412 -1.255499 5 7 0 -2.126946 2.034443 0.725082 6 7 0 1.548479 -1.023542 0.234881 7 7 0 -1.823591 2.734434 -0.388033 8 7 0 -3.505500 3.733555 0.729335 9 7 0 8.645254 0.941875 -1.674424 10 6 0 -1.552605 -0.212118 -0.136556 11 6 0 -0.885705 -1.564381 0.263637 12 6 0 -1.427509 0.802195 1.023172 13 6 0 -3.028601 -0.454410 -0.474305 14 6 0 -0.803192 -2.516045 -0.930997 15 6 0 0.477800 -1.384751 0.873805 16 6 0 -3.962325 -0.889771 0.466349 17 6 0 -3.505770 -0.248693 -1.770253 18 6 0 2.649114 -0.969163 1.059423 19 6 0 -5.297604 -1.112380 0.175625 20 6 0 -4.837415 -0.458845 -2.113368 21 6 0 -3.131508 2.640538 1.374644 22 6 0 2.401408 -1.305547 2.367205 23 6 0 -5.712469 -0.887609 -1.128195 24 6 0 3.944252 -0.567407 0.492920 25 6 0 -2.680136 3.741452 -0.342063 26 6 0 5.121806 -0.587479 1.254841 27 6 0 4.012598 -0.151072 -0.844335 28 6 0 6.331133 -0.200158 0.703347 29 6 0 5.217105 0.237897 -1.407377 30 6 0 6.385648 0.216270 -0.634571 31 6 0 7.631337 0.616215 -1.208080 32 1 0 -1.529125 -2.009813 1.028746 33 1 0 -0.369366 1.031718 1.173161 34 1 0 -1.842806 0.403435 1.948685 35 1 0 -0.146163 -2.103344 -1.697954 36 1 0 -1.793760 -2.677180 -1.363980 37 1 0 -0.405026 -3.482871 -0.612494 38 1 0 -1.058666 1.234928 -1.317601 39 1 0 -2.798058 0.078647 -2.523534 40 1 0 -5.985817 -1.448921 0.941729 41 1 0 -5.195625 -0.296148 -3.123573 42 1 0 -3.545599 2.261297 2.298615 43 1 0 3.084230 -1.338186 3.204183 44 1 0 -2.700294 4.504346 -1.108275 45 1 0 5.100805 -0.913972 2.289289 46 1 0 3.102732 -0.136509 -1.433710 47 1 0 7.236253 -0.220266 1.300830 48 1 0 5.259457 0.559820 -2.442500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063949 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709493 3.119718 4.806279 7 N 5.921070 4.728922 6.523124 2.774725 1.349457 8 N 7.144558 4.951835 6.341176 4.780281 2.188015 9 N 9.346242 12.843660 15.778281 9.539584 11.090158 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088318 6.376615 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016978 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252692 9.966286 4.387396 5.651919 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133425 4.649723 21 C 5.945896 3.797043 6.067253 4.199744 1.341055 22 C 1.710911 6.002580 10.142558 5.127381 5.861577 23 C 7.490145 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631320 11.124446 5.184324 6.609308 25 C 7.062641 5.355856 6.576086 4.014755 2.087749 26 C 4.699993 8.716135 12.426202 6.546962 7.726547 27 C 4.971360 8.063127 11.067908 4.911045 6.703248 28 C 6.074220 9.991923 13.530335 7.470695 8.748314 29 C 6.288587 9.425733 12.288796 6.081296 7.855574 30 C 6.761532 10.315654 13.472685 7.274625 8.810145 31 C 8.186046 11.705951 14.731985 8.500250 10.048511 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267976 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946724 6.931626 2.527982 5.188052 36 H 4.785275 3.898745 5.440786 3.102745 5.164744 37 H 3.825527 4.595563 7.061008 3.845089 5.932527 38 H 5.197545 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934184 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850911 3.421826 6.093938 4.874069 2.130738 43 H 2.446362 6.812722 11.102061 6.171102 6.684080 44 H 7.997373 6.357250 7.067210 4.608914 3.128953 45 H 4.430975 8.685650 12.661440 7.039095 7.961173 46 H 4.901272 7.447939 10.147254 3.990719 6.059946 47 H 6.773856 10.846973 14.522290 8.507029 9.648040 48 H 7.112382 9.906901 12.410771 6.241880 8.171110 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698821 12.696942 0.000000 10 C 3.226933 2.969654 4.486859 10.377526 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428666 1.545785 13 C 4.666532 3.410017 4.383517 11.818155 1.533410 14 C 3.019470 5.376203 7.008329 10.088757 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294067 4.653278 12.918547 2.574774 17 C 5.492394 3.693143 4.701727 12.209587 2.546597 18 C 1.376308 5.984718 7.752663 6.861463 4.433726 19 C 6.846916 5.213872 5.196279 14.214286 3.864318 20 C 6.827356 4.717727 5.237478 13.562339 3.841697 21 C 6.052010 2.196928 1.323246 12.283094 3.593649 22 C 2.313833 6.462461 7.935158 7.769896 4.806103 23 C 7.389034 5.365669 5.447594 14.484115 4.329446 24 C 2.452421 6.704195 8.605403 5.392099 5.544177 25 C 6.396813 1.322826 1.352472 11.742115 4.116343 26 C 3.741542 7.872273 9.663224 4.830548 6.828224 27 C 2.828037 6.526519 8.607471 4.831675 5.610361 28 C 4.875572 8.735128 10.594060 3.509015 7.928360 29 C 4.212726 7.539440 9.636856 3.509857 6.902642 30 C 5.068657 8.590316 10.586139 2.591064 7.965387 31 C 6.463134 9.723939 11.726061 1.162565 9.283269 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963544 2.729714 4.163201 9.454109 2.159293 34 H 4.058842 3.300632 3.916767 11.109285 2.193480 35 H 2.788124 5.285240 7.158650 9.303919 2.827150 36 H 4.057270 5.498993 6.957697 11.052916 2.764282 37 H 3.253079 6.381034 7.968077 10.129839 3.498754 38 H 3.782604 1.922947 4.052169 9.714899 1.932041 39 H 5.264604 3.544454 4.943681 11.507195 2.708017 40 H 7.579327 6.049202 5.749360 15.054182 4.727129 41 H 7.569099 5.295113 5.825798 13.971495 4.711786 42 H 6.403030 3.226026 2.152159 12.889639 4.002483 43 H 3.357720 7.319628 8.675942 7.741089 5.824844 44 H 7.100260 2.102367 2.149253 11.905175 4.950400 45 H 4.105072 8.272012 9.904617 5.631900 7.116543 46 H 2.446779 5.796931 7.957693 5.651584 4.833268 47 H 5.842283 9.677979 11.460565 3.491130 8.905625 48 H 4.842186 7.688911 9.846705 3.492782 7.233080 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444984 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606647 6.109614 5.429632 22 C 3.911152 4.572702 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176069 6.524920 24 C 4.937105 5.568912 7.040524 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166605 6.699133 8.332874 6.603246 4.727327 27 C 5.217127 5.830185 7.057438 5.365859 4.119316 28 C 7.357798 7.829656 9.436956 7.676784 5.974431 29 C 6.579117 7.097668 8.327160 6.637403 5.504343 30 C 7.539898 8.008548 9.439470 7.696287 6.304057 31 C 8.914087 9.331439 10.738666 9.001617 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612972 6.464292 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915537 6.385467 5.613509 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353314 6.867835 8.598599 6.913326 4.857716 46 H 4.563708 5.238369 6.214078 4.601213 3.711200 47 H 8.297506 8.728303 10.419844 8.653573 6.871321 48 H 7.042615 7.535592 8.578716 6.964288 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286969 6.822383 4.496000 4.968150 22 C 6.654564 7.289050 1.372883 8.007193 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792711 1.469597 9.263346 9.160905 25 C 4.872963 4.317714 7.249481 5.538847 5.043200 26 C 9.123296 9.148827 2.509597 10.488296 10.514155 27 C 8.115600 7.575798 2.480454 9.415110 8.945831 28 C 10.319254 10.143259 3.778283 11.676394 11.521166 29 C 9.436335 8.743969 3.759877 10.718594 10.103329 30 C 10.464984 9.967252 4.270428 11.786438 11.340183 31 C 11.810364 11.184778 5.698907 13.117172 12.547712 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623215 5.466239 5.743389 34 H 2.891723 4.125678 4.780393 4.168581 5.119715 35 H 4.551930 3.838218 4.086939 5.570427 4.988466 36 H 3.353745 2.998931 5.341286 4.134720 3.840107 37 H 4.532378 4.627627 4.294392 5.493422 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216758 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668799 4.780933 7.095487 4.354113 5.341680 43 H 7.573028 8.328272 2.219346 8.915061 9.581338 44 H 5.759224 4.866043 7.954520 6.319971 5.496431 45 H 9.244675 9.539162 2.743429 10.612910 10.879281 46 H 7.354771 6.618016 2.667357 8.608597 7.975698 47 H 11.249566 11.172439 4.654134 12.615844 12.549387 48 H 9.777729 8.828070 4.627650 11.004653 10.153464 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037199 8.844631 0.000000 24 C 7.818870 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589387 7.946444 0.000000 26 C 8.862937 3.025482 11.097317 1.402697 9.064218 27 C 7.984686 3.773955 9.757048 1.402233 7.758654 28 C 9.902614 4.408293 12.201454 2.424119 9.891013 29 C 9.122043 4.955587 10.990919 2.424830 8.704954 30 C 10.024484 5.215435 12.158398 2.801036 9.731439 31 C 11.251986 6.620271 13.428515 4.229534 10.809420 32 H 4.930826 4.211479 4.838605 5.685552 6.023371 33 H 3.202862 3.816509 6.126076 4.650508 3.870171 34 H 2.644789 4.594467 5.109626 6.045810 4.134127 35 H 6.391992 4.863345 5.725941 4.887794 6.513149 36 H 6.129254 5.779495 4.314445 6.389367 6.559635 37 H 6.991321 4.636315 5.930454 5.351457 7.578925 38 H 3.677036 5.657201 5.118488 5.617436 3.140621 39 H 4.676565 7.271160 3.372597 7.414521 4.264840 40 H 5.005813 8.508706 2.162030 9.979216 6.286145 41 H 5.754881 9.427749 2.144408 9.833105 5.510598 42 H 1.081211 6.934982 5.133610 8.207311 3.148502 43 H 7.603477 1.080668 9.816029 2.946978 8.462063 44 H 3.134424 8.477098 6.176307 8.510963 1.081432 45 H 9.013440 2.728763 11.340493 2.164408 9.441400 46 H 7.380013 4.038002 8.852415 2.146097 7.047825 47 H 10.755469 5.068601 13.191471 3.407417 10.804123 48 H 9.450306 5.897568 11.144757 3.408387 8.807484 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137919 8.072447 7.516550 8.388427 33 H 5.725508 4.966980 6.828977 6.204675 7.040104 34 H 7.068886 6.511082 8.290263 7.818753 8.626453 35 H 6.226423 4.672828 7.165453 5.859223 7.012556 36 H 7.684408 6.353350 8.742046 7.592878 8.706710 37 H 6.512765 5.538053 7.608119 6.788543 7.732877 38 H 6.938073 5.278513 7.794410 6.355111 7.544667 39 H 8.800232 7.018370 9.686724 8.094072 9.376970 40 H 11.145376 10.239274 12.382386 11.570182 12.582159 41 H 11.211814 9.487220 12.145809 10.566716 11.856795 42 H 9.183076 8.533697 10.303080 9.726947 10.555348 43 H 2.918083 4.319907 4.253430 5.319744 5.296388 44 H 9.627889 8.173463 10.343162 8.998737 10.058148 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357882 3.258345 0.000000 34 H 9.988484 2.601624 1.779663 0.000000 35 H 8.253816 3.058795 4.256964 4.739252 0.000000 36 H 9.985150 2.498109 4.714012 4.523974 1.776346 37 H 9.041037 2.475312 4.855034 4.871368 1.774353 38 H 8.712689 4.031751 2.592359 3.460473 3.481579 39 H 10.525762 4.311676 4.524648 4.584619 3.532027 40 H 13.939632 4.492691 6.144238 4.648626 6.441875 41 H 13.001249 5.798416 6.596812 6.120344 5.549362 42 H 11.829078 4.890921 3.587055 2.544328 6.824868 43 H 6.630530 5.144576 4.654978 5.374496 5.920460 44 H 11.039480 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837091 5.912210 7.075684 6.696521 46 H 4.596277 5.570194 4.496220 6.015852 3.807044 47 H 2.674027 8.950327 7.709033 9.123487 8.187719 48 H 2.674470 8.045957 6.706664 8.351593 6.071863 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154007 4.697136 2.411792 0.000000 40 H 4.939459 6.139853 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766566 2.499769 4.298833 42 H 6.393128 7.164720 4.507247 5.345642 4.643438 43 H 6.815850 5.598357 6.650642 8.331594 9.348621 44 H 7.243031 8.325244 3.664404 4.647507 7.102011 45 H 7.999394 6.733035 7.454295 9.302720 11.181023 46 H 5.516839 4.917001 4.383099 6.004442 9.485086 47 H 9.730302 8.526109 8.819266 10.742555 13.283887 48 H 7.835130 7.195738 6.452895 8.072276 11.914035 41 42 43 44 45 41 H 0.000000 42 H 6.217976 0.000000 43 H 10.472934 7.598090 0.000000 44 H 5.773459 4.165658 9.284030 0.000000 45 H 11.648917 9.211011 2.254676 10.087555 0.000000 46 H 8.470174 7.992498 4.791077 7.437644 4.296215 47 H 13.195934 11.108647 4.702317 11.263246 2.453246 48 H 10.512150 10.144072 6.341851 8.983156 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499092935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1449 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002936 -0.000002008 2 9 0.000000428 -0.000002122 -0.000000376 3 9 -0.000000283 0.000001390 0.000000441 4 8 -0.000000280 0.000001375 0.000000611 5 7 0.000000144 -0.000000996 0.000002927 6 7 0.000000053 -0.000000251 -0.000001369 7 7 -0.000000155 0.000000409 0.000003577 8 7 0.000000115 -0.000000985 0.000005112 9 7 -0.000000399 0.000002174 -0.000000794 10 6 0.000000004 0.000000089 0.000000198 11 6 0.000000141 -0.000000371 -0.000001466 12 6 0.000000231 -0.000001274 0.000001334 13 6 -0.000000070 0.000000427 0.000000286 14 6 -0.000000131 0.000001020 -0.000002588 15 6 0.000000285 -0.000000979 -0.000001637 16 6 0.000000136 -0.000000703 0.000000047 17 6 -0.000000434 0.000001889 0.000000553 18 6 0.000000257 -0.000001143 -0.000001667 19 6 0.000000054 -0.000000395 0.000000019 20 6 -0.000000465 0.000002231 0.000000684 21 6 0.000000150 -0.000001586 0.000003805 22 6 0.000000599 -0.000002651 -0.000001930 23 6 -0.000000216 0.000001086 0.000000365 24 6 0.000000112 -0.000000465 -0.000001443 25 6 -0.000000271 0.000000276 0.000005060 26 6 0.000000345 -0.000001295 -0.000001718 27 6 -0.000000180 0.000001086 -0.000001013 28 6 0.000000181 -0.000000606 -0.000001638 29 6 -0.000000278 0.000001760 -0.000000774 30 6 -0.000000131 0.000000913 -0.000001115 31 6 -0.000000362 0.000001581 -0.000000898 32 1 0.000000289 -0.000001247 -0.000001850 33 1 0.000000239 -0.000001370 0.000001361 34 1 0.000000419 -0.000002311 0.000000994 35 1 -0.000000316 0.000001910 -0.000002274 36 1 -0.000000227 0.000001474 -0.000002556 37 1 -0.000000025 0.000000663 -0.000003790 38 1 -0.000000343 0.000001447 0.000001759 39 1 -0.000000569 0.000002769 0.000000828 40 1 0.000000265 -0.000001294 -0.000000189 41 1 -0.000000692 0.000003374 0.000000953 42 1 0.000000448 -0.000002788 0.000003515 43 1 0.000000786 -0.000003590 -0.000002117 44 1 -0.000000388 0.000001136 0.000005870 45 1 0.000000545 -0.000002489 -0.000002096 46 1 -0.000000326 0.000001719 -0.000000754 47 1 0.000000292 -0.000001290 -0.000001792 48 1 -0.000000586 0.000002940 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000018 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 22 36 DE= 1.36D-12 DEPred=-9.63D-12 R=-1.42D-01 Trust test=-1.42D-01 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00070 0.00217 0.00278 0.00365 0.00519 Eigenvalues --- 0.00569 0.00992 0.01262 0.01449 0.01512 Eigenvalues --- 0.01805 0.01896 0.01979 0.02067 0.02074 Eigenvalues --- 0.02135 0.02143 0.02165 0.02175 0.02184 Eigenvalues --- 0.02187 0.02206 0.02212 0.02223 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02294 0.02478 Eigenvalues --- 0.02512 0.02525 0.02921 0.03887 0.04284 Eigenvalues --- 0.04850 0.04938 0.05521 0.05612 0.05694 Eigenvalues --- 0.05855 0.05920 0.06541 0.06669 0.07041 Eigenvalues --- 0.07285 0.08183 0.08616 0.09398 0.12364 Eigenvalues --- 0.14377 0.15034 0.15841 0.15962 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16050 0.16076 0.16127 0.16980 0.17387 Eigenvalues --- 0.17796 0.18895 0.20099 0.21941 0.22215 Eigenvalues --- 0.22641 0.22838 0.23443 0.23906 0.24134 Eigenvalues --- 0.24282 0.24646 0.24854 0.24953 0.25010 Eigenvalues --- 0.25145 0.25546 0.25892 0.26664 0.27148 Eigenvalues --- 0.27847 0.28605 0.29351 0.30269 0.31082 Eigenvalues --- 0.32487 0.32945 0.33820 0.34453 0.34506 Eigenvalues --- 0.34529 0.34610 0.34800 0.35054 0.35386 Eigenvalues --- 0.35403 0.35422 0.35460 0.35473 0.35544 Eigenvalues --- 0.35607 0.35626 0.35747 0.35934 0.36052 Eigenvalues --- 0.36398 0.41311 0.41876 0.42472 0.42783 Eigenvalues --- 0.43003 0.44513 0.45229 0.45671 0.46333 Eigenvalues --- 0.46747 0.47188 0.47592 0.47646 0.48021 Eigenvalues --- 0.48796 0.48946 0.49485 0.50148 0.52430 Eigenvalues --- 0.53442 0.54547 0.56487 0.56984 0.61300 Eigenvalues --- 0.64942 0.68176 1.26923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.96369255D-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= 7.01701801D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13423 0.00000 0.00000 -0.00001 -0.00001 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 -0.72786 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 -0.00000 -0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.120849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702341 2.570472 2 9 0 -3.564996 -1.114164 1.737631 3 9 0 -6.999099 -1.095563 -1.435139 4 8 0 -0.862144 0.280401 -1.255501 5 7 0 -2.126943 2.034446 0.725067 6 7 0 1.548478 -1.023542 0.234887 7 7 0 -1.823586 2.734430 -0.388051 8 7 0 -3.505495 3.733560 0.729307 9 7 0 8.645248 0.941892 -1.674420 10 6 0 -1.552604 -0.212121 -0.136556 11 6 0 -0.885706 -1.564382 0.263646 12 6 0 -1.427508 0.802200 1.023166 13 6 0 -3.028601 -0.454413 -0.474303 14 6 0 -0.803194 -2.516054 -0.930982 15 6 0 0.477800 -1.384749 0.873813 16 6 0 -3.962325 -0.889768 0.466354 17 6 0 -3.505769 -0.248704 -1.770253 18 6 0 2.649114 -0.969163 1.059427 19 6 0 -5.297605 -1.112378 0.175630 20 6 0 -4.837414 -0.458859 -2.113367 21 6 0 -3.131506 2.640546 1.374624 22 6 0 2.401410 -1.305544 2.367211 23 6 0 -5.712469 -0.887615 -1.128190 24 6 0 3.944251 -0.567407 0.492923 25 6 0 -2.680131 3.741449 -0.342090 26 6 0 5.121817 -0.587543 1.254823 27 6 0 4.012584 -0.151006 -0.844313 28 6 0 6.331143 -0.200217 0.703329 29 6 0 5.217090 0.237968 -1.407354 30 6 0 6.385644 0.216278 -0.634568 31 6 0 7.631332 0.616229 -1.208076 32 1 0 -1.529126 -2.009809 1.028758 33 1 0 -0.369365 1.031723 1.173154 34 1 0 -1.842806 0.403446 1.948681 35 1 0 -0.146166 -2.103357 -1.697942 36 1 0 -1.793763 -2.677192 -1.363963 37 1 0 -0.405027 -3.482877 -0.612473 38 1 0 -1.058663 1.234917 -1.317608 39 1 0 -2.798057 0.078630 -2.523535 40 1 0 -5.985817 -1.448914 0.941737 41 1 0 -5.195624 -0.296167 -3.123572 42 1 0 -3.545599 2.261312 2.298596 43 1 0 3.084233 -1.338176 3.204188 44 1 0 -2.700287 4.504338 -1.108307 45 1 0 5.100826 -0.914093 2.289253 46 1 0 3.102709 -0.136395 -1.433673 47 1 0 7.236272 -0.220376 1.300796 48 1 0 5.259432 0.559943 -2.442462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600769 4.267208 6.291881 0.000000 5 N 5.063955 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330485 8.709491 3.119715 4.806276 7 N 5.921074 4.728923 6.523126 2.774725 1.349457 8 N 7.144564 4.951836 6.341177 4.780280 2.188015 9 N 9.346241 12.843656 15.778278 9.539579 11.090145 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834729 12 C 3.661517 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376614 2.815839 5.020145 15 C 1.747397 4.142897 7.830638 3.016978 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252692 9.966286 4.387396 5.651920 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133426 4.649723 21 C 5.945903 3.797043 6.067253 4.199744 1.341055 22 C 1.710911 6.002582 10.142560 5.127382 5.861583 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631319 11.124445 5.184322 6.609306 25 C 7.062646 5.355857 6.576088 4.014754 2.087749 26 C 4.699993 8.716143 12.426205 6.546972 7.726577 27 C 4.971359 8.063115 11.067900 4.911024 6.703204 28 C 6.074220 9.991929 13.530337 7.470702 8.748338 29 C 6.288585 9.425721 12.288789 6.081278 7.855532 30 C 6.761531 10.315651 13.472683 7.274620 8.810136 31 C 8.186045 11.705948 14.731982 8.500245 10.048498 32 H 2.768401 2.334405 6.068544 3.302691 4.099465 33 H 3.267981 3.890440 7.435181 2.589534 2.072515 34 H 3.397288 2.305129 6.347017 3.353151 2.058671 35 H 4.379793 4.946723 6.931624 2.527980 5.188051 36 H 4.785273 3.898744 5.440785 3.102746 5.164744 37 H 3.825524 4.595563 7.061008 3.845089 5.932526 38 H 5.197547 4.597214 6.382298 0.976513 2.439875 39 H 6.458071 4.490934 4.495786 2.323011 3.850848 40 H 6.934186 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850918 3.421826 6.093936 4.874068 2.130738 43 H 2.446363 6.812724 11.102063 6.171103 6.684084 44 H 7.997377 6.357252 7.067213 4.608913 3.128953 45 H 4.430974 8.685666 12.661446 7.039113 7.961232 46 H 4.901271 7.447918 10.147242 3.990679 6.059865 47 H 6.773856 10.846984 14.522296 8.507042 9.648082 48 H 7.112380 9.906883 12.410760 6.241851 8.171042 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958241 2.252903 0.000000 9 N 7.607399 10.698804 12.696924 0.000000 10 C 3.226931 2.969654 4.486859 10.377521 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579275 2.425268 3.605171 10.428657 1.545785 13 C 4.666531 3.410018 4.383517 11.818151 1.533410 14 C 3.019471 5.376202 7.008328 10.088763 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294068 4.653278 12.918544 2.574774 17 C 5.492392 3.693144 4.701726 12.209583 2.546597 18 C 1.376308 5.984718 7.752664 6.861462 4.433726 19 C 6.846915 5.213873 5.196280 14.214283 3.864318 20 C 6.827355 4.717729 5.237478 13.562335 3.841697 21 C 6.052008 2.196928 1.323246 12.283079 3.593649 22 C 2.313833 6.462464 7.935163 7.769894 4.806105 23 C 7.389032 5.365671 5.447595 14.484111 4.329446 24 C 2.452421 6.704191 8.605400 5.392099 5.544176 25 C 6.396810 1.322826 1.352472 11.742096 4.116343 26 C 3.741539 7.872303 9.663261 4.830548 6.828233 27 C 2.828040 6.526469 8.607418 4.831675 5.610345 28 C 4.875570 8.735151 10.594089 3.509015 7.928367 29 C 4.212728 7.539391 9.636803 3.509857 6.902627 30 C 5.068657 8.590304 10.586126 2.591064 7.965383 31 C 6.463134 9.723924 11.726045 1.162565 9.283264 32 H 3.327853 4.960026 6.081282 10.933325 2.142473 33 H 2.963542 2.729713 4.163200 9.454099 2.159293 34 H 4.058841 3.300632 3.916767 11.109278 2.193480 35 H 2.788126 5.285238 7.158648 9.303926 2.827149 36 H 4.057271 5.498995 6.957697 11.052922 2.764282 37 H 3.253080 6.381033 7.968077 10.129846 3.498754 38 H 3.782600 1.922946 4.052168 9.714888 1.932041 39 H 5.264602 3.544455 4.943680 11.507191 2.708018 40 H 7.579326 6.049204 5.749361 15.054178 4.727129 41 H 7.569097 5.295114 5.825797 13.971491 4.711786 42 H 6.403029 3.226026 2.152160 12.889626 4.002482 43 H 3.357720 7.319630 8.675947 7.741086 5.824845 44 H 7.100256 2.102367 2.149252 11.905153 4.950400 45 H 4.105067 8.272071 9.904690 5.631901 7.116561 46 H 2.446784 5.796839 7.957600 5.651584 4.833237 47 H 5.842280 9.678022 11.460618 3.491130 8.905638 48 H 4.842189 7.688832 9.846619 3.492782 7.233057 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870114 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818044 4.486171 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572707 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568911 7.040522 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166602 6.699157 8.332881 6.603231 4.727325 27 C 5.217130 5.830152 7.057425 5.365881 4.119317 28 C 7.357796 7.829674 9.436961 7.676773 5.974429 29 C 6.579120 7.097638 8.327148 6.637423 5.504344 30 C 7.539898 8.008541 9.439466 7.696291 6.304057 31 C 8.914088 9.331431 10.738662 9.001622 7.714350 32 H 1.094437 2.813850 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761835 1.089980 2.830704 4.230453 3.120608 35 H 2.164542 4.181929 3.539031 1.090978 2.742199 36 H 2.170719 4.235409 2.693894 1.093007 3.440646 37 H 2.163160 4.699220 4.009218 1.093039 2.718560 38 H 3.219683 2.408841 2.728673 3.779488 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084518 3.426270 5.612971 6.464292 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084485 2.870895 3.915535 6.385466 5.613511 43 H 4.945540 5.449208 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274359 6.979282 45 H 6.353308 6.867880 8.598612 6.913295 4.857711 46 H 4.563714 5.238308 6.214055 4.601255 3.711203 47 H 8.297503 8.728334 10.419854 8.653553 6.871319 48 H 7.042619 7.535544 8.578698 6.964320 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286968 6.822385 4.495999 4.968149 22 C 6.654566 7.289052 1.372883 8.007194 8.555292 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913189 7.792710 1.469597 9.263345 9.160904 25 C 4.872963 4.317714 7.249481 5.538848 5.043201 26 C 9.123303 9.148832 2.509596 10.488301 10.514159 27 C 8.115589 7.575786 2.480454 9.415101 8.945822 28 C 10.319259 10.143263 3.778282 11.676398 11.521169 29 C 9.436324 8.743959 3.759877 10.718585 10.103320 30 C 10.464981 9.967248 4.270427 11.786435 11.340180 31 C 11.810360 11.184774 5.698906 13.117169 12.547708 32 H 2.737014 3.852670 4.305994 3.966691 4.819041 33 H 4.135342 4.487780 3.623216 5.466239 5.743389 34 H 2.891722 4.125677 4.780395 4.168581 5.119714 35 H 4.551928 3.838216 4.086939 5.570425 4.988463 36 H 3.353744 2.998931 5.341286 4.134718 3.840107 37 H 4.532378 4.627627 4.294390 5.493423 5.571663 38 H 4.015976 2.897300 4.925026 5.070324 4.216760 39 H 3.351530 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866010 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668798 4.780931 7.095490 4.354112 5.341678 43 H 7.573030 8.328273 2.219346 8.915063 9.581340 44 H 5.759225 4.866044 7.954520 6.319972 5.496433 45 H 9.244688 9.539172 2.743427 10.612920 10.879288 46 H 7.354751 6.617996 2.667358 8.608581 7.975683 47 H 11.249575 11.172447 4.654133 12.615852 12.549393 48 H 9.777712 8.828053 4.627650 11.004639 10.153450 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037199 8.844632 0.000000 24 C 7.818868 2.537353 9.797080 0.000000 25 C 2.088739 7.657316 5.589388 7.946440 0.000000 26 C 8.862971 3.025483 11.097321 1.402697 9.064253 27 C 7.984640 3.773953 9.757040 1.402233 7.758599 28 C 9.902641 4.408293 12.201457 2.424119 9.891040 29 C 9.121998 4.955585 10.990911 2.424829 8.704899 30 C 10.024474 5.215433 12.158395 2.801035 9.731426 31 C 11.251973 6.620270 13.428512 4.229534 10.809403 32 H 4.930826 4.211480 4.838605 5.685552 6.023371 33 H 3.202863 3.816514 6.126076 4.650506 3.870170 34 H 2.644789 4.594473 5.109625 6.045809 4.134127 35 H 6.391991 4.863344 5.725939 4.887795 6.513146 36 H 6.129254 5.779493 4.314444 6.389367 6.559636 37 H 6.991321 4.636312 5.930454 5.351456 7.578924 38 H 3.677035 5.657202 5.118489 5.617432 3.140620 39 H 4.676564 7.271161 3.372597 7.414519 4.264840 40 H 5.005813 8.508708 2.162030 9.979215 6.286146 41 H 5.754879 9.427750 2.144408 9.833103 5.510598 42 H 1.081211 6.934989 5.133608 8.207311 3.148502 43 H 7.603483 1.080668 9.816031 2.946977 8.462066 44 H 3.134424 8.477102 6.176309 8.510958 1.081432 45 H 9.013507 2.728765 11.340501 2.164408 9.441468 46 H 7.379930 4.038000 8.852401 2.146097 7.047727 47 H 10.755517 5.068601 13.191477 3.407417 10.804174 48 H 9.450233 5.897565 11.144744 3.408386 8.807394 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137923 8.072444 7.516554 8.388427 33 H 5.725536 4.966940 6.828998 6.204639 7.040096 34 H 7.068909 6.511053 8.290280 7.818726 8.626448 35 H 6.226408 4.672853 7.165443 5.859245 7.012561 36 H 7.684394 6.353370 8.742036 7.592897 8.706715 37 H 6.512738 5.538086 7.608099 6.788573 7.732881 38 H 6.938090 5.278479 7.794423 6.355080 7.544659 39 H 8.800237 7.018358 9.686728 8.094061 9.376967 40 H 11.145381 10.239265 12.382390 11.570174 12.582156 41 H 11.211817 9.487212 12.145811 10.566708 11.856792 42 H 9.183111 8.533655 10.303107 9.726906 10.555340 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627925 8.173405 10.343190 8.998678 10.058132 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357873 3.258345 0.000000 34 H 9.988477 2.601625 1.779663 0.000000 35 H 8.253822 3.058795 4.256964 4.739252 0.000000 36 H 9.985155 2.498108 4.714013 4.523974 1.776346 37 H 9.041044 2.475312 4.855034 4.871368 1.774353 38 H 8.712679 4.031752 2.592358 3.460473 3.481578 39 H 10.525759 4.311676 4.524649 4.584619 3.532024 40 H 13.939629 4.492690 6.144237 4.648625 6.441873 41 H 13.001246 5.798415 6.596812 6.120343 5.549359 42 H 11.829067 4.890922 3.587056 2.544329 6.824866 43 H 6.630527 5.144577 4.654982 5.374501 5.920461 44 H 11.039461 6.955054 4.764170 5.186305 7.108645 45 H 4.580028 6.837083 5.912264 7.075728 6.696491 46 H 4.596277 5.570201 4.496147 6.015801 3.807094 47 H 2.674027 8.950323 7.709069 9.123517 8.187700 48 H 2.674469 8.045963 6.706609 8.351551 6.071899 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814773 0.000000 39 H 3.154008 4.697136 2.411794 0.000000 40 H 4.939457 6.139853 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766568 2.499769 4.298834 42 H 6.393128 7.164721 4.507246 5.345640 4.643437 43 H 6.815849 5.598355 6.650642 8.331595 9.348623 44 H 7.243032 8.325243 3.664403 4.647507 7.102013 45 H 7.999366 6.732985 7.454327 9.302730 11.181032 46 H 5.516878 4.917064 4.383033 6.004421 9.485071 47 H 9.730283 8.526075 8.819289 10.742563 13.283895 48 H 7.835161 7.195786 6.452845 8.072258 11.914022 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472935 7.598097 0.000000 44 H 5.773461 4.165658 9.284032 0.000000 45 H 11.648922 9.211077 2.254684 10.087625 0.000000 46 H 8.470160 7.992423 4.791072 7.437542 4.296215 47 H 13.195939 11.108695 4.702319 11.263299 2.453247 48 H 10.512137 10.144005 6.341845 8.983059 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501469737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2136 1087. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2432 761. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003046 -0.000002023 2 9 0.000000417 -0.000002137 -0.000000328 3 9 -0.000000225 0.000001391 0.000000457 4 8 -0.000000297 0.000001366 0.000000608 5 7 0.000000129 -0.000000975 0.000002976 6 7 0.000000160 -0.000000239 -0.000001510 7 7 -0.000000198 0.000000251 0.000003615 8 7 -0.000000110 -0.000001024 0.000005195 9 7 -0.000000364 0.000002193 -0.000000832 10 6 -0.000000029 0.000000112 0.000000206 11 6 0.000000057 -0.000000368 -0.000001463 12 6 0.000000202 -0.000001201 0.000001401 13 6 -0.000000115 0.000000420 0.000000211 14 6 -0.000000096 0.000000959 -0.000002632 15 6 0.000000206 -0.000000969 -0.000001520 16 6 0.000000038 -0.000000673 -0.000000094 17 6 -0.000000370 0.000001870 0.000000659 18 6 0.000000247 -0.000001229 -0.000001585 19 6 0.000000210 -0.000000402 0.000000127 20 6 -0.000000444 0.000002248 0.000000690 21 6 0.000000295 -0.000001651 0.000003781 22 6 0.000000556 -0.000002564 -0.000001910 23 6 -0.000000331 0.000001081 0.000000331 24 6 0.000000175 -0.000000434 -0.000001406 25 6 -0.000000134 0.000000391 0.000005056 26 6 0.000000306 -0.000001305 -0.000001695 27 6 -0.000000200 0.000001083 -0.000001075 28 6 0.000000155 -0.000000640 -0.000001442 29 6 -0.000000376 0.000001728 -0.000000843 30 6 -0.000000102 0.000000954 -0.000001199 31 6 -0.000000352 0.000001555 -0.000000856 32 1 0.000000333 -0.000001207 -0.000001856 33 1 0.000000235 -0.000001400 0.000001357 34 1 0.000000454 -0.000002302 0.000000948 35 1 -0.000000310 0.000001918 -0.000002272 36 1 -0.000000198 0.000001494 -0.000002528 37 1 -0.000000038 0.000000671 -0.000003778 38 1 -0.000000363 0.000001458 0.000001729 39 1 -0.000000557 0.000002776 0.000000831 40 1 0.000000245 -0.000001298 -0.000000208 41 1 -0.000000717 0.000003377 0.000000920 42 1 0.000000480 -0.000002740 0.000003434 43 1 0.000000756 -0.000003565 -0.000002155 44 1 -0.000000392 0.000001169 0.000005841 45 1 0.000000560 -0.000002460 -0.000002142 46 1 -0.000000307 0.000001696 -0.000000748 47 1 0.000000316 -0.000001267 -0.000001793 48 1 -0.000000574 0.000002932 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000001598 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 0.000000033 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 21 22 37 DE= 8.64D-12 DEPred=-6.12D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00162 0.00265 0.00372 0.00514 Eigenvalues --- 0.00569 0.00990 0.01261 0.01450 0.01514 Eigenvalues --- 0.01805 0.01897 0.01975 0.02067 0.02074 Eigenvalues --- 0.02135 0.02143 0.02165 0.02174 0.02184 Eigenvalues --- 0.02187 0.02206 0.02212 0.02225 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02295 0.02479 Eigenvalues --- 0.02512 0.02525 0.02920 0.03885 0.04269 Eigenvalues --- 0.04843 0.04947 0.05521 0.05616 0.05696 Eigenvalues --- 0.05850 0.05916 0.06542 0.06681 0.07034 Eigenvalues --- 0.07293 0.08163 0.08655 0.09395 0.12381 Eigenvalues --- 0.14596 0.15074 0.15842 0.15962 0.16001 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16032 Eigenvalues --- 0.16042 0.16076 0.16121 0.16988 0.17360 Eigenvalues --- 0.17793 0.18883 0.20045 0.21989 0.22264 Eigenvalues --- 0.22727 0.22889 0.23459 0.23899 0.24189 Eigenvalues --- 0.24295 0.24642 0.24851 0.24961 0.25010 Eigenvalues --- 0.25138 0.25563 0.25899 0.26691 0.27187 Eigenvalues --- 0.27897 0.28632 0.29323 0.30347 0.31057 Eigenvalues --- 0.32437 0.32973 0.34001 0.34454 0.34520 Eigenvalues --- 0.34529 0.34611 0.34800 0.35064 0.35399 Eigenvalues --- 0.35404 0.35425 0.35454 0.35480 0.35549 Eigenvalues --- 0.35579 0.35634 0.35757 0.35965 0.36053 Eigenvalues --- 0.36443 0.41308 0.41863 0.42466 0.42785 Eigenvalues --- 0.43016 0.44734 0.45278 0.45670 0.46399 Eigenvalues --- 0.46763 0.47254 0.47600 0.47644 0.48063 Eigenvalues --- 0.48892 0.48964 0.49465 0.50187 0.52360 Eigenvalues --- 0.53442 0.54571 0.56475 0.57030 0.61364 Eigenvalues --- 0.64958 0.67968 1.26810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.71972008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.79140881D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.407565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702323 2.570466 2 9 0 -3.564999 -1.114190 1.737617 3 9 0 -6.999092 -1.095562 -1.435163 4 8 0 -0.862144 0.280430 -1.255487 5 7 0 -2.126962 2.034442 0.725099 6 7 0 1.548484 -1.023540 0.234879 7 7 0 -1.823606 2.734442 -0.388009 8 7 0 -3.505528 3.733544 0.729356 9 7 0 8.645268 0.941830 -1.674440 10 6 0 -1.552606 -0.212111 -0.136551 11 6 0 -0.885701 -1.564373 0.263635 12 6 0 -1.427519 0.802196 1.023184 13 6 0 -3.028600 -0.454406 -0.474306 14 6 0 -0.803185 -2.516031 -0.931003 15 6 0 0.477804 -1.384741 0.873804 16 6 0 -3.962325 -0.889779 0.466341 17 6 0 -3.505766 -0.248681 -1.770254 18 6 0 2.649118 -0.969153 1.059422 19 6 0 -5.297603 -1.112392 0.175611 20 6 0 -4.837408 -0.458837 -2.113375 21 6 0 -3.131532 2.640526 1.374660 22 6 0 2.401409 -1.305523 2.367208 23 6 0 -5.712464 -0.887612 -1.128208 24 6 0 3.944257 -0.567406 0.492917 25 6 0 -2.680158 3.741455 -0.342036 26 6 0 5.121806 -0.587447 1.254847 27 6 0 4.012612 -0.151113 -0.844351 28 6 0 6.331135 -0.200138 0.703350 29 6 0 5.217121 0.237844 -1.407396 30 6 0 6.385658 0.216247 -0.634581 31 6 0 7.631349 0.616181 -1.208093 32 1 0 -1.529119 -2.009812 1.028743 33 1 0 -0.369379 1.031724 1.173179 34 1 0 -1.842818 0.403428 1.948693 35 1 0 -0.146159 -2.103323 -1.697960 36 1 0 -1.793753 -2.677169 -1.363985 37 1 0 -0.405013 -3.482856 -0.612506 38 1 0 -1.058670 1.234946 -1.317584 39 1 0 -2.798053 0.078668 -2.523530 40 1 0 -5.985816 -1.448942 0.941711 41 1 0 -5.195617 -0.296133 -3.123580 42 1 0 -3.545626 2.261276 2.298626 43 1 0 3.084229 -1.338156 3.204186 44 1 0 -2.700317 4.504353 -1.108244 45 1 0 5.100799 -0.913905 2.289306 46 1 0 3.102750 -0.136574 -1.433734 47 1 0 7.236250 -0.220222 1.300841 48 1 0 5.259479 0.559734 -2.442530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600757 4.267208 6.291881 0.000000 5 N 5.063934 3.606525 6.180721 2.932413 0.000000 6 N 2.560063 5.330493 8.709494 3.119721 4.806295 7 N 5.921054 4.728922 6.523122 2.774725 1.349457 8 N 7.144543 4.951834 6.341168 4.780280 2.188015 9 N 9.346243 12.843674 15.778283 9.539594 11.090200 10 C 3.853421 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362331 2.389893 3.834729 12 C 3.661498 2.958339 6.378666 2.405043 1.447931 13 C 5.010267 2.369735 4.135110 2.417387 2.906181 14 C 3.915810 4.088313 6.376611 2.815841 5.020146 15 C 1.747397 4.142900 7.830640 3.016975 4.300898 16 C 5.223969 1.350692 3.588875 3.734327 3.462163 17 C 6.250049 3.613555 3.610100 2.744754 3.652470 18 C 2.535535 6.252698 9.966288 4.387394 5.651929 19 C 6.530856 2.332763 2.343063 4.864287 4.500828 20 C 7.395901 4.108364 2.353352 4.133426 4.649720 21 C 5.945883 3.797042 6.067247 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127372 5.861572 23 C 7.490146 3.588300 1.338984 4.990603 4.982867 24 C 3.976185 7.631329 11.124448 5.184327 6.609329 25 C 7.062624 5.355856 6.576082 4.014755 2.087749 26 C 4.699993 8.716141 12.426202 6.546958 7.726550 27 C 4.971361 8.063142 11.067911 4.911060 6.703297 28 C 6.074220 9.991930 13.530335 7.470693 8.748327 29 C 6.288587 9.425749 12.288800 6.081313 7.855626 30 C 6.761533 10.315666 13.472688 7.274633 8.810180 31 C 8.186047 11.705965 14.731987 8.500260 10.048549 32 H 2.768402 2.334405 6.068549 3.302691 4.099463 33 H 3.267958 3.890441 7.435180 2.589533 2.072515 34 H 3.397270 2.305130 6.347017 3.353151 2.058671 35 H 4.379801 4.946720 6.931618 2.527982 5.188053 36 H 4.785280 3.898737 5.440781 3.102750 5.164744 37 H 3.825540 4.595560 7.061007 3.845090 5.932527 38 H 5.197532 4.597214 6.382297 0.976513 2.439877 39 H 6.458065 4.490934 4.495786 2.323011 3.850845 40 H 6.934187 2.570190 2.607899 5.836987 5.203040 41 H 8.351359 5.192241 2.596606 4.754069 5.446149 42 H 5.850899 3.421824 6.093930 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171092 6.684071 44 H 7.997356 6.357251 7.067206 4.608914 3.128953 45 H 4.430975 8.685651 12.661439 7.039083 7.961157 46 H 4.901273 7.447958 10.147260 3.990746 6.060013 47 H 6.773856 10.846978 14.522290 8.507024 9.648043 48 H 7.112382 9.906920 12.410776 6.241903 8.171178 6 7 8 9 10 6 N 0.000000 7 N 5.087377 0.000000 8 N 6.958261 2.252903 0.000000 9 N 7.607399 10.698864 12.696997 0.000000 10 C 3.226939 2.969654 4.486858 10.377539 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579292 2.425268 3.605171 10.428697 1.545785 13 C 4.666536 3.410016 4.383514 11.818164 1.533410 14 C 3.019464 5.376204 7.008326 10.088745 2.549673 15 C 1.298094 4.884294 6.487267 8.866451 2.553124 16 C 5.517289 4.294067 4.653274 12.918558 2.574773 17 C 5.492395 3.693141 4.701720 12.209591 2.546597 18 C 1.376308 5.984725 7.752675 6.861463 4.433728 19 C 6.846920 5.213871 5.196274 14.214294 3.864318 20 C 6.827357 4.717724 5.237469 13.562341 3.841697 21 C 6.052027 2.196928 1.323246 12.283143 3.593648 22 C 2.313833 6.462452 7.935153 7.769896 4.806099 23 C 7.389036 5.365667 5.447586 14.484119 4.329446 24 C 2.452421 6.704213 8.605427 5.392099 5.544183 25 C 6.396828 1.322826 1.352472 11.742166 4.116343 26 C 3.741543 7.872272 9.663229 4.830549 6.828224 27 C 2.828036 6.526570 8.607528 4.831674 5.610379 28 C 4.875572 8.735137 10.594077 3.509015 7.928363 29 C 4.212725 7.539496 9.636921 3.509857 6.902660 30 C 5.068657 8.590350 10.586183 2.591064 7.965398 31 C 6.463134 9.723978 11.726112 1.162565 9.283281 32 H 3.327851 4.960025 6.081280 10.933322 2.142473 33 H 2.963565 2.729713 4.163201 9.454145 2.159293 34 H 4.058858 3.300632 3.916767 11.109316 2.193480 35 H 2.788120 5.285241 7.158648 9.303908 2.827149 36 H 4.057266 5.498996 6.957693 11.052905 2.764283 37 H 3.253068 6.381035 7.968075 10.129814 3.498754 38 H 3.782611 1.922947 4.052169 9.714920 1.932041 39 H 5.264605 3.544451 4.943674 11.507197 2.708018 40 H 7.579330 6.049202 5.749355 15.054190 4.727129 41 H 7.569099 5.295110 5.825788 13.971494 4.711786 42 H 6.403048 3.226026 2.152159 12.889689 4.002481 43 H 3.357720 7.319615 8.675934 7.741090 5.824839 44 H 7.100274 2.102367 2.149252 11.905228 4.950400 45 H 4.105074 8.271991 9.904600 5.631900 7.116537 46 H 2.446777 5.797004 7.957770 5.651583 4.833294 47 H 5.842283 9.677977 11.460569 3.491131 8.905624 48 H 4.842185 7.688986 9.846790 3.492782 7.233103 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485575 0.000000 16 C 3.156229 3.098078 1.395066 3.818040 4.486173 17 C 3.568262 3.636859 1.396242 3.626177 4.914316 18 C 3.671854 4.444993 5.903708 4.274696 2.218507 19 C 4.435867 4.400178 2.450247 4.836795 5.823827 20 C 4.742192 4.801619 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606643 6.109612 5.429635 22 C 3.911152 4.572698 6.187374 4.755307 2.436552 23 C 5.068814 5.083767 2.796136 5.176065 6.524921 24 C 4.937105 5.568930 7.040528 5.325683 3.581817 25 C 5.633713 3.474503 4.212381 6.559423 6.142383 26 C 6.166606 6.699137 8.332874 6.603249 4.727328 27 C 5.217126 5.830224 7.057449 5.365841 4.119316 28 C 7.357799 7.829667 9.436958 7.676783 5.974431 29 C 6.579116 7.097708 8.327172 6.637384 5.504343 30 C 7.539898 8.008574 9.439477 7.696277 6.304057 31 C 8.914087 9.331468 10.738674 9.001606 7.714350 32 H 1.094437 2.813848 2.631898 2.150312 2.107714 33 H 2.798854 1.093089 3.463272 4.147571 2.578109 34 H 2.761835 1.089980 2.830704 4.230452 3.120611 35 H 2.164542 4.181931 3.539028 1.090978 2.742200 36 H 2.170719 4.235408 2.693891 1.093006 3.440646 37 H 2.163160 4.699221 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758319 3.870534 2.129939 3.639794 4.941121 40 H 5.146288 5.084518 3.426270 5.612967 6.464295 41 H 5.626458 5.709687 3.426319 5.387837 7.025087 42 H 5.084484 2.870895 3.915533 6.385464 5.613514 43 H 4.945540 5.449198 7.188811 5.796480 3.496614 44 H 6.481074 4.457462 5.009885 7.274361 6.979283 45 H 6.353317 6.867824 8.598595 6.913338 4.857718 46 H 4.563706 5.238423 6.214095 4.601183 3.711199 47 H 8.297507 8.728306 10.419844 8.653577 6.871322 48 H 7.042613 7.535643 8.578732 6.964262 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638465 6.812396 0.000000 19 C 1.384575 2.782637 7.997000 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738758 4.286963 6.822395 4.495995 4.968144 22 C 6.654565 7.289047 1.372883 8.007195 8.555289 23 C 2.367610 2.385367 8.643404 1.386571 1.385686 24 C 7.913196 7.792713 1.469597 9.263351 9.160906 25 C 4.872961 4.317710 7.249489 5.538845 5.043195 26 C 9.123298 9.148825 2.509597 10.488298 10.514153 27 C 8.115612 7.575804 2.480455 9.415119 8.945836 28 C 10.319258 10.143258 3.778283 11.676397 11.521164 29 C 9.436348 8.743977 3.759877 10.718604 10.103333 30 C 10.464993 9.967255 4.270428 11.786445 11.340185 31 C 11.810374 11.184782 5.698907 13.117180 12.547714 32 H 2.737016 3.852674 4.305993 3.966694 4.819046 33 H 4.135342 4.487779 3.623227 5.466239 5.743388 34 H 2.891723 4.125677 4.780405 4.168581 5.119714 35 H 4.551923 3.838213 4.086939 5.570420 4.988459 36 H 3.353738 2.998932 5.341285 4.134712 3.840107 37 H 4.532376 4.627628 4.294387 5.493420 5.571663 38 H 4.015975 2.897298 4.925028 5.070323 4.216758 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649054 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668794 4.780927 7.095502 4.354107 5.341673 43 H 7.573029 8.328268 2.219346 8.915063 9.581336 44 H 5.759223 4.866040 7.954527 6.319968 5.496427 45 H 9.244674 9.539157 2.743430 10.612910 10.879277 46 H 7.354787 6.618028 2.667358 8.608608 7.975706 47 H 11.249567 11.172436 4.654134 12.615846 12.549384 48 H 9.777744 8.828080 4.627650 11.004665 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.868034 0.000000 23 C 5.037193 8.844631 0.000000 24 C 7.818894 2.537354 9.797083 0.000000 25 C 2.088739 7.657304 5.589383 7.946465 0.000000 26 C 8.862943 3.025482 11.097317 1.402697 9.064219 27 C 7.984739 3.773956 9.757054 1.402233 7.758709 28 C 9.902631 4.408293 12.201455 2.424119 9.891025 29 C 9.122102 4.955588 10.990925 2.424830 8.705016 30 C 10.024525 5.215435 12.158402 2.801036 9.731479 31 C 11.252032 6.620272 13.428519 4.229534 10.809467 32 H 4.930824 4.211479 4.838609 5.685551 6.023370 33 H 3.202863 3.816502 6.126075 4.650530 3.870170 34 H 2.644789 4.594467 5.109625 6.045828 4.134127 35 H 6.391991 4.863350 5.725934 4.887790 6.513148 36 H 6.129250 5.779498 4.314441 6.389362 6.559636 37 H 6.991319 4.636321 5.930453 5.351445 7.578925 38 H 3.677036 5.657191 5.118488 5.617443 3.140622 39 H 4.676560 7.271155 3.372597 7.414520 4.264836 40 H 5.005809 8.508710 2.162031 9.979222 6.286143 41 H 5.754873 9.427746 2.144408 9.833104 5.510592 42 H 1.081211 6.934982 5.133602 8.207337 3.148501 43 H 7.603471 1.080668 9.816030 2.946979 8.462051 44 H 3.134424 8.477088 6.176303 8.510983 1.081432 45 H 9.013426 2.728762 11.340492 2.164409 9.441379 46 H 7.380084 4.038004 8.852424 2.146097 7.047903 47 H 10.755475 5.068600 13.191470 3.407417 10.804123 48 H 9.450382 5.897569 11.144765 3.408387 8.807568 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137917 8.072447 7.516548 8.388426 33 H 5.725512 4.967028 6.828990 6.204724 7.040136 34 H 7.068892 6.511118 8.290276 7.818791 8.626480 35 H 6.226428 4.672809 7.165455 5.859204 7.012547 36 H 7.684411 6.353334 8.742046 7.592862 8.706702 37 H 6.512766 5.538020 7.608114 6.788509 7.732856 38 H 6.938069 5.278542 7.794411 6.355142 7.544684 39 H 8.800228 7.018375 9.686720 8.094079 9.376972 40 H 11.145379 10.239283 12.382391 11.570192 12.582166 41 H 11.211810 9.487222 12.145806 10.566718 11.856794 42 H 9.183086 8.533749 10.303100 9.727004 10.555389 43 H 2.918082 4.319909 4.253430 5.319746 5.296389 44 H 9.627889 8.173520 10.343173 8.998801 10.058188 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357917 3.258343 0.000000 34 H 9.988514 2.601623 1.779663 0.000000 35 H 8.253806 3.058795 4.256969 4.739254 0.000000 36 H 9.985140 2.498108 4.714015 4.523972 1.776346 37 H 9.041015 2.475313 4.855037 4.871368 1.774353 38 H 8.712709 4.031752 2.592358 3.460473 3.481580 39 H 10.525765 4.311680 4.524648 4.584618 3.532023 40 H 13.939640 4.492693 6.144237 4.648625 6.441868 41 H 13.001248 5.798421 6.596811 6.120343 5.549356 42 H 11.829125 4.890919 3.587056 2.544328 6.824866 43 H 6.630531 5.144576 4.654968 5.374493 5.920467 44 H 11.039528 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837094 5.912196 7.075677 6.696535 46 H 4.596277 5.570191 4.496287 6.015900 3.807011 47 H 2.674027 8.950328 7.709037 9.123493 8.187725 48 H 2.674470 8.045953 6.706725 8.351640 6.071835 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980847 4.814775 0.000000 39 H 3.154013 4.697138 2.411792 0.000000 40 H 4.939449 6.139850 6.048507 4.950083 0.000000 41 H 4.509787 6.277785 4.766566 2.499769 4.298834 42 H 6.393122 7.164719 4.507247 5.345637 4.643432 43 H 6.815853 5.598365 6.650629 8.331589 9.348625 44 H 7.243033 8.325245 3.664404 4.647503 7.102010 45 H 7.999406 6.733052 7.454279 9.302712 11.181024 46 H 5.516814 4.916953 4.383146 6.004453 9.485098 47 H 9.730305 8.526111 8.819260 10.742550 13.283890 48 H 7.835106 7.195693 6.452939 8.072286 11.914047 41 42 43 44 45 41 H 0.000000 42 H 6.217968 0.000000 43 H 10.472931 7.598087 0.000000 44 H 5.773453 4.165658 9.284016 0.000000 45 H 11.648912 9.211000 2.254672 10.087531 0.000000 46 H 8.470179 7.992565 4.791080 7.437724 4.296216 47 H 13.195930 11.108656 4.702316 11.263244 2.453245 48 H 10.512153 10.144145 6.341853 8.983246 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758347 0.0625081 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1494788977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3206 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1622 961. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002701 -0.000001957 2 9 0.000000431 -0.000002132 -0.000000408 3 9 -0.000000227 0.000001393 0.000000466 4 8 -0.000000342 0.000001361 0.000000647 5 7 0.000000266 -0.000001093 0.000002860 6 7 0.000000160 -0.000000065 -0.000001479 7 7 -0.000000178 0.000000473 0.000003811 8 7 0.000000238 -0.000000720 0.000005178 9 7 -0.000000319 0.000002207 -0.000000822 10 6 0.000000027 0.000000149 0.000000108 11 6 0.000000121 -0.000000416 -0.000001461 12 6 0.000000175 -0.000001161 0.000001432 13 6 -0.000000065 0.000000418 0.000000312 14 6 -0.000000124 0.000001003 -0.000002571 15 6 0.000000219 -0.000001233 -0.000001581 16 6 0.000000076 -0.000000695 0.000000018 17 6 -0.000000402 0.000001860 0.000000596 18 6 0.000000214 -0.000001082 -0.000001603 19 6 0.000000217 -0.000000398 0.000000146 20 6 -0.000000440 0.000002244 0.000000681 21 6 0.000000131 -0.000001787 0.000003775 22 6 0.000000631 -0.000002839 -0.000002003 23 6 -0.000000349 0.000001082 0.000000257 24 6 0.000000113 -0.000000440 -0.000001461 25 6 -0.000000435 0.000000205 0.000004814 26 6 0.000000293 -0.000001328 -0.000001706 27 6 -0.000000162 0.000001093 -0.000000976 28 6 0.000000273 -0.000000613 -0.000001633 29 6 -0.000000326 0.000001788 -0.000000821 30 6 -0.000000146 0.000000896 -0.000001078 31 6 -0.000000447 0.000001548 -0.000000861 32 1 0.000000256 -0.000001211 -0.000001862 33 1 0.000000236 -0.000001398 0.000001352 34 1 0.000000449 -0.000002326 0.000000968 35 1 -0.000000298 0.000001925 -0.000002291 36 1 -0.000000220 0.000001481 -0.000002560 37 1 -0.000000031 0.000000674 -0.000003770 38 1 -0.000000342 0.000001384 0.000001783 39 1 -0.000000575 0.000002763 0.000000822 40 1 0.000000223 -0.000001291 -0.000000219 41 1 -0.000000699 0.000003372 0.000000948 42 1 0.000000453 -0.000002816 0.000003521 43 1 0.000000769 -0.000003625 -0.000002131 44 1 -0.000000374 0.000001144 0.000005869 45 1 0.000000544 -0.000002479 -0.000002119 46 1 -0.000000332 0.000001728 -0.000000744 47 1 0.000000287 -0.000001284 -0.000001820 48 1 -0.000000570 0.000002943 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001600 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 0.000000045 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 38 DE= -2.46D-11 DEPred=-1.41D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00069 0.00242 0.00271 0.00367 0.00510 Eigenvalues --- 0.00565 0.00992 0.01255 0.01458 0.01513 Eigenvalues --- 0.01805 0.01899 0.01976 0.02067 0.02074 Eigenvalues --- 0.02135 0.02143 0.02164 0.02175 0.02185 Eigenvalues --- 0.02189 0.02206 0.02212 0.02227 0.02240 Eigenvalues --- 0.02251 0.02269 0.02277 0.02295 0.02476 Eigenvalues --- 0.02512 0.02524 0.02921 0.03887 0.04430 Eigenvalues --- 0.04857 0.04946 0.05519 0.05612 0.05694 Eigenvalues --- 0.05848 0.05923 0.06540 0.06683 0.07035 Eigenvalues --- 0.07330 0.08184 0.08612 0.09390 0.12337 Eigenvalues --- 0.14397 0.14976 0.15849 0.15963 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16046 0.16063 0.16119 0.16955 0.17380 Eigenvalues --- 0.17793 0.18889 0.20020 0.21941 0.22185 Eigenvalues --- 0.22645 0.22815 0.23435 0.23897 0.24115 Eigenvalues --- 0.24275 0.24654 0.24850 0.24959 0.25007 Eigenvalues --- 0.25138 0.25560 0.25884 0.26626 0.27140 Eigenvalues --- 0.27853 0.28593 0.29329 0.30258 0.31040 Eigenvalues --- 0.32437 0.32951 0.33801 0.34452 0.34503 Eigenvalues --- 0.34529 0.34613 0.34798 0.35050 0.35389 Eigenvalues --- 0.35406 0.35426 0.35439 0.35472 0.35546 Eigenvalues --- 0.35581 0.35627 0.35740 0.35923 0.36050 Eigenvalues --- 0.36373 0.41266 0.41845 0.42463 0.42760 Eigenvalues --- 0.42997 0.44492 0.45228 0.45671 0.46335 Eigenvalues --- 0.46748 0.47125 0.47584 0.47646 0.47917 Eigenvalues --- 0.48801 0.48955 0.49443 0.50118 0.52423 Eigenvalues --- 0.53441 0.54517 0.56483 0.57012 0.61258 Eigenvalues --- 0.64956 0.67982 1.26835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.55830213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41610 0.58390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 -0.00000 2.49978 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-0.00000 -0.00000 0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D101 -3.13732 0.00000 0.00000 -0.00000 0.00000 -3.13731 D102 0.01067 0.00000 0.00001 -0.00000 0.00001 0.01068 D103 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00001 0.00000 0.00001 -3.13138 D105 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D108 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D111 3.13331 0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 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=-2.148483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702344 2.570468 2 9 0 -3.564996 -1.114171 1.737627 3 9 0 -6.999098 -1.095560 -1.435144 4 8 0 -0.862145 0.280408 -1.255499 5 7 0 -2.126946 2.034444 0.725077 6 7 0 1.548479 -1.023542 0.234883 7 7 0 -1.823590 2.734433 -0.388039 8 7 0 -3.505500 3.733556 0.729325 9 7 0 8.645252 0.941879 -1.674423 10 6 0 -1.552604 -0.212119 -0.136556 11 6 0 -0.885705 -1.564381 0.263641 12 6 0 -1.427509 0.802197 1.023170 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803193 -2.516048 -0.930991 15 6 0 0.477800 -1.384750 0.873809 16 6 0 -3.962325 -0.889770 0.466351 17 6 0 -3.505769 -0.248697 -1.770253 18 6 0 2.649115 -0.969163 1.059425 19 6 0 -5.297604 -1.112380 0.175626 20 6 0 -4.837414 -0.458851 -2.113368 21 6 0 -3.131509 2.640541 1.374637 22 6 0 2.401409 -1.305544 2.367208 23 6 0 -5.712468 -0.887612 -1.128194 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680135 3.741451 -0.342072 26 6 0 5.121811 -0.587505 1.254833 27 6 0 4.012593 -0.151045 -0.844326 28 6 0 6.331137 -0.200182 0.703339 29 6 0 5.217100 0.237925 -1.407368 30 6 0 6.385647 0.216272 -0.634571 31 6 0 7.631335 0.616219 -1.208079 32 1 0 -1.529125 -2.009811 1.028751 33 1 0 -0.369366 1.031721 1.173159 34 1 0 -1.842806 0.403439 1.948684 35 1 0 -0.146163 -2.103349 -1.697949 36 1 0 -1.793761 -2.677184 -1.363973 37 1 0 -0.405026 -3.482873 -0.612485 38 1 0 -1.058665 1.234924 -1.317603 39 1 0 -2.798057 0.078640 -2.523534 40 1 0 -5.985817 -1.448919 0.941731 41 1 0 -5.195624 -0.296156 -3.123573 42 1 0 -3.545600 2.261302 2.298608 43 1 0 3.084232 -1.338180 3.204185 44 1 0 -2.700293 4.504343 -1.108287 45 1 0 5.100814 -0.914021 2.289274 46 1 0 3.102723 -0.136463 -1.433695 47 1 0 7.236261 -0.220311 1.300815 48 1 0 5.259447 0.559868 -2.442485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063951 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709492 3.119717 4.806279 7 N 5.921071 4.728922 6.523125 2.774725 1.349457 8 N 7.144560 4.951835 6.341176 4.780280 2.188015 9 N 9.346242 12.843660 15.778279 9.539582 11.090155 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661514 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088318 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830639 3.016978 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252692 9.966286 4.387396 5.651920 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945899 3.797042 6.067253 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127381 5.861579 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631320 11.124446 5.184324 6.609308 25 C 7.062642 5.355856 6.576087 4.014755 2.087749 26 C 4.699993 8.716140 12.426204 6.546966 7.726560 27 C 4.971360 8.063123 11.067904 4.911037 6.703232 28 C 6.074220 9.991926 13.530336 7.470698 8.748325 29 C 6.288586 9.425729 12.288793 6.081289 7.855559 30 C 6.761532 10.315653 13.472684 7.274624 8.810143 31 C 8.186046 11.705951 14.731983 8.500248 10.048508 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267977 3.890441 7.435181 2.589533 2.072515 34 H 3.397284 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946724 6.931625 2.527982 5.188052 36 H 4.785274 3.898745 5.440785 3.102745 5.164744 37 H 3.825526 4.595563 7.061007 3.845089 5.932527 38 H 5.197546 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850914 3.421825 6.093937 4.874069 2.130738 43 H 2.446362 6.812724 11.102062 6.171102 6.684081 44 H 7.997374 6.357250 7.067211 4.608913 3.128953 45 H 4.430974 8.685658 12.661442 7.039102 7.961198 46 H 4.901271 7.447931 10.147249 3.990703 6.059915 47 H 6.773856 10.846979 14.522293 8.507035 9.648059 48 H 7.112381 9.906894 12.410766 6.241869 8.171085 6 7 8 9 10 6 N 0.000000 7 N 5.087362 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698816 12.696937 0.000000 10 C 3.226932 2.969654 4.486859 10.377525 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428663 1.545785 13 C 4.666532 3.410017 4.383517 11.818154 1.533410 14 C 3.019470 5.376203 7.008328 10.088759 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294067 4.653277 12.918546 2.574774 17 C 5.492393 3.693143 4.701727 12.209585 2.546597 18 C 1.376308 5.984719 7.752665 6.861462 4.433726 19 C 6.846916 5.213872 5.196279 14.214285 3.864318 20 C 6.827356 4.717728 5.237478 13.562337 3.841697 21 C 6.052010 2.196928 1.323246 12.283090 3.593649 22 C 2.313833 6.462462 7.935160 7.769895 4.806104 23 C 7.389033 5.365670 5.447594 14.484113 4.329446 24 C 2.452421 6.704195 8.605403 5.392099 5.544177 25 C 6.396813 1.322826 1.352472 11.742110 4.116343 26 C 3.741541 7.872286 9.663240 4.830548 6.828228 27 C 2.828038 6.526500 8.607451 4.831674 5.610355 28 C 4.875571 8.735139 10.594074 3.509015 7.928364 29 C 4.212727 7.539422 9.636837 3.509857 6.902637 30 C 5.068657 8.590313 10.586136 2.591064 7.965386 31 C 6.463134 9.723935 11.726057 1.162565 9.283268 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963544 2.729714 4.163201 9.454106 2.159293 34 H 4.058842 3.300632 3.916767 11.109284 2.193480 35 H 2.788124 5.285240 7.158649 9.303921 2.827150 36 H 4.057270 5.498994 6.957696 11.052917 2.764282 37 H 3.253079 6.381034 7.968077 10.129841 3.498754 38 H 3.782603 1.922947 4.052169 9.714896 1.932041 39 H 5.264603 3.544455 4.943681 11.507192 2.708017 40 H 7.579327 6.049203 5.749360 15.054181 4.727129 41 H 7.569098 5.295114 5.825798 13.971493 4.711786 42 H 6.403030 3.226026 2.152159 12.889636 4.002482 43 H 3.357720 7.319628 8.675944 7.741088 5.824844 44 H 7.100259 2.102367 2.149252 11.905169 4.950400 45 H 4.105070 8.272037 9.904648 5.631900 7.116551 46 H 2.446781 5.796895 7.957657 5.651584 4.833256 47 H 5.842282 9.677998 11.460589 3.491130 8.905631 48 H 4.842187 7.688881 9.846673 3.492782 7.233071 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572704 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568913 7.040523 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699144 8.332877 6.603240 4.727326 27 C 5.217128 5.830173 7.057433 5.365868 4.119317 28 C 7.357798 7.829664 9.436958 7.676779 5.974430 29 C 6.579118 7.097657 8.327155 6.637411 5.504343 30 C 7.539898 8.008546 9.439469 7.696288 6.304057 31 C 8.914087 9.331437 10.738665 9.001619 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745091 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449206 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353312 6.867854 8.598604 6.913313 4.857714 46 H 4.563711 5.238346 6.214069 4.601230 3.711201 47 H 8.297505 8.728317 10.419849 8.653565 6.871320 48 H 7.042617 7.535574 8.578709 6.964301 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286968 6.822384 4.495999 4.968150 22 C 6.654565 7.289051 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792711 1.469597 9.263346 9.160905 25 C 4.872963 4.317714 7.249481 5.538847 5.043201 26 C 9.123299 9.148829 2.509596 10.488298 10.514157 27 C 8.115596 7.575793 2.480454 9.415107 8.945827 28 C 10.319257 10.143261 3.778283 11.676396 11.521167 29 C 9.436331 8.743965 3.759877 10.718591 10.103325 30 C 10.464983 9.967250 4.270427 11.786437 11.340182 31 C 11.810363 11.184776 5.698906 13.117171 12.547710 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780394 4.168581 5.119715 35 H 4.551929 3.838217 4.086939 5.570426 4.988465 36 H 3.353745 2.998931 5.341286 4.134719 3.840107 37 H 4.532378 4.627627 4.294391 5.493422 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668798 4.780932 7.095489 4.354113 5.341680 43 H 7.573029 8.328272 2.219346 8.915062 9.581339 44 H 5.759224 4.866044 7.954521 6.319971 5.496432 45 H 9.244681 9.539166 2.743429 10.612915 10.879284 46 H 7.354763 6.618008 2.667358 8.608590 7.975692 47 H 11.249570 11.172443 4.654133 12.615848 12.549389 48 H 9.777723 8.828063 4.627650 11.004647 10.153458 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037199 8.844631 0.000000 24 C 7.818870 2.537353 9.797081 0.000000 25 C 2.088739 7.657313 5.589388 7.946444 0.000000 26 C 8.862952 3.025482 11.097319 1.402697 9.064234 27 C 7.984669 3.773954 9.757045 1.402233 7.758633 28 C 9.902627 4.408293 12.201455 2.424119 9.891026 29 C 9.122027 4.955586 10.990916 2.424830 8.704934 30 C 10.024482 5.215434 12.158397 2.801036 9.731436 31 C 11.251983 6.620270 13.428514 4.229534 10.809416 32 H 4.930826 4.211479 4.838605 5.685552 6.023371 33 H 3.202863 3.816510 6.126076 4.650508 3.870171 34 H 2.644789 4.594469 5.109626 6.045810 4.134127 35 H 6.391992 4.863344 5.725940 4.887794 6.513149 36 H 6.129254 5.779494 4.314444 6.389366 6.559636 37 H 6.991321 4.636314 5.930454 5.351456 7.578925 38 H 3.677036 5.657201 5.118488 5.617435 3.140621 39 H 4.676565 7.271160 3.372597 7.414520 4.264840 40 H 5.005813 8.508707 2.162030 9.979216 6.286145 41 H 5.754880 9.427749 2.144408 9.833104 5.510599 42 H 1.081211 6.934985 5.133609 8.207312 3.148502 43 H 7.603479 1.080668 9.816030 2.946978 8.462064 44 H 3.134424 8.477099 6.176308 8.510962 1.081432 45 H 9.013468 2.728764 11.340497 2.164408 9.441429 46 H 7.379981 4.038001 8.852409 2.146097 7.047787 47 H 10.755490 5.068601 13.191473 3.407417 10.804145 48 H 9.450278 5.897567 11.144752 3.408387 8.807450 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072446 7.516551 8.388427 33 H 5.725520 4.966965 6.828987 6.204662 7.040102 34 H 7.068896 6.511071 8.290271 7.818743 8.626452 35 H 6.226416 4.672838 7.165448 5.859231 7.012557 36 H 7.684402 6.353357 8.742041 7.592885 8.706712 37 H 6.512754 5.538066 7.608111 6.788554 7.732878 38 H 6.938081 5.278500 7.794416 6.355100 7.544665 39 H 8.800234 7.018364 9.686725 8.094068 9.376968 40 H 11.145379 10.239271 12.382388 11.570179 12.582158 41 H 11.211815 9.487216 12.145810 10.566712 11.856793 42 H 9.183092 8.533682 10.303093 9.726932 10.555347 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627905 8.173442 10.343175 8.998715 10.058144 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357880 3.258345 0.000000 34 H 9.988483 2.601624 1.779663 0.000000 35 H 8.253818 3.058795 4.256964 4.739252 0.000000 36 H 9.985151 2.498109 4.714013 4.523974 1.776346 37 H 9.041039 2.475312 4.855034 4.871368 1.774353 38 H 8.712687 4.031751 2.592359 3.460473 3.481579 39 H 10.525760 4.311676 4.524648 4.584619 3.532026 40 H 13.939631 4.492691 6.144238 4.648626 6.441874 41 H 13.001247 5.798416 6.596812 6.120344 5.549361 42 H 11.829076 4.890921 3.587056 2.544328 6.824867 43 H 6.630528 5.144576 4.654979 5.374497 5.920460 44 H 11.039475 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837088 5.912232 7.075702 6.696508 46 H 4.596277 5.570197 4.496192 6.015832 3.807063 47 H 2.674027 8.950325 7.709049 9.123500 8.187711 48 H 2.674470 8.045959 6.706644 8.351577 6.071877 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154007 4.697136 2.411793 0.000000 40 H 4.939458 6.139853 6.048506 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393128 7.164720 4.507247 5.345642 4.643437 43 H 6.815850 5.598357 6.650641 8.331594 9.348622 44 H 7.243032 8.325244 3.664403 4.647508 7.102012 45 H 7.999382 6.733014 7.454309 9.302723 11.181028 46 H 5.516854 4.917026 4.383073 6.004433 9.485080 47 H 9.730293 8.526095 8.819276 10.742558 13.283891 48 H 7.835142 7.195757 6.452876 8.072269 11.914030 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598092 0.000000 44 H 5.773460 4.165658 9.284030 0.000000 45 H 11.648919 9.211039 2.254679 10.087584 0.000000 46 H 8.470168 7.992469 4.791075 7.437604 4.296215 47 H 13.195936 11.108669 4.702318 11.263269 2.453246 48 H 10.512144 10.144047 6.341848 8.983119 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499629954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2311 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002929 -0.000002006 2 9 0.000000447 -0.000002133 -0.000000321 3 9 -0.000000268 0.000001392 0.000000444 4 8 -0.000000295 0.000001372 0.000000618 5 7 0.000000041 -0.000000902 0.000002965 6 7 0.000000058 -0.000000255 -0.000001433 7 7 -0.000000135 0.000000380 0.000003596 8 7 0.000000027 -0.000001030 0.000005247 9 7 -0.000000426 0.000002154 -0.000000783 10 6 -0.000000024 0.000000080 0.000000215 11 6 0.000000112 -0.000000364 -0.000001498 12 6 0.000000222 -0.000001266 0.000001350 13 6 -0.000000070 0.000000429 0.000000271 14 6 -0.000000121 0.000001023 -0.000002594 15 6 0.000000276 -0.000000998 -0.000001604 16 6 0.000000109 -0.000000676 -0.000000069 17 6 -0.000000393 0.000001885 0.000000614 18 6 0.000000259 -0.000001142 -0.000001638 19 6 0.000000076 -0.000000401 0.000000032 20 6 -0.000000459 0.000002235 0.000000680 21 6 0.000000212 -0.000001677 0.000003820 22 6 0.000000571 -0.000002663 -0.000001907 23 6 -0.000000246 0.000001073 0.000000391 24 6 0.000000156 -0.000000455 -0.000001437 25 6 -0.000000169 0.000000279 0.000004936 26 6 0.000000296 -0.000001287 -0.000001721 27 6 -0.000000194 0.000001062 -0.000000995 28 6 0.000000167 -0.000000619 -0.000001549 29 6 -0.000000328 0.000001745 -0.000000831 30 6 -0.000000152 0.000000909 -0.000001111 31 6 -0.000000255 0.000001622 -0.000000946 32 1 0.000000296 -0.000001248 -0.000001845 33 1 0.000000235 -0.000001376 0.000001359 34 1 0.000000437 -0.000002306 0.000000972 35 1 -0.000000322 0.000001907 -0.000002263 36 1 -0.000000218 0.000001477 -0.000002551 37 1 -0.000000026 0.000000666 -0.000003787 38 1 -0.000000340 0.000001454 0.000001755 39 1 -0.000000577 0.000002771 0.000000824 40 1 0.000000265 -0.000001295 -0.000000200 41 1 -0.000000700 0.000003379 0.000000940 42 1 0.000000467 -0.000002758 0.000003457 43 1 0.000000780 -0.000003584 -0.000002123 44 1 -0.000000396 0.000001167 0.000005850 45 1 0.000000551 -0.000002464 -0.000002108 46 1 -0.000000321 0.000001707 -0.000000761 47 1 0.000000310 -0.000001267 -0.000001795 48 1 -0.000000569 0.000002928 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005850 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000017 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 21 22 39 DE= 1.73D-11 DEPred=-2.15D-11 R=-8.04D-01 Trust test=-8.04D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00150 0.00263 0.00371 0.00510 Eigenvalues --- 0.00570 0.00989 0.01259 0.01458 0.01515 Eigenvalues --- 0.01806 0.01898 0.01974 0.02068 0.02074 Eigenvalues --- 0.02135 0.02143 0.02166 0.02174 0.02185 Eigenvalues --- 0.02188 0.02206 0.02212 0.02226 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02296 0.02479 Eigenvalues --- 0.02512 0.02525 0.02921 0.03884 0.04242 Eigenvalues --- 0.04842 0.04949 0.05521 0.05616 0.05697 Eigenvalues --- 0.05863 0.05928 0.06537 0.06694 0.07034 Eigenvalues --- 0.07296 0.08171 0.08650 0.09393 0.12377 Eigenvalues --- 0.14576 0.15072 0.15858 0.15963 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16033 Eigenvalues --- 0.16044 0.16069 0.16120 0.16989 0.17364 Eigenvalues --- 0.17800 0.18884 0.20157 0.21993 0.22266 Eigenvalues --- 0.22718 0.22879 0.23464 0.23911 0.24204 Eigenvalues --- 0.24300 0.24645 0.24858 0.24959 0.25009 Eigenvalues --- 0.25145 0.25574 0.25896 0.26661 0.27199 Eigenvalues --- 0.27880 0.28647 0.29331 0.30357 0.31062 Eigenvalues --- 0.32447 0.32971 0.34032 0.34455 0.34520 Eigenvalues --- 0.34530 0.34613 0.34805 0.35071 0.35399 Eigenvalues --- 0.35406 0.35425 0.35464 0.35484 0.35549 Eigenvalues --- 0.35574 0.35635 0.35760 0.35981 0.36051 Eigenvalues --- 0.36436 0.41282 0.41855 0.42464 0.42783 Eigenvalues --- 0.43001 0.44706 0.45257 0.45668 0.46400 Eigenvalues --- 0.46765 0.47276 0.47593 0.47649 0.48091 Eigenvalues --- 0.48944 0.49009 0.49496 0.50167 0.52401 Eigenvalues --- 0.53439 0.54580 0.56488 0.57039 0.61362 Eigenvalues --- 0.64963 0.67834 1.26769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.91960695D-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: 0.66948 0.33052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 -0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 -0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A15 1.94124 0.00000 -0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 0.00000 1.94567 A26 1.90619 0.00000 -0.00000 0.00000 -0.00000 1.90619 A27 2.14723 0.00000 -0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 -0.00000 0.00000 1.92430 A31 1.93075 0.00000 -0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 -0.00000 0.00000 -0.00000 1.89660 A35 1.89143 0.00000 -0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 -0.00000 0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 -0.00000 0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 0.00000 -0.00000 2.00063 A46 2.07673 0.00000 -0.00000 0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11072 0.00000 -0.00000 0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 -0.00000 0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 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A73 2.07317 -0.00000 -0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 -0.00000 0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 0.00000 2.09106 A76 2.09934 0.00000 -0.00000 0.00000 -0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 0.00000 2.09051 A79 2.10025 0.00000 -0.00000 0.00000 -0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 0.00000 2.09243 A81 2.09255 -0.00000 -0.00000 0.00000 -0.00000 2.09255 A82 2.09450 -0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 -0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 -0.00000 0.00000 0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 0.00000 0.00000 3.13423 D5 -2.80787 0.00000 -0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 -0.00000 -0.00000 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-3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.299559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702337 2.570467 2 9 0 -3.564998 -1.114177 1.737624 3 9 0 -6.999096 -1.095562 -1.435151 4 8 0 -0.862145 0.280416 -1.255495 5 7 0 -2.126951 2.034444 0.725084 6 7 0 1.548480 -1.023540 0.234882 7 7 0 -1.823594 2.734437 -0.388029 8 7 0 -3.505509 3.733552 0.729334 9 7 0 8.645257 0.941863 -1.674430 10 6 0 -1.552605 -0.212116 -0.136554 11 6 0 -0.885704 -1.564378 0.263639 12 6 0 -1.427512 0.802197 1.023175 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803190 -2.516043 -0.930994 15 6 0 0.477801 -1.384746 0.873808 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505768 -0.248692 -1.770254 18 6 0 2.649116 -0.969159 1.059424 19 6 0 -5.297604 -1.112384 0.175621 20 6 0 -4.837412 -0.458846 -2.113371 21 6 0 -3.131517 2.640536 1.374644 22 6 0 2.401409 -1.305538 2.367208 23 6 0 -5.712467 -0.887613 -1.128199 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680142 3.741452 -0.342061 26 6 0 5.121809 -0.587486 1.254838 27 6 0 4.012598 -0.151067 -0.844334 28 6 0 6.331137 -0.200168 0.703342 29 6 0 5.217106 0.237899 -1.407377 30 6 0 6.385650 0.216264 -0.634575 31 6 0 7.631340 0.616206 -1.208084 32 1 0 -1.529124 -2.009811 1.028749 33 1 0 -0.369370 1.031722 1.173166 34 1 0 -1.842810 0.403436 1.948687 35 1 0 -0.146162 -2.103341 -1.697952 36 1 0 -1.793758 -2.677179 -1.363976 37 1 0 -0.405022 -3.482868 -0.612491 38 1 0 -1.058667 1.234931 -1.317596 39 1 0 -2.798055 0.078649 -2.523533 40 1 0 -5.985817 -1.448927 0.941724 41 1 0 -5.195621 -0.296149 -3.123576 42 1 0 -3.545610 2.261293 2.298612 43 1 0 3.084232 -1.338174 3.204185 44 1 0 -2.700300 4.504347 -1.108273 45 1 0 5.100810 -0.913983 2.289284 46 1 0 3.102731 -0.136498 -1.433707 47 1 0 7.236258 -0.220283 1.300823 48 1 0 5.259457 0.559825 -2.442500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063946 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119718 4.806283 7 N 5.921066 4.728923 6.523126 2.774726 1.349457 8 N 7.144555 4.951835 6.341174 4.780280 2.188015 9 N 9.346242 12.843665 15.778280 9.539586 11.090170 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387395 5.651923 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649722 21 C 5.945894 3.797042 6.067251 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127378 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631324 11.124446 5.184324 6.609315 25 C 7.062637 5.355856 6.576086 4.014755 2.087749 26 C 4.699993 8.716140 12.426203 6.546963 7.726557 27 C 4.971360 8.063129 11.067906 4.911044 6.703253 28 C 6.074220 9.991928 13.530336 7.470696 8.748326 29 C 6.288586 9.425736 12.288795 6.081297 7.855580 30 C 6.761532 10.315658 13.472685 7.274626 8.810155 31 C 8.186046 11.705956 14.731984 8.500252 10.048521 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267971 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946723 6.931622 2.527982 5.188052 36 H 4.785276 3.898742 5.440783 3.102747 5.164744 37 H 3.825530 4.595561 7.061007 3.845090 5.932527 38 H 5.197541 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934187 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850910 3.421824 6.093934 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171099 6.684080 44 H 7.997369 6.357251 7.067211 4.608914 3.128953 45 H 4.430975 8.685656 12.661441 7.039096 7.961185 46 H 4.901272 7.447940 10.147252 3.990716 6.059946 47 H 6.773856 10.846979 14.522292 8.507031 9.648054 48 H 7.112382 9.906903 12.410769 6.241879 8.171115 6 7 8 9 10 6 N 0.000000 7 N 5.087366 0.000000 8 N 6.958249 2.252903 0.000000 9 N 7.607399 10.698831 12.696957 0.000000 10 C 3.226934 2.969654 4.486858 10.377529 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579281 2.425268 3.605171 10.428675 1.545785 13 C 4.666533 3.410018 4.383516 11.818157 1.533410 14 C 3.019468 5.376204 7.008328 10.088754 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653276 12.918550 2.574774 17 C 5.492393 3.693143 4.701724 12.209586 2.546597 18 C 1.376308 5.984720 7.752668 6.861463 4.433727 19 C 6.846917 5.213873 5.196278 14.214288 3.864318 20 C 6.827356 4.717728 5.237475 13.562338 3.841697 21 C 6.052015 2.196928 1.323246 12.283108 3.593648 22 C 2.313833 6.462459 7.935159 7.769895 4.806103 23 C 7.389034 5.365671 5.447592 14.484114 4.329446 24 C 2.452421 6.704200 8.605411 5.392099 5.544179 25 C 6.396817 1.322826 1.352472 11.742128 4.116343 26 C 3.741541 7.872281 9.663237 4.830548 6.828227 27 C 2.828037 6.526522 8.607476 4.831674 5.610362 28 C 4.875571 8.735138 10.594075 3.509015 7.928364 29 C 4.212726 7.539445 9.636864 3.509857 6.902644 30 C 5.068657 8.590325 10.586151 2.591064 7.965389 31 C 6.463134 9.723948 11.726075 1.162565 9.283272 32 H 3.327852 4.960026 6.081280 10.933324 2.142472 33 H 2.963550 2.729713 4.163201 9.454119 2.159293 34 H 4.058847 3.300632 3.916767 11.109295 2.193480 35 H 2.788123 5.285240 7.158649 9.303916 2.827150 36 H 4.057269 5.498995 6.957695 11.052913 2.764282 37 H 3.253076 6.381035 7.968076 10.129832 3.498754 38 H 3.782605 1.922947 4.052169 9.714903 1.932041 39 H 5.264603 3.544454 4.943678 11.507193 2.708017 40 H 7.579328 6.049204 5.749359 15.054184 4.727129 41 H 7.569098 5.295113 5.825795 13.971492 4.711786 42 H 6.403036 3.226026 2.152159 12.889654 4.002481 43 H 3.357720 7.319625 8.675943 7.741089 5.824843 44 H 7.100263 2.102367 2.149253 11.905187 4.950400 45 H 4.105072 8.272022 9.904633 5.631900 7.116546 46 H 2.446780 5.796930 7.957693 5.651584 4.833268 47 H 5.842282 9.677991 11.460583 3.491130 8.905629 48 H 4.842186 7.688914 9.846711 3.492782 7.233082 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568918 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166604 6.699142 8.332876 6.603242 4.727327 27 C 5.217127 5.830189 7.057438 5.365859 4.119316 28 C 7.357798 7.829665 9.436958 7.676780 5.974430 29 C 6.579118 7.097674 8.327160 6.637402 5.504343 30 C 7.539898 8.008555 9.439471 7.696284 6.304057 31 C 8.914087 9.331447 10.738668 9.001614 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915534 6.385464 5.613511 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353313 6.867845 8.598601 6.913320 4.857715 46 H 4.563709 5.238370 6.214077 4.601215 3.711200 47 H 8.297505 8.728314 10.419847 8.653568 6.871321 48 H 7.042615 7.535596 8.578716 6.964288 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286966 6.822388 4.495997 4.968147 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792711 1.469597 9.263347 9.160905 25 C 4.872963 4.317713 7.249484 5.538847 5.043199 26 C 9.123299 9.148827 2.509597 10.488298 10.514155 27 C 8.115601 7.575796 2.480455 9.415110 8.945829 28 C 10.319257 10.143260 3.778283 11.676396 11.521166 29 C 9.436336 8.743968 3.759877 10.718595 10.103327 30 C 10.464986 9.967251 4.270428 11.786439 11.340182 31 C 11.810366 11.184777 5.698906 13.117174 12.547711 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353742 2.998931 5.341285 4.134716 3.840107 37 H 4.532377 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780929 7.095494 4.354110 5.341676 43 H 7.573030 8.328271 2.219346 8.915063 9.581339 44 H 5.759224 4.866043 7.954523 6.319971 5.496431 45 H 9.244679 9.539163 2.743429 10.612914 10.879281 46 H 7.354770 6.618014 2.667357 8.608596 7.975695 47 H 11.249570 11.172440 4.654134 12.615847 12.549387 48 H 9.777729 8.828068 4.627650 11.004652 10.153461 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818878 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589387 7.946450 0.000000 26 C 8.862950 3.025482 11.097318 1.402697 9.064229 27 C 7.984691 3.773955 9.757047 1.402233 7.758658 28 C 9.902629 4.408293 12.201455 2.424119 9.891026 29 C 9.122051 4.955587 10.990918 2.424830 8.704960 30 C 10.024497 5.215434 12.158398 2.801036 9.731450 31 C 11.251999 6.620271 13.428515 4.229534 10.809432 32 H 4.930824 4.211479 4.838607 5.685552 6.023370 33 H 3.202863 3.816509 6.126076 4.650515 3.870171 34 H 2.644789 4.594469 5.109626 6.045816 4.134127 35 H 6.391991 4.863345 5.725938 4.887792 6.513149 36 H 6.129252 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636315 5.930453 5.351452 7.578925 38 H 3.677036 5.657198 5.118488 5.617437 3.140621 39 H 4.676563 7.271158 3.372597 7.414519 4.264839 40 H 5.005812 8.508709 2.162030 9.979218 6.286145 41 H 5.754878 9.427748 2.144408 9.833103 5.510597 42 H 1.081211 6.934985 5.133606 8.207321 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462061 44 H 3.134424 8.477096 6.176307 8.510969 1.081432 45 H 9.013455 2.728763 11.340495 2.164408 9.441413 46 H 7.380014 4.038002 8.852413 2.146097 7.047824 47 H 10.755486 5.068601 13.191472 3.407417 10.804138 48 H 9.450312 5.897568 11.144755 3.408387 8.807488 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725518 4.966985 6.828988 6.204682 7.040114 34 H 7.068895 6.511087 8.290273 7.818759 8.626461 35 H 6.226419 4.672828 7.165450 5.859222 7.012553 36 H 7.684405 6.353349 8.742042 7.592877 8.706708 37 H 6.512757 5.538051 7.608112 6.788540 7.732871 38 H 6.938077 5.278513 7.794414 6.355113 7.544671 39 H 8.800231 7.018367 9.686723 8.094070 9.376969 40 H 11.145379 10.239275 12.382389 11.570183 12.582161 41 H 11.211813 9.487217 12.145808 10.566713 11.856793 42 H 9.183091 8.533704 10.303096 9.726956 10.555361 43 H 2.918083 4.319907 4.253430 5.319743 5.296388 44 H 9.627900 8.173466 10.343174 8.998742 10.058158 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357892 3.258344 0.000000 34 H 9.988493 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256966 4.739253 0.000000 36 H 9.985147 2.498109 4.714013 4.523973 1.776346 37 H 9.041031 2.475312 4.855035 4.871368 1.774353 38 H 8.712693 4.031751 2.592358 3.460473 3.481579 39 H 10.525761 4.311677 4.524648 4.584619 3.532025 40 H 13.939634 4.492691 6.144238 4.648626 6.441872 41 H 13.001247 5.798417 6.596812 6.120344 5.549359 42 H 11.829093 4.890919 3.587056 2.544328 6.824866 43 H 6.630529 5.144576 4.654977 5.374497 5.920461 44 H 11.039492 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837090 5.912221 7.075695 6.696516 46 H 4.596277 5.570195 4.496222 6.015854 3.807046 47 H 2.674027 8.950326 7.709046 9.123498 8.187714 48 H 2.674470 8.045957 6.706670 8.351597 6.071863 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154009 4.697137 2.411792 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345639 4.643435 43 H 6.815850 5.598358 6.650638 8.331593 9.348624 44 H 7.243033 8.325245 3.664404 4.647506 7.102012 45 H 7.999390 6.733026 7.454299 9.302719 11.181027 46 H 5.516841 4.917003 4.383096 6.004439 9.485085 47 H 9.730297 8.526100 8.819271 10.742555 13.283891 48 H 7.835130 7.195736 6.452896 8.072273 11.914035 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598093 0.000000 44 H 5.773459 4.165658 9.284027 0.000000 45 H 11.648916 9.211028 2.254677 10.087567 0.000000 46 H 8.470171 7.992500 4.791076 7.437642 4.296215 47 H 13.195933 11.108666 4.702317 11.263261 2.453246 48 H 10.512146 10.144079 6.341850 8.983159 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497974146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 339 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3097 1657. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002953 -0.000002029 2 9 0.000000435 -0.000002119 -0.000000376 3 9 -0.000000281 0.000001390 0.000000445 4 8 -0.000000297 0.000001396 0.000000611 5 7 0.000000153 -0.000000946 0.000002855 6 7 0.000000142 -0.000000221 -0.000001415 7 7 -0.000000219 0.000000354 0.000003660 8 7 0.000000025 -0.000000920 0.000005116 9 7 -0.000000432 0.000002166 -0.000000779 10 6 -0.000000009 0.000000084 0.000000212 11 6 0.000000106 -0.000000341 -0.000001486 12 6 0.000000191 -0.000001219 0.000001348 13 6 -0.000000085 0.000000424 0.000000259 14 6 -0.000000123 0.000001011 -0.000002596 15 6 0.000000225 -0.000001026 -0.000001558 16 6 0.000000126 -0.000000698 0.000000024 17 6 -0.000000403 0.000001884 0.000000599 18 6 0.000000281 -0.000001170 -0.000001618 19 6 0.000000089 -0.000000394 0.000000045 20 6 -0.000000468 0.000002230 0.000000682 21 6 0.000000248 -0.000001701 0.000003841 22 6 0.000000596 -0.000002625 -0.000001965 23 6 -0.000000233 0.000001088 0.000000351 24 6 0.000000122 -0.000000460 -0.000001444 25 6 -0.000000174 0.000000257 0.000005008 26 6 0.000000254 -0.000001308 -0.000001747 27 6 -0.000000202 0.000001059 -0.000000939 28 6 0.000000165 -0.000000665 -0.000001457 29 6 -0.000000437 0.000001758 -0.000000870 30 6 -0.000000214 0.000000894 -0.000001078 31 6 -0.000000107 0.000001659 -0.000001014 32 1 0.000000298 -0.000001251 -0.000001846 33 1 0.000000233 -0.000001380 0.000001362 34 1 0.000000431 -0.000002317 0.000000984 35 1 -0.000000315 0.000001913 -0.000002269 36 1 -0.000000226 0.000001478 -0.000002552 37 1 -0.000000025 0.000000661 -0.000003784 38 1 -0.000000331 0.000001446 0.000001745 39 1 -0.000000572 0.000002764 0.000000826 40 1 0.000000257 -0.000001293 -0.000000195 41 1 -0.000000696 0.000003374 0.000000946 42 1 0.000000440 -0.000002774 0.000003518 43 1 0.000000764 -0.000003582 -0.000002136 44 1 -0.000000399 0.000001151 0.000005863 45 1 0.000000563 -0.000002484 -0.000002118 46 1 -0.000000308 0.000001730 -0.000000757 47 1 0.000000331 -0.000001284 -0.000001803 48 1 -0.000000558 0.000002962 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005863 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000025 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 21 22 40 DE= 2.18D-11 DEPred=-4.30D-12 R=-5.08D+00 Trust test=-5.08D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00065 0.00239 0.00273 0.00365 0.00517 Eigenvalues --- 0.00567 0.00992 0.01259 0.01457 0.01514 Eigenvalues --- 0.01805 0.01899 0.01980 0.02068 0.02074 Eigenvalues --- 0.02135 0.02143 0.02164 0.02175 0.02185 Eigenvalues --- 0.02189 0.02206 0.02212 0.02227 0.02240 Eigenvalues --- 0.02251 0.02269 0.02277 0.02295 0.02477 Eigenvalues --- 0.02512 0.02524 0.02921 0.03888 0.04302 Eigenvalues --- 0.04854 0.04943 0.05518 0.05612 0.05693 Eigenvalues --- 0.05854 0.05924 0.06540 0.06697 0.07026 Eigenvalues --- 0.07290 0.08190 0.08614 0.09396 0.12351 Eigenvalues --- 0.14358 0.15011 0.15859 0.15963 0.16001 Eigenvalues --- 0.16002 0.16003 0.16007 0.16009 0.16033 Eigenvalues --- 0.16055 0.16060 0.16125 0.16986 0.17376 Eigenvalues --- 0.17814 0.18889 0.20057 0.21932 0.22189 Eigenvalues --- 0.22632 0.22814 0.23438 0.23909 0.24128 Eigenvalues --- 0.24268 0.24654 0.24870 0.24961 0.25006 Eigenvalues --- 0.25153 0.25573 0.25884 0.26618 0.27168 Eigenvalues --- 0.27861 0.28596 0.29343 0.30259 0.31095 Eigenvalues --- 0.32466 0.32946 0.33812 0.34452 0.34502 Eigenvalues --- 0.34531 0.34618 0.34797 0.35058 0.35389 Eigenvalues --- 0.35403 0.35427 0.35455 0.35476 0.35546 Eigenvalues --- 0.35591 0.35632 0.35735 0.35940 0.36054 Eigenvalues --- 0.36373 0.41169 0.41843 0.42464 0.42744 Eigenvalues --- 0.42999 0.44438 0.45237 0.45669 0.46379 Eigenvalues --- 0.46762 0.47212 0.47593 0.47644 0.48001 Eigenvalues --- 0.48824 0.48985 0.49459 0.50120 0.52450 Eigenvalues --- 0.53436 0.54521 0.56509 0.57051 0.61288 Eigenvalues --- 0.64980 0.67910 1.26799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.14374600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41879 0.58121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.086916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702337 2.570468 2 9 0 -3.564997 -1.114174 1.737625 3 9 0 -6.999096 -1.095562 -1.435149 4 8 0 -0.862145 0.280413 -1.255496 5 7 0 -2.126950 2.034444 0.725081 6 7 0 1.548480 -1.023541 0.234883 7 7 0 -1.823593 2.734435 -0.388033 8 7 0 -3.505507 3.733553 0.729330 9 7 0 8.645255 0.941868 -1.674428 10 6 0 -1.552605 -0.212117 -0.136555 11 6 0 -0.885704 -1.564379 0.263640 12 6 0 -1.427511 0.802197 1.023173 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803191 -2.516045 -0.930992 15 6 0 0.477801 -1.384747 0.873808 16 6 0 -3.962325 -0.889772 0.466349 17 6 0 -3.505768 -0.248694 -1.770254 18 6 0 2.649115 -0.969160 1.059425 19 6 0 -5.297604 -1.112383 0.175622 20 6 0 -4.837412 -0.458849 -2.113370 21 6 0 -3.131515 2.640537 1.374641 22 6 0 2.401409 -1.305538 2.367208 23 6 0 -5.712467 -0.887613 -1.128198 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680141 3.741452 -0.342066 26 6 0 5.121811 -0.587497 1.254835 27 6 0 4.012596 -0.151056 -0.844330 28 6 0 6.331138 -0.200177 0.703340 29 6 0 5.217103 0.237911 -1.407373 30 6 0 6.385649 0.216267 -0.634573 31 6 0 7.631339 0.616210 -1.208083 32 1 0 -1.529124 -2.009810 1.028751 33 1 0 -0.369369 1.031722 1.173164 34 1 0 -1.842809 0.403437 1.948686 35 1 0 -0.146162 -2.103344 -1.697950 36 1 0 -1.793759 -2.677181 -1.363974 37 1 0 -0.405023 -3.482870 -0.612488 38 1 0 -1.058666 1.234929 -1.317599 39 1 0 -2.798055 0.078645 -2.523533 40 1 0 -5.985817 -1.448924 0.941726 41 1 0 -5.195621 -0.296152 -3.123575 42 1 0 -3.545607 2.261296 2.298610 43 1 0 3.084231 -1.338174 3.204186 44 1 0 -2.700299 4.504345 -1.108279 45 1 0 5.100812 -0.914003 2.289279 46 1 0 3.102727 -0.136479 -1.433701 47 1 0 7.236260 -0.220300 1.300818 48 1 0 5.259453 0.559846 -2.442493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063947 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119717 4.806282 7 N 5.921067 4.728922 6.523125 2.774725 1.349457 8 N 7.144556 4.951834 6.341174 4.780280 2.188015 9 N 9.346242 12.843663 15.778280 9.539585 11.090165 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661510 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966286 4.387395 5.651922 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945895 3.797041 6.067251 4.199744 1.341055 22 C 1.710911 6.002583 10.142559 5.127379 5.861578 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124446 5.184324 6.609313 25 C 7.062638 5.355855 6.576086 4.014755 2.087749 26 C 4.699993 8.716141 12.426203 6.546965 7.726560 27 C 4.971360 8.063126 11.067905 4.911040 6.703244 28 C 6.074220 9.991928 13.530336 7.470697 8.748328 29 C 6.288586 9.425733 12.288794 6.081293 7.855571 30 C 6.761532 10.315656 13.472685 7.274625 8.810151 31 C 8.186046 11.705954 14.731984 8.500251 10.048517 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267973 3.890441 7.435181 2.589533 2.072515 34 H 3.397281 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946723 6.931623 2.527982 5.188052 36 H 4.785276 3.898743 5.440783 3.102747 5.164744 37 H 3.825529 4.595562 7.061007 3.845090 5.932526 38 H 5.197543 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850848 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850910 3.421824 6.093935 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171099 6.684079 44 H 7.997370 6.357250 7.067210 4.608914 3.128953 45 H 4.430974 8.685658 12.661442 7.039099 7.961193 46 H 4.901271 7.447936 10.147250 3.990710 6.059931 47 H 6.773856 10.846980 14.522292 8.507033 9.648059 48 H 7.112381 9.906899 12.410767 6.241874 8.171102 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958247 2.252903 0.000000 9 N 7.607399 10.698827 12.696952 0.000000 10 C 3.226934 2.969654 4.486858 10.377528 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428671 1.545785 13 C 4.666532 3.410017 4.383516 11.818156 1.533410 14 C 3.019468 5.376204 7.008328 10.088756 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517286 4.294067 4.653276 12.918549 2.574774 17 C 5.492393 3.693143 4.701725 12.209586 2.546597 18 C 1.376308 5.984720 7.752667 6.861463 4.433727 19 C 6.846917 5.213872 5.196277 14.214287 3.864318 20 C 6.827356 4.717728 5.237476 13.562337 3.841697 21 C 6.052014 2.196928 1.323246 12.283103 3.593648 22 C 2.313833 6.462460 7.935159 7.769895 4.806103 23 C 7.389033 5.365670 5.447592 14.484114 4.329446 24 C 2.452421 6.704199 8.605409 5.392099 5.544178 25 C 6.396816 1.322826 1.352472 11.742123 4.116343 26 C 3.741541 7.872286 9.663241 4.830549 6.828228 27 C 2.828038 6.526513 8.607466 4.831675 5.610359 28 C 4.875571 8.735140 10.594078 3.509015 7.928364 29 C 4.212726 7.539436 9.636853 3.509857 6.902641 30 C 5.068657 8.590321 10.586147 2.591064 7.965388 31 C 6.463134 9.723944 11.726070 1.162565 9.283270 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963549 2.729713 4.163201 9.454115 2.159293 34 H 4.058846 3.300632 3.916767 11.109291 2.193480 35 H 2.788123 5.285240 7.158649 9.303918 2.827150 36 H 4.057269 5.498995 6.957695 11.052914 2.764282 37 H 3.253077 6.381034 7.968076 10.129835 3.498754 38 H 3.782604 1.922947 4.052169 9.714901 1.932041 39 H 5.264603 3.544455 4.943679 11.507193 2.708017 40 H 7.579328 6.049203 5.749358 15.054183 4.727129 41 H 7.569098 5.295113 5.825796 13.971492 4.711786 42 H 6.403034 3.226026 2.152159 12.889649 4.002482 43 H 3.357720 7.319626 8.675942 7.741088 5.824843 44 H 7.100262 2.102367 2.149253 11.905182 4.950400 45 H 4.105071 8.272031 9.904643 5.631900 7.116549 46 H 2.446780 5.796913 7.957676 5.651584 4.833262 47 H 5.842282 9.677997 11.460589 3.491130 8.905630 48 H 4.842187 7.688900 9.846694 3.492782 7.233077 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568916 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166604 6.699144 8.332877 6.603240 4.727326 27 C 5.217128 5.830182 7.057435 5.365863 4.119316 28 C 7.357798 7.829667 9.436958 7.676779 5.974430 29 C 6.579118 7.097667 8.327158 6.637406 5.504343 30 C 7.539898 8.008552 9.439470 7.696286 6.304057 31 C 8.914087 9.331444 10.738667 9.001616 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353312 6.867851 8.598603 6.913316 4.857715 46 H 4.563710 5.238359 6.214073 4.601222 3.711200 47 H 8.297505 8.728317 10.419848 8.653565 6.871320 48 H 7.042616 7.535586 8.578713 6.964294 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286967 6.822387 4.495998 4.968148 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792711 1.469597 9.263347 9.160904 25 C 4.872962 4.317713 7.249483 5.538846 5.043199 26 C 9.123300 9.148828 2.509596 10.488299 10.514156 27 C 8.115598 7.575794 2.480454 9.415109 8.945828 28 C 10.319258 10.143260 3.778283 11.676397 11.521166 29 C 9.436334 8.743966 3.759877 10.718593 10.103325 30 C 10.464985 9.967251 4.270427 11.786438 11.340182 31 C 11.810365 11.184777 5.698907 13.117173 12.547710 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623219 5.466240 5.743389 34 H 2.891723 4.125678 4.780397 4.168582 5.119715 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353743 2.998931 5.341285 4.134717 3.840106 37 H 4.532377 4.627627 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668796 4.780930 7.095492 4.354110 5.341678 43 H 7.573029 8.328271 2.219346 8.915063 9.581338 44 H 5.759223 4.866043 7.954522 6.319970 5.496431 45 H 9.244680 9.539164 2.743429 10.612915 10.879282 46 H 7.354767 6.618011 2.667357 8.608593 7.975693 47 H 11.249571 11.172441 4.654134 12.615848 12.549388 48 H 9.777726 8.828065 4.627650 11.004650 10.153459 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818876 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589387 7.946449 0.000000 26 C 8.862953 3.025482 11.097319 1.402697 9.064234 27 C 7.984682 3.773954 9.757046 1.402233 7.758647 28 C 9.902631 4.408293 12.201455 2.424119 9.891029 29 C 9.122041 4.955586 10.990917 2.424830 8.704949 30 C 10.024492 5.215434 12.158397 2.801036 9.731446 31 C 11.251994 6.620271 13.428515 4.229534 10.809428 32 H 4.930824 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816509 6.126076 4.650513 3.870171 34 H 2.644789 4.594469 5.109626 6.045815 4.134127 35 H 6.391992 4.863345 5.725938 4.887792 6.513149 36 H 6.129252 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636315 5.930453 5.351454 7.578925 38 H 3.677036 5.657199 5.118488 5.617436 3.140621 39 H 4.676564 7.271159 3.372597 7.414519 4.264839 40 H 5.005811 8.508708 2.162030 9.979218 6.286145 41 H 5.754879 9.427748 2.144408 9.833103 5.510597 42 H 1.081211 6.934985 5.133607 8.207318 3.148502 43 H 7.603478 1.080668 9.816030 2.946978 8.462061 44 H 3.134424 8.477097 6.176307 8.510967 1.081432 45 H 9.013464 2.728764 11.340496 2.164408 9.441423 46 H 7.379999 4.038002 8.852411 2.146097 7.047807 47 H 10.755492 5.068601 13.191473 3.407417 10.804145 48 H 9.450297 5.897567 11.144753 3.408387 8.807471 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072446 7.516551 8.388427 33 H 5.725521 4.966977 6.828989 6.204674 7.040110 34 H 7.068897 6.511080 8.290274 7.818752 8.626458 35 H 6.226417 4.672832 7.165448 5.859226 7.012555 36 H 7.684403 6.353353 8.742041 7.592881 8.706709 37 H 6.512754 5.538058 7.608110 6.788546 7.732873 38 H 6.938079 5.278507 7.794416 6.355107 7.544669 39 H 8.800232 7.018365 9.686724 8.094068 9.376968 40 H 11.145379 10.239273 12.382389 11.570182 12.582160 41 H 11.211813 9.487216 12.145808 10.566712 11.856793 42 H 9.183094 8.533695 10.303098 9.726947 10.555357 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627905 8.173456 10.343178 8.998731 10.058154 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357889 3.258344 0.000000 34 H 9.988490 2.601623 1.779663 0.000000 35 H 8.253815 3.058795 4.256965 4.739253 0.000000 36 H 9.985149 2.498109 4.714013 4.523973 1.776346 37 H 9.041034 2.475312 4.855035 4.871367 1.774353 38 H 8.712691 4.031751 2.592358 3.460473 3.481580 39 H 10.525761 4.311676 4.524648 4.584619 3.532025 40 H 13.939633 4.492691 6.144238 4.648626 6.441873 41 H 13.001247 5.798417 6.596812 6.120344 5.549359 42 H 11.829088 4.890920 3.587056 2.544328 6.824866 43 H 6.630529 5.144576 4.654977 5.374497 5.920461 44 H 11.039487 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837089 5.912228 7.075700 6.696511 46 H 4.596277 5.570196 4.496208 6.015844 3.807055 47 H 2.674027 8.950326 7.709050 9.123501 8.187712 48 H 2.674470 8.045958 6.706659 8.351589 6.071869 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939455 6.139851 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345640 4.643435 43 H 6.815850 5.598358 6.650639 8.331593 9.348624 44 H 7.243032 8.325244 3.664404 4.647507 7.102011 45 H 7.999385 6.733019 7.454304 9.302721 11.181028 46 H 5.516847 4.917014 4.383085 6.004435 9.485083 47 H 9.730294 8.526096 8.819274 10.742556 13.283892 48 H 7.835135 7.195746 6.452887 8.072271 11.914033 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773459 4.165658 9.284027 0.000000 45 H 11.648917 9.211036 2.254678 10.087578 0.000000 46 H 8.470169 7.992485 4.791076 7.437624 4.296215 47 H 13.195934 11.108671 4.702318 11.263268 2.453246 48 H 10.512144 10.144065 6.341849 8.983142 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498743935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2297 1765. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1475 484. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002932 -0.000002030 2 9 0.000000429 -0.000002123 -0.000000382 3 9 -0.000000291 0.000001388 0.000000440 4 8 -0.000000295 0.000001386 0.000000615 5 7 0.000000153 -0.000000950 0.000002869 6 7 0.000000112 -0.000000240 -0.000001418 7 7 -0.000000202 0.000000364 0.000003674 8 7 0.000000054 -0.000000921 0.000005106 9 7 -0.000000393 0.000002177 -0.000000796 10 6 -0.000000011 0.000000085 0.000000206 11 6 0.000000113 -0.000000352 -0.000001476 12 6 0.000000201 -0.000001215 0.000001338 13 6 -0.000000094 0.000000419 0.000000265 14 6 -0.000000130 0.000001006 -0.000002589 15 6 0.000000223 -0.000001014 -0.000001573 16 6 0.000000137 -0.000000695 0.000000018 17 6 -0.000000398 0.000001886 0.000000605 18 6 0.000000275 -0.000001141 -0.000001601 19 6 0.000000090 -0.000000396 0.000000044 20 6 -0.000000470 0.000002232 0.000000677 21 6 0.000000236 -0.000001708 0.000003827 22 6 0.000000591 -0.000002652 -0.000001954 23 6 -0.000000225 0.000001086 0.000000360 24 6 0.000000119 -0.000000461 -0.000001454 25 6 -0.000000212 0.000000273 0.000005007 26 6 0.000000312 -0.000001288 -0.000001747 27 6 -0.000000171 0.000001073 -0.000000979 28 6 0.000000178 -0.000000616 -0.000001588 29 6 -0.000000315 0.000001750 -0.000000803 30 6 -0.000000150 0.000000905 -0.000001103 31 6 -0.000000340 0.000001586 -0.000000910 32 1 0.000000302 -0.000001249 -0.000001853 33 1 0.000000232 -0.000001377 0.000001363 34 1 0.000000428 -0.000002316 0.000000985 35 1 -0.000000311 0.000001916 -0.000002276 36 1 -0.000000224 0.000001476 -0.000002554 37 1 -0.000000025 0.000000663 -0.000003788 38 1 -0.000000336 0.000001441 0.000001754 39 1 -0.000000573 0.000002770 0.000000827 40 1 0.000000259 -0.000001296 -0.000000195 41 1 -0.000000697 0.000003377 0.000000947 42 1 0.000000438 -0.000002776 0.000003515 43 1 0.000000773 -0.000003586 -0.000002131 44 1 -0.000000395 0.000001147 0.000005869 45 1 0.000000551 -0.000002468 -0.000002095 46 1 -0.000000317 0.000001708 -0.000000764 47 1 0.000000297 -0.000001267 -0.000001799 48 1 -0.000000569 0.000002928 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000010 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 21 22 41 DE= 1.77D-11 DEPred=-3.09D-12 R=-5.75D+00 Trust test=-5.75D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00074 0.00167 0.00256 0.00369 0.00509 Eigenvalues --- 0.00568 0.00990 0.01259 0.01458 0.01515 Eigenvalues --- 0.01805 0.01897 0.01976 0.02068 0.02074 Eigenvalues --- 0.02135 0.02144 0.02165 0.02175 0.02185 Eigenvalues --- 0.02188 0.02206 0.02212 0.02226 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02296 0.02479 Eigenvalues --- 0.02513 0.02525 0.02921 0.03886 0.04237 Eigenvalues --- 0.04847 0.04950 0.05520 0.05616 0.05696 Eigenvalues --- 0.05856 0.05930 0.06540 0.06708 0.07027 Eigenvalues --- 0.07298 0.08174 0.08638 0.09396 0.12365 Eigenvalues --- 0.14548 0.15044 0.15862 0.15964 0.16001 Eigenvalues --- 0.16002 0.16003 0.16007 0.16009 0.16034 Eigenvalues --- 0.16043 0.16065 0.16119 0.16967 0.17369 Eigenvalues --- 0.17806 0.18880 0.20082 0.21992 0.22249 Eigenvalues --- 0.22717 0.22850 0.23461 0.23909 0.24188 Eigenvalues --- 0.24286 0.24640 0.24844 0.24961 0.25007 Eigenvalues --- 0.25150 0.25587 0.25890 0.26657 0.27206 Eigenvalues --- 0.27878 0.28634 0.29327 0.30348 0.31052 Eigenvalues --- 0.32442 0.32970 0.34011 0.34454 0.34518 Eigenvalues --- 0.34530 0.34617 0.34808 0.35067 0.35399 Eigenvalues --- 0.35409 0.35425 0.35465 0.35490 0.35548 Eigenvalues --- 0.35579 0.35638 0.35751 0.35929 0.36042 Eigenvalues --- 0.36426 0.41281 0.41890 0.42463 0.42767 Eigenvalues --- 0.43000 0.44656 0.45238 0.45662 0.46382 Eigenvalues --- 0.46760 0.47284 0.47590 0.47649 0.48024 Eigenvalues --- 0.48902 0.49017 0.49497 0.50172 0.52458 Eigenvalues --- 0.53435 0.54546 0.56482 0.57078 0.61420 Eigenvalues --- 0.64952 0.67772 1.26751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.66797100D-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= 7.43885245D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 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3.13810 D101 -3.13732 0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13139 -0.00000 0.00000 -0.00000 -0.00000 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-2.860463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702332 2.570465 2 9 0 -3.564998 -1.114187 1.737619 3 9 0 -6.999094 -1.095560 -1.435158 4 8 0 -0.862145 0.280425 -1.255490 5 7 0 -2.126957 2.034442 0.725095 6 7 0 1.548482 -1.023540 0.234879 7 7 0 -1.823600 2.734440 -0.388014 8 7 0 -3.505519 3.733548 0.729351 9 7 0 8.645263 0.941844 -1.674436 10 6 0 -1.552606 -0.212113 -0.136552 11 6 0 -0.885702 -1.564375 0.263635 12 6 0 -1.427516 0.802195 1.023181 13 6 0 -3.028601 -0.454407 -0.474306 14 6 0 -0.803188 -2.516035 -0.931002 15 6 0 0.477802 -1.384744 0.873804 16 6 0 -3.962325 -0.889777 0.466344 17 6 0 -3.505767 -0.248683 -1.770254 18 6 0 2.649117 -0.969157 1.059422 19 6 0 -5.297603 -1.112389 0.175615 20 6 0 -4.837410 -0.458838 -2.113373 21 6 0 -3.131525 2.640529 1.374656 22 6 0 2.401409 -1.305533 2.367206 23 6 0 -5.712465 -0.887611 -1.128204 24 6 0 3.944255 -0.567406 0.492918 25 6 0 -2.680150 3.741455 -0.342043 26 6 0 5.121805 -0.587451 1.254847 27 6 0 4.012608 -0.151106 -0.844347 28 6 0 6.331133 -0.200138 0.703350 29 6 0 5.217117 0.237855 -1.407392 30 6 0 6.385655 0.216254 -0.634579 31 6 0 7.631345 0.616191 -1.208090 32 1 0 -1.529121 -2.009812 1.028743 33 1 0 -0.369375 1.031722 1.173175 34 1 0 -1.842815 0.403429 1.948691 35 1 0 -0.146160 -2.103329 -1.697958 36 1 0 -1.793755 -2.677171 -1.363984 37 1 0 -0.405017 -3.482861 -0.612503 38 1 0 -1.058668 1.234941 -1.317588 39 1 0 -2.798054 0.078663 -2.523531 40 1 0 -5.985816 -1.448937 0.941716 41 1 0 -5.195619 -0.296135 -3.123577 42 1 0 -3.545619 2.261281 2.298622 43 1 0 3.084230 -1.338170 3.204184 44 1 0 -2.700308 4.504352 -1.108252 45 1 0 5.100799 -0.913915 2.289304 46 1 0 3.102746 -0.136563 -1.433729 47 1 0 7.236249 -0.220225 1.300840 48 1 0 5.259474 0.559750 -2.442524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600761 4.267208 6.291881 0.000000 5 N 5.063940 3.606526 6.180722 2.932412 0.000000 6 N 2.560063 5.330490 8.709493 3.119719 4.806289 7 N 5.921059 4.728924 6.523125 2.774725 1.349457 8 N 7.144549 4.951836 6.341171 4.780280 2.188015 9 N 9.346243 12.843670 15.778282 9.539591 11.090187 10 C 3.853424 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661503 2.958340 6.378666 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906182 14 C 3.915808 4.088314 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830640 3.016976 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250050 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252696 9.966287 4.387395 5.651925 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649721 21 C 5.945888 3.797043 6.067249 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127375 5.861574 23 C 7.490146 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631326 11.124447 5.184326 6.609322 25 C 7.062630 5.355857 6.576085 4.014754 2.087749 26 C 4.699993 8.716138 12.426202 6.546958 7.726546 27 C 4.971361 8.063138 11.067910 4.911056 6.703285 28 C 6.074220 9.991927 13.530335 7.470693 8.748320 29 C 6.288587 9.425745 12.288799 6.081309 7.855613 30 C 6.761533 10.315662 13.472687 7.274630 8.810169 31 C 8.186047 11.705961 14.731986 8.500257 10.048537 32 H 2.768401 2.334404 6.068548 3.302691 4.099464 33 H 3.267964 3.890441 7.435180 2.589533 2.072515 34 H 3.397275 2.305131 6.347017 3.353151 2.058671 35 H 4.379798 4.946721 6.931621 2.527982 5.188053 36 H 4.785278 3.898739 5.440782 3.102748 5.164743 37 H 3.825535 4.595559 7.061006 3.845090 5.932527 38 H 5.197536 4.597215 6.382297 0.976513 2.439876 39 H 6.458067 4.490934 4.495786 2.323011 3.850845 40 H 6.934186 2.570190 2.607899 5.836987 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446151 42 H 5.850905 3.421825 6.093931 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171096 6.684076 44 H 7.997362 6.357252 7.067210 4.608913 3.128953 45 H 4.430975 8.685650 12.661439 7.039085 7.961157 46 H 4.901272 7.447954 10.147258 3.990740 6.059998 47 H 6.773856 10.846976 14.522289 8.507024 9.648038 48 H 7.112382 9.906915 12.410775 6.241898 8.171162 6 7 8 9 10 6 N 0.000000 7 N 5.087372 0.000000 8 N 6.958255 2.252903 0.000000 9 N 7.607399 10.698849 12.696980 0.000000 10 C 3.226937 2.969654 4.486858 10.377535 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579287 2.425268 3.605171 10.428688 1.545785 13 C 4.666535 3.410018 4.383515 11.818161 1.533410 14 C 3.019466 5.376204 7.008327 10.088748 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517288 4.294068 4.653276 12.918554 2.574774 17 C 5.492394 3.693142 4.701722 12.209589 2.546597 18 C 1.376308 5.984722 7.752671 6.861463 4.433728 19 C 6.846919 5.213873 5.196277 14.214291 3.864318 20 C 6.827357 4.717726 5.237472 13.562340 3.841697 21 C 6.052021 2.196928 1.323246 12.283128 3.593648 22 C 2.313833 6.462455 7.935156 7.769896 4.806101 23 C 7.389035 5.365670 5.447590 14.484117 4.329446 24 C 2.452421 6.704207 8.605419 5.392099 5.544181 25 C 6.396823 1.322826 1.352472 11.742150 4.116343 26 C 3.741543 7.872268 9.663224 4.830549 6.828223 27 C 2.828036 6.526557 8.607514 4.831674 5.610374 28 C 4.875572 8.735130 10.594068 3.509015 7.928362 29 C 4.212725 7.539481 9.636904 3.509857 6.902655 30 C 5.068657 8.590339 10.586169 2.591064 7.965394 31 C 6.463134 9.723965 11.726096 1.162565 9.283277 32 H 3.327852 4.960025 6.081280 10.933323 2.142473 33 H 2.963558 2.729713 4.163201 9.454135 2.159293 34 H 4.058853 3.300632 3.916767 11.109308 2.193480 35 H 2.788121 5.285241 7.158649 9.303910 2.827150 36 H 4.057267 5.498995 6.957694 11.052907 2.764282 37 H 3.253072 6.381035 7.968076 10.129822 3.498754 38 H 3.782608 1.922947 4.052169 9.714913 1.932041 39 H 5.264604 3.544453 4.943675 11.507196 2.708017 40 H 7.579329 6.049204 5.749358 15.054187 4.727129 41 H 7.569099 5.295112 5.825791 13.971494 4.711786 42 H 6.403042 3.226026 2.152159 12.889674 4.002481 43 H 3.357720 7.319620 8.675939 7.741090 5.824841 44 H 7.100268 2.102367 2.149252 11.905210 4.950400 45 H 4.105074 8.271991 9.904598 5.631900 7.116537 46 H 2.446777 5.796988 7.957753 5.651584 4.833288 47 H 5.842283 9.677972 11.460562 3.491130 8.905623 48 H 4.842185 7.688968 9.846770 3.492782 7.233098 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818041 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671854 4.444990 5.903708 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823827 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429634 22 C 3.911152 4.572700 6.187375 4.755306 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568924 7.040527 5.325685 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166606 6.699134 8.332874 6.603250 4.727328 27 C 5.217126 5.830214 7.057446 5.365845 4.119316 28 C 7.357799 7.829662 9.436956 7.676784 5.974431 29 C 6.579116 7.097698 8.327169 6.637388 5.504343 30 C 7.539898 8.008566 9.439475 7.696280 6.304057 31 C 8.914087 9.331460 10.738672 9.001609 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578108 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181931 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758319 3.870534 2.129939 3.639794 4.941122 40 H 5.146288 5.084519 3.426270 5.612968 6.464294 41 H 5.626458 5.709688 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915533 6.385464 5.613513 43 H 4.945540 5.449202 7.188813 5.796477 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353317 6.867824 8.598595 6.913337 4.857718 46 H 4.563706 5.238411 6.214091 4.601189 3.711199 47 H 8.297507 8.728303 10.419843 8.653577 6.871322 48 H 7.042613 7.535630 8.578728 6.964267 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638464 6.812396 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286964 6.822392 4.495997 4.968145 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913194 7.792712 1.469597 9.263349 9.160906 25 C 4.872963 4.317711 7.249486 5.538847 5.043198 26 C 9.123297 9.148825 2.509597 10.488297 10.514153 27 C 8.115609 7.575803 2.480455 9.415117 8.945835 28 C 10.319256 10.143258 3.778283 11.676396 11.521164 29 C 9.436344 8.743975 3.759877 10.718601 10.103332 30 C 10.464990 9.967254 4.270428 11.786442 11.340184 31 C 11.810371 11.184780 5.698907 13.117177 12.547713 32 H 2.737015 3.852673 4.305993 3.966693 4.819045 33 H 4.135343 4.487780 3.623223 5.466239 5.743388 34 H 2.891723 4.125677 4.780402 4.168581 5.119714 35 H 4.551925 3.838215 4.086938 5.570422 4.988462 36 H 3.353740 2.998932 5.341285 4.134714 3.840107 37 H 4.532376 4.627628 4.294389 5.493420 5.571663 38 H 4.015975 2.897298 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668795 4.780927 7.095498 4.354109 5.341674 43 H 7.573029 8.328270 2.219346 8.915063 9.581338 44 H 5.759225 4.866041 7.954524 6.319971 5.496429 45 H 9.244673 9.539157 2.743430 10.612910 10.879277 46 H 7.354783 6.618026 2.667357 8.608606 7.975704 47 H 11.249566 11.172436 4.654134 12.615845 12.549384 48 H 9.777741 8.828078 4.627650 11.004662 10.153469 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037195 8.844632 0.000000 24 C 7.818886 2.537354 9.797083 0.000000 25 C 2.088739 7.657307 5.589386 7.946458 0.000000 26 C 8.862938 3.025482 11.097317 1.402697 9.064214 27 C 7.984726 3.773956 9.757052 1.402233 7.758695 28 C 9.902623 4.408293 12.201454 2.424119 9.891017 29 C 9.122087 4.955588 10.990923 2.424830 8.704999 30 C 10.024512 5.215435 12.158400 2.801036 9.731466 31 C 11.252018 6.620272 13.428518 4.229534 10.809452 32 H 4.930824 4.211479 4.838608 5.685552 6.023371 33 H 3.202863 3.816505 6.126076 4.650523 3.870170 34 H 2.644789 4.594468 5.109625 6.045823 4.134127 35 H 6.391991 4.863347 5.725936 4.887790 6.513149 36 H 6.129251 5.779496 4.314442 6.389363 6.559635 37 H 6.991320 4.636319 5.930453 5.351449 7.578925 38 H 3.677036 5.657194 5.118488 5.617440 3.140621 39 H 4.676561 7.271157 3.372597 7.414520 4.264837 40 H 5.005811 8.508709 2.162030 9.979220 6.286146 41 H 5.754875 9.427747 2.144408 9.833104 5.510594 42 H 1.081211 6.934984 5.133604 8.207329 3.148501 43 H 7.603476 1.080668 9.816030 2.946979 8.462056 44 H 3.134424 8.477092 6.176306 8.510975 1.081432 45 H 9.013425 2.728762 11.340492 2.164409 9.441378 46 H 7.380068 4.038004 8.852422 2.146097 7.047885 47 H 10.755469 5.068600 13.191469 3.407417 10.804117 48 H 9.450363 5.897569 11.144763 3.408387 8.807547 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137917 8.072447 7.516548 8.388426 33 H 5.725508 4.967016 6.828984 6.204711 7.040127 34 H 7.068889 6.511110 8.290271 7.818782 8.626472 35 H 6.226427 4.672813 7.165455 5.859207 7.012549 36 H 7.684412 6.353337 8.742047 7.592865 8.706704 37 H 6.512769 5.538028 7.608118 6.788518 7.732863 38 H 6.938068 5.278535 7.794409 6.355134 7.544678 39 H 8.800228 7.018374 9.686721 8.094077 9.376971 40 H 11.145378 10.239281 12.382389 11.570189 12.582164 41 H 11.211811 9.487222 12.145806 10.566718 11.856794 42 H 9.183081 8.533737 10.303092 9.726990 10.555377 43 H 2.918082 4.319909 4.253430 5.319746 5.296389 44 H 9.627884 8.173505 10.343165 8.998784 10.058174 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357907 3.258343 0.000000 34 H 9.988505 2.601623 1.779663 0.000000 35 H 8.253808 3.058795 4.256967 4.739253 0.000000 36 H 9.985142 2.498108 4.714014 4.523972 1.776346 37 H 9.041022 2.475312 4.855036 4.871368 1.774353 38 H 8.712702 4.031751 2.592359 3.460473 3.481580 39 H 10.525764 4.311679 4.524648 4.584618 3.532025 40 H 13.939638 4.492692 6.144237 4.648626 6.441870 41 H 13.001248 5.798419 6.596811 6.120343 5.549359 42 H 11.829111 4.890920 3.587056 2.544328 6.824866 43 H 6.630531 5.144576 4.654973 5.374496 5.920463 44 H 11.039512 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837094 5.912195 7.075676 6.696532 46 H 4.596277 5.570191 4.496272 6.015890 3.807016 47 H 2.674027 8.950328 7.709032 9.123489 8.187724 48 H 2.674470 8.045954 6.706711 8.351629 6.071840 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154011 4.697138 2.411792 0.000000 40 H 4.939452 6.139850 6.048507 4.950083 0.000000 41 H 4.509787 6.277785 4.766566 2.499769 4.298834 42 H 6.393123 7.164719 4.507247 5.345637 4.643434 43 H 6.815852 5.598361 6.650634 8.331591 9.348624 44 H 7.243032 8.325245 3.664403 4.647504 7.102012 45 H 7.999405 6.733052 7.454280 9.302713 11.181023 46 H 5.516818 4.916963 4.383136 6.004451 9.485095 47 H 9.730306 8.526114 8.819259 10.742550 13.283889 48 H 7.835110 7.195703 6.452928 8.072284 11.914044 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472932 7.598091 0.000000 44 H 5.773456 4.165658 9.284021 0.000000 45 H 11.648913 9.210999 2.254673 10.087531 0.000000 46 H 8.470178 7.992550 4.791079 7.437706 4.296216 47 H 13.195930 11.108650 4.702316 11.263237 2.453245 48 H 10.512152 10.144128 6.341853 8.983223 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1495626125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1312 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2418 765. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000002828 -0.000001971 2 9 0.000000426 -0.000002120 -0.000000403 3 9 -0.000000298 0.000001387 0.000000439 4 8 -0.000000337 0.000001401 0.000000644 5 7 0.000000134 -0.000000933 0.000002868 6 7 0.000000124 -0.000000150 -0.000001425 7 7 -0.000000200 0.000000369 0.000003774 8 7 0.000000116 -0.000000843 0.000005185 9 7 -0.000000419 0.000002168 -0.000000777 10 6 -0.000000032 0.000000104 0.000000155 11 6 0.000000117 -0.000000364 -0.000001474 12 6 0.000000178 -0.000001188 0.000001378 13 6 -0.000000111 0.000000401 0.000000314 14 6 -0.000000133 0.000001023 -0.000002576 15 6 0.000000233 -0.000001130 -0.000001610 16 6 0.000000157 -0.000000671 -0.000000043 17 6 -0.000000356 0.000001872 0.000000659 18 6 0.000000279 -0.000001126 -0.000001612 19 6 0.000000140 -0.000000395 0.000000078 20 6 -0.000000448 0.000002243 0.000000653 21 6 0.000000242 -0.000001823 0.000003824 22 6 0.000000606 -0.000002725 -0.000001993 23 6 -0.000000260 0.000001073 0.000000375 24 6 0.000000114 -0.000000449 -0.000001452 25 6 -0.000000268 0.000000252 0.000004851 26 6 0.000000237 -0.000001320 -0.000001742 27 6 -0.000000200 0.000001056 -0.000000904 28 6 0.000000199 -0.000000662 -0.000001471 29 6 -0.000000459 0.000001775 -0.000000899 30 6 -0.000000242 0.000000867 -0.000001025 31 6 -0.000000078 0.000001675 -0.000001040 32 1 0.000000288 -0.000001239 -0.000001857 33 1 0.000000236 -0.000001388 0.000001360 34 1 0.000000448 -0.000002314 0.000000969 35 1 -0.000000310 0.000001912 -0.000002278 36 1 -0.000000221 0.000001474 -0.000002558 37 1 -0.000000021 0.000000659 -0.000003782 38 1 -0.000000320 0.000001406 0.000001752 39 1 -0.000000582 0.000002764 0.000000815 40 1 0.000000245 -0.000001290 -0.000000208 41 1 -0.000000700 0.000003374 0.000000938 42 1 0.000000454 -0.000002779 0.000003492 43 1 0.000000760 -0.000003604 -0.000002131 44 1 -0.000000393 0.000001161 0.000005858 45 1 0.000000559 -0.000002484 -0.000002123 46 1 -0.000000316 0.000001734 -0.000000757 47 1 0.000000328 -0.000001286 -0.000001812 48 1 -0.000000550 0.000002961 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000001599 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 0.000000036 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 21 22 42 DE= -2.96D-11 DEPred=-2.86D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00068 0.00240 0.00269 0.00365 0.00512 Eigenvalues --- 0.00565 0.00991 0.01254 0.01459 0.01515 Eigenvalues --- 0.01805 0.01899 0.01978 0.02068 0.02074 Eigenvalues --- 0.02135 0.02143 0.02164 0.02175 0.02185 Eigenvalues --- 0.02189 0.02206 0.02212 0.02228 0.02240 Eigenvalues --- 0.02250 0.02269 0.02277 0.02295 0.02478 Eigenvalues --- 0.02512 0.02524 0.02921 0.03886 0.04388 Eigenvalues --- 0.04857 0.04948 0.05518 0.05612 0.05693 Eigenvalues --- 0.05847 0.05926 0.06539 0.06708 0.07020 Eigenvalues --- 0.07327 0.08195 0.08606 0.09386 0.12336 Eigenvalues --- 0.14363 0.14970 0.15859 0.15964 0.16000 Eigenvalues --- 0.16002 0.16003 0.16007 0.16009 0.16028 Eigenvalues --- 0.16044 0.16066 0.16121 0.16952 0.17367 Eigenvalues --- 0.17816 0.18878 0.19990 0.21934 0.22179 Eigenvalues --- 0.22637 0.22805 0.23433 0.23903 0.24122 Eigenvalues --- 0.24265 0.24656 0.24861 0.24961 0.25005 Eigenvalues --- 0.25152 0.25587 0.25878 0.26592 0.27172 Eigenvalues --- 0.27863 0.28589 0.29328 0.30259 0.31022 Eigenvalues --- 0.32442 0.32943 0.33806 0.34451 0.34503 Eigenvalues --- 0.34530 0.34621 0.34797 0.35052 0.35392 Eigenvalues --- 0.35405 0.35426 0.35446 0.35474 0.35546 Eigenvalues --- 0.35579 0.35631 0.35738 0.35923 0.36042 Eigenvalues --- 0.36371 0.41144 0.41862 0.42461 0.42741 Eigenvalues --- 0.42997 0.44427 0.45243 0.45665 0.46374 Eigenvalues --- 0.46761 0.47153 0.47582 0.47647 0.47914 Eigenvalues --- 0.48840 0.49011 0.49389 0.50098 0.52458 Eigenvalues --- 0.53434 0.54522 0.56485 0.57070 0.61278 Eigenvalues --- 0.64930 0.67827 1.26708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.73675244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.82051709D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 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D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000437 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.529986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702320 2.570479 2 9 0 -3.564997 -1.114166 1.737631 3 9 0 -6.999095 -1.095574 -1.435144 4 8 0 -0.862143 0.280405 -1.255497 5 7 0 -2.126951 2.034448 0.725066 6 7 0 1.548480 -1.023540 0.234889 7 7 0 -1.823590 2.734433 -0.388051 8 7 0 -3.505509 3.733557 0.729298 9 7 0 8.645253 0.941877 -1.674425 10 6 0 -1.552605 -0.212119 -0.136553 11 6 0 -0.885704 -1.564377 0.263651 12 6 0 -1.427513 0.802204 1.023168 13 6 0 -3.028600 -0.454414 -0.474302 14 6 0 -0.803191 -2.516051 -0.930976 15 6 0 0.477801 -1.384741 0.873818 16 6 0 -3.962324 -0.889772 0.466353 17 6 0 -3.505767 -0.248706 -1.770253 18 6 0 2.649117 -0.969157 1.059429 19 6 0 -5.297603 -1.112385 0.175627 20 6 0 -4.837411 -0.458863 -2.113368 21 6 0 -3.131520 2.640545 1.374617 22 6 0 2.401411 -1.305527 2.367215 23 6 0 -5.712466 -0.887623 -1.128194 24 6 0 3.944253 -0.567406 0.492922 25 6 0 -2.680139 3.741448 -0.342095 26 6 0 5.121825 -0.587571 1.254814 27 6 0 4.012582 -0.150982 -0.844306 28 6 0 6.331151 -0.200249 0.703319 29 6 0 5.217088 0.237988 -1.407348 30 6 0 6.385648 0.216271 -0.634571 31 6 0 7.631337 0.616217 -1.208081 32 1 0 -1.529124 -2.009805 1.028764 33 1 0 -0.369371 1.031730 1.173159 34 1 0 -1.842813 0.403450 1.948683 35 1 0 -0.146166 -2.103352 -1.697938 36 1 0 -1.793760 -2.677193 -1.363954 37 1 0 -0.405019 -3.482872 -0.612467 38 1 0 -1.058662 1.234921 -1.317604 39 1 0 -2.798055 0.078630 -2.523534 40 1 0 -5.985816 -1.448922 0.941733 41 1 0 -5.195620 -0.296172 -3.123575 42 1 0 -3.545616 2.261310 2.298588 43 1 0 3.084234 -1.338151 3.204193 44 1 0 -2.700294 4.504337 -1.108312 45 1 0 5.100837 -0.914144 2.289237 46 1 0 3.102703 -0.136350 -1.433659 47 1 0 7.236285 -0.220431 1.300778 48 1 0 5.259427 0.559982 -2.442450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600764 4.267207 6.291881 0.000000 5 N 5.063949 3.606527 6.180723 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119716 4.806284 7 N 5.921066 4.728925 6.523128 2.774724 1.349457 8 N 7.144559 4.951837 6.341172 4.780277 2.188015 9 N 9.346241 12.843662 15.778279 9.539583 11.090161 10 C 3.853428 2.894128 5.668430 1.404048 2.473727 11 C 2.831030 3.090941 6.362330 2.389892 3.834729 12 C 3.661512 2.958339 6.378666 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088314 6.376611 2.815839 5.020145 15 C 1.747397 4.142898 7.830639 3.016976 4.300898 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613554 3.610101 2.744754 3.652471 18 C 2.535535 6.252695 9.966287 4.387395 5.651926 19 C 6.530857 2.332763 2.343063 4.864287 4.500831 20 C 7.395903 4.108364 2.353352 4.133426 4.649721 21 C 5.945899 3.797043 6.067247 4.199742 1.341055 22 C 1.710911 6.002585 10.142561 5.127379 5.861583 23 C 7.490147 3.588300 1.338984 4.990603 4.982869 24 C 3.976184 7.631323 11.124445 5.184323 6.609316 25 C 7.062638 5.355859 6.576087 4.014752 2.087749 26 C 4.699992 8.716151 12.426208 6.546978 7.726602 27 C 4.971359 8.063115 11.067898 4.911020 6.703201 28 C 6.074219 9.991936 13.530340 7.470708 8.748362 29 C 6.288585 9.425722 12.288788 6.081276 7.855532 30 C 6.761531 10.315655 13.472684 7.274623 8.810149 31 C 8.186045 11.705953 14.731983 8.500248 10.048513 32 H 2.768402 2.334404 6.068546 3.302691 4.099465 33 H 3.267973 3.890440 7.435181 2.589534 2.072515 34 H 3.397285 2.305129 6.347016 3.353151 2.058671 35 H 4.379797 4.946719 6.931617 2.527979 5.188049 36 H 4.785275 3.898739 5.440782 3.102750 5.164745 37 H 3.825529 4.595562 7.061008 3.845088 5.932527 38 H 5.197539 4.597215 6.382302 0.976513 2.439874 39 H 6.458070 4.490934 4.495786 2.323012 3.850845 40 H 6.934187 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446150 42 H 5.850917 3.421825 6.093927 4.874067 2.130738 43 H 2.446363 6.812727 11.102064 6.171098 6.684082 44 H 7.997370 6.357254 7.067214 4.608911 3.128953 45 H 4.430973 8.685676 12.661449 7.039121 7.961266 46 H 4.901270 7.447914 10.147238 3.990668 6.059847 47 H 6.773855 10.846994 14.522300 8.507051 9.648114 48 H 7.112380 9.906882 12.410757 6.241846 8.171034 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958248 2.252902 0.000000 9 N 7.607400 10.698818 12.696944 0.000000 10 C 3.226934 2.969654 4.486857 10.377527 0.000000 11 C 2.493709 4.447934 5.928601 10.043734 1.559976 12 C 3.579282 2.425268 3.605171 10.428669 1.545784 13 C 4.666532 3.410019 4.383514 11.818155 1.533410 14 C 3.019468 5.376203 7.008325 10.088760 2.549673 15 C 1.298094 4.884292 6.487266 8.866452 2.553124 16 C 5.517285 4.294071 4.653277 12.918548 2.574773 17 C 5.492392 3.693144 4.701720 12.209585 2.546597 18 C 1.376308 5.984721 7.752672 6.861462 4.433728 19 C 6.846916 5.213876 5.196278 14.214286 3.864318 20 C 6.827355 4.717730 5.237471 13.562337 3.841697 21 C 6.052016 2.196928 1.323246 12.283099 3.593647 22 C 2.313833 6.462461 7.935165 7.769893 4.806104 23 C 7.389033 5.365673 5.447590 14.484113 4.329446 24 C 2.452421 6.704198 8.605412 5.392099 5.544179 25 C 6.396815 1.322826 1.352472 11.742113 4.116342 26 C 3.741538 7.872325 9.663292 4.830549 6.828241 27 C 2.828041 6.526461 8.607413 4.831675 5.610343 28 C 4.875569 8.735173 10.594120 3.509015 7.928375 29 C 4.212729 7.539387 9.636803 3.509858 6.902627 30 C 5.068657 8.590315 10.586143 2.591065 7.965387 31 C 6.463135 9.723936 11.726064 1.162565 9.283269 32 H 3.327852 4.960027 6.081281 10.933325 2.142473 33 H 2.963553 2.729712 4.163200 9.454114 2.159293 34 H 4.058850 3.300632 3.916767 11.109291 2.193480 35 H 2.788125 5.285236 7.158643 9.303925 2.827147 36 H 4.057269 5.498997 6.957694 11.052921 2.764284 37 H 3.253073 6.381033 7.968075 10.129836 3.498754 38 H 3.782601 1.922945 4.052166 9.714894 1.932042 39 H 5.264603 3.544454 4.943673 11.507192 2.708018 40 H 7.579327 6.049207 5.749360 15.054182 4.727129 41 H 7.569097 5.295115 5.825789 13.971491 4.711786 42 H 6.403039 3.226026 2.152159 12.889648 4.002480 43 H 3.357720 7.319624 8.675946 7.741084 5.824844 44 H 7.100261 2.102367 2.149252 11.905169 4.950400 45 H 4.105064 8.272102 9.904732 5.631901 7.116571 46 H 2.446788 5.796814 7.957577 5.651584 4.833230 47 H 5.842279 9.678052 11.460660 3.491130 8.905648 48 H 4.842191 7.688818 9.846607 3.492782 7.233054 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485575 0.000000 16 C 3.156228 3.098078 1.395066 3.818040 4.486172 17 C 3.568261 3.636859 1.396242 3.626176 4.914316 18 C 3.671853 4.444991 5.903707 4.274695 2.218507 19 C 4.435865 4.400178 2.450247 4.836795 5.823826 20 C 4.742190 4.801620 2.440974 4.680278 6.167010 21 C 4.894825 2.531137 3.606642 6.109611 5.429634 22 C 3.911152 4.572708 6.187377 4.755303 2.436552 23 C 5.068812 5.083767 2.796136 5.176065 6.524920 24 C 4.937105 5.568920 7.040524 5.325686 3.581816 25 C 5.633712 3.474503 4.212382 6.559421 6.142381 26 C 6.166600 6.699176 8.332887 6.603220 4.727324 27 C 5.217131 5.830151 7.057423 5.365886 4.119318 28 C 7.357795 7.829693 9.436966 7.676763 5.974429 29 C 6.579121 7.097639 8.327147 6.637426 5.504345 30 C 7.539899 8.008552 9.439469 7.696288 6.304057 31 C 8.914088 9.331443 10.738666 9.001619 7.714351 32 H 1.094437 2.813850 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147570 2.578108 34 H 2.761836 1.089980 2.830703 4.230453 3.120611 35 H 2.164542 4.181929 3.539027 1.090978 2.742201 36 H 2.170719 4.235409 2.693893 1.093007 3.440646 37 H 2.163160 4.699220 4.009218 1.093039 2.718559 38 H 3.219682 2.408840 2.728675 3.779489 3.745087 39 H 3.758319 3.870535 2.129939 3.639793 4.941122 40 H 5.146287 5.084518 3.426270 5.612967 6.464292 41 H 5.626457 5.709687 3.426319 5.387836 7.025086 42 H 5.084484 2.870896 3.915531 6.385463 5.613514 43 H 4.945541 5.449207 7.188815 5.796477 3.496614 44 H 6.481073 4.457462 5.009887 7.274358 6.979282 45 H 6.353304 6.867907 8.598619 6.913279 4.857709 46 H 4.563717 5.238296 6.214049 4.601269 3.711205 47 H 8.297501 8.728359 10.419862 8.653541 6.871318 48 H 7.042621 7.535539 8.578694 6.964328 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286962 6.822393 4.495996 4.968143 22 C 6.654567 7.289051 1.372883 8.007196 8.555292 23 C 2.367610 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792710 1.469596 9.263347 9.160904 25 C 4.872964 4.317711 7.249485 5.538849 5.043199 26 C 9.123308 9.148836 2.509595 10.488306 10.514161 27 C 8.115587 7.575783 2.480454 9.415100 8.945819 28 C 10.319265 10.143267 3.778282 11.676403 11.521171 29 C 9.436324 8.743956 3.759876 10.718585 10.103317 30 C 10.464984 9.967250 4.270427 11.786438 11.340181 31 C 11.810364 11.184776 5.698906 13.117172 12.547709 32 H 2.737014 3.852672 4.305993 3.966692 4.819043 33 H 4.135342 4.487780 3.623224 5.466239 5.743388 34 H 2.891722 4.125676 4.780403 4.168580 5.119713 35 H 4.551922 3.838211 4.086940 5.570419 4.988457 36 H 3.353740 2.998933 5.341285 4.134714 3.840107 37 H 4.532377 4.627628 4.294385 5.493422 5.571664 38 H 4.015978 2.897303 4.925025 5.070327 4.216763 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668793 4.780923 7.095501 4.354105 5.341670 43 H 7.573031 8.328272 2.219346 8.915064 9.581339 44 H 5.759227 4.866042 7.954523 6.319974 5.496432 45 H 9.244696 9.539177 2.743426 10.612927 10.879292 46 H 7.354746 6.617990 2.667358 8.608577 7.975677 47 H 11.249583 11.172453 4.654133 12.615859 12.549397 48 H 9.777710 8.828049 4.627650 11.004636 10.153446 21 22 23 24 25 21 C 0.000000 22 C 6.868046 0.000000 23 C 5.037193 8.844633 0.000000 24 C 7.818881 2.537353 9.797080 0.000000 25 C 2.088739 7.657315 5.589388 7.946449 0.000000 26 C 8.863001 3.025483 11.097324 1.402697 9.064280 27 C 7.984637 3.773951 9.757038 1.402232 7.758591 28 C 9.902671 4.408293 12.201460 2.424119 9.891067 29 C 9.121999 4.955583 10.990909 2.424829 8.704895 30 C 10.024491 5.215432 12.158396 2.801036 9.731439 31 C 11.251992 6.620269 13.428514 4.229534 10.809419 32 H 4.930826 4.211480 4.838606 5.685551 6.023371 33 H 3.202863 3.816514 6.126075 4.650518 3.870170 34 H 2.644789 4.594476 5.109624 6.045820 4.134127 35 H 6.391987 4.863347 5.725932 4.887794 6.513143 36 H 6.129251 5.779494 4.314441 6.389365 6.559636 37 H 6.991320 4.636312 5.930454 5.351448 7.578923 38 H 3.677034 5.657196 5.118492 5.617432 3.140619 39 H 4.676558 7.271160 3.372597 7.414519 4.264835 40 H 5.005810 8.508709 2.162031 9.979217 6.286148 41 H 5.754872 9.427749 2.144409 9.833102 5.510595 42 H 1.081211 6.934995 5.133600 8.207326 3.148502 43 H 7.603484 1.080668 9.816032 2.946977 8.462061 44 H 3.134424 8.477099 6.176310 8.510966 1.081432 45 H 9.013548 2.728766 11.340505 2.164407 9.441506 46 H 7.379911 4.037999 8.852396 2.146098 7.047701 47 H 10.755557 5.068601 13.191482 3.407417 10.804211 48 H 9.450224 5.897564 11.144741 3.408386 8.807379 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717031 2.451642 2.451807 1.428500 32 H 6.805069 6.137924 8.072442 7.516555 8.388427 33 H 5.725560 4.966939 6.829021 6.204642 7.040110 34 H 7.068929 6.511054 8.290300 7.818729 8.626460 35 H 6.226400 4.672860 7.165436 5.859250 7.012560 36 H 7.684385 6.353375 8.742028 7.592902 8.706713 37 H 6.512718 5.538089 7.608080 6.788573 7.732871 38 H 6.938099 5.278470 7.794432 6.355074 7.544662 39 H 8.800240 7.018354 9.686731 8.094059 9.376968 40 H 11.145386 10.239264 12.382395 11.570173 12.582159 41 H 11.211818 9.487208 12.145813 10.566705 11.856791 42 H 9.183143 8.533656 10.303139 9.726910 10.555359 43 H 2.918086 4.319901 4.253430 5.319737 5.296384 44 H 9.627951 8.173396 10.343217 8.998672 10.058145 45 H 1.084952 3.403792 2.130365 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148060 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357888 3.258345 0.000000 34 H 9.988490 2.601625 1.779663 0.000000 35 H 8.253821 3.058795 4.256967 4.739253 0.000000 36 H 9.985154 2.498107 4.714015 4.523973 1.776346 37 H 9.041034 2.475313 4.855035 4.871370 1.774353 38 H 8.712684 4.031752 2.592356 3.460472 3.481576 39 H 10.525760 4.311678 4.524649 4.584618 3.532021 40 H 13.939632 4.492690 6.144236 4.648624 6.441867 41 H 13.001246 5.798418 6.596812 6.120342 5.549354 42 H 11.829088 4.890922 3.587058 2.544329 6.824863 43 H 6.630525 5.144577 4.654979 5.374502 5.920465 44 H 11.039476 6.955054 4.764169 5.186305 7.108642 45 H 4.580029 6.837079 5.912296 7.075755 6.696478 46 H 4.596278 5.570205 4.496133 6.015792 3.807110 47 H 2.674027 8.950320 7.709098 9.123542 8.187690 48 H 2.674470 8.045965 6.706605 8.351548 6.071909 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980849 4.814773 0.000000 39 H 3.154013 4.697137 2.411797 0.000000 40 H 4.939451 6.139852 6.048509 4.950083 0.000000 41 H 4.509787 6.277785 4.766571 2.499769 4.298834 42 H 6.393123 7.164720 4.507245 5.345634 4.643431 43 H 6.815851 5.598357 6.650634 8.331593 9.348625 44 H 7.243033 8.325242 3.664402 4.647503 7.102016 45 H 7.999351 6.732956 7.454341 9.302734 11.181039 46 H 5.516891 4.917080 4.383013 6.004413 9.485067 47 H 9.730271 8.526051 8.819303 10.742568 13.283901 48 H 7.835171 7.195794 6.452834 8.072254 11.914020 41 42 43 44 45 41 H 0.000000 42 H 6.217964 0.000000 43 H 10.472934 7.598101 0.000000 44 H 5.773458 4.165658 9.284026 0.000000 45 H 11.648925 9.211121 2.254688 10.087662 0.000000 46 H 8.470154 7.992408 4.791069 7.437513 4.296215 47 H 13.195942 11.108737 4.702320 11.263336 2.453247 48 H 10.512132 10.144000 6.341842 8.983040 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500815032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2457 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003093 -0.000002003 2 9 0.000000396 -0.000002149 -0.000000347 3 9 -0.000000093 0.000001402 0.000000504 4 8 -0.000000301 0.000001333 0.000000601 5 7 0.000000417 -0.000001225 0.000002861 6 7 0.000000203 -0.000000183 -0.000001564 7 7 -0.000000299 0.000000233 0.000003698 8 7 -0.000000145 -0.000000879 0.000005058 9 7 -0.000000247 0.000002252 -0.000000908 10 6 0.000000053 0.000000193 0.000000141 11 6 0.000000054 -0.000000430 -0.000001360 12 6 0.000000170 -0.000001123 0.000001530 13 6 -0.000000074 0.000000444 0.000000164 14 6 -0.000000047 0.000000898 -0.000002679 15 6 0.000000209 -0.000000991 -0.000001484 16 6 -0.000000113 -0.000000705 0.000000021 17 6 -0.000000438 0.000001847 0.000000580 18 6 0.000000145 -0.000001288 -0.000001660 19 6 0.000000396 -0.000000410 0.000000284 20 6 -0.000000414 0.000002260 0.000000728 21 6 0.000000248 -0.000001560 0.000003759 22 6 0.000000564 -0.000002532 -0.000001902 23 6 -0.000000513 0.000001101 0.000000121 24 6 0.000000163 -0.000000400 -0.000001397 25 6 -0.000000234 0.000000465 0.000005177 26 6 0.000000381 -0.000001322 -0.000001637 27 6 -0.000000144 0.000001129 -0.000001232 28 6 0.000000256 -0.000000609 -0.000001476 29 6 -0.000000324 0.000001722 -0.000000797 30 6 -0.000000062 0.000001005 -0.000001297 31 6 -0.000000694 0.000001403 -0.000000637 32 1 0.000000336 -0.000001147 -0.000001873 33 1 0.000000238 -0.000001443 0.000001345 34 1 0.000000470 -0.000002315 0.000000925 35 1 -0.000000300 0.000001928 -0.000002278 36 1 -0.000000186 0.000001513 -0.000002513 37 1 -0.000000064 0.000000692 -0.000003758 38 1 -0.000000417 0.000001438 0.000001731 39 1 -0.000000526 0.000002785 0.000000837 40 1 0.000000200 -0.000001302 -0.000000224 41 1 -0.000000727 0.000003371 0.000000920 42 1 0.000000486 -0.000002767 0.000003455 43 1 0.000000771 -0.000003566 -0.000002128 44 1 -0.000000374 0.000001140 0.000005853 45 1 0.000000562 -0.000002462 -0.000002157 46 1 -0.000000302 0.000001688 -0.000000714 47 1 0.000000289 -0.000001271 -0.000001810 48 1 -0.000000584 0.000002930 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000063 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 21 22 43 DE= -6.09D-11 DEPred=-2.53D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00067 0.00180 0.00260 0.00370 0.00510 Eigenvalues --- 0.00569 0.00990 0.01257 0.01459 0.01516 Eigenvalues --- 0.01806 0.01899 0.01980 0.02068 0.02074 Eigenvalues --- 0.02135 0.02143 0.02165 0.02175 0.02185 Eigenvalues --- 0.02189 0.02207 0.02212 0.02228 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02297 0.02480 Eigenvalues --- 0.02512 0.02524 0.02922 0.03888 0.04296 Eigenvalues --- 0.04841 0.04951 0.05520 0.05615 0.05696 Eigenvalues --- 0.05859 0.05924 0.06536 0.06721 0.07024 Eigenvalues --- 0.07299 0.08179 0.08637 0.09399 0.12354 Eigenvalues --- 0.14505 0.15019 0.15864 0.15964 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16009 0.16030 Eigenvalues --- 0.16041 0.16068 0.16118 0.17013 0.17365 Eigenvalues --- 0.17829 0.18882 0.20070 0.21992 0.22259 Eigenvalues --- 0.22705 0.22857 0.23456 0.23904 0.24199 Eigenvalues --- 0.24286 0.24642 0.24846 0.24963 0.25005 Eigenvalues --- 0.25158 0.25603 0.25887 0.26644 0.27236 Eigenvalues --- 0.27892 0.28607 0.29350 0.30351 0.31133 Eigenvalues --- 0.32457 0.32960 0.33974 0.34453 0.34517 Eigenvalues --- 0.34531 0.34628 0.34808 0.35076 0.35400 Eigenvalues --- 0.35411 0.35422 0.35469 0.35505 0.35548 Eigenvalues --- 0.35592 0.35647 0.35747 0.35954 0.36041 Eigenvalues --- 0.36407 0.41347 0.41962 0.42462 0.42770 Eigenvalues --- 0.42998 0.44578 0.45249 0.45657 0.46384 Eigenvalues --- 0.46760 0.47282 0.47588 0.47651 0.48038 Eigenvalues --- 0.48918 0.49050 0.49512 0.50157 0.52466 Eigenvalues --- 0.53436 0.54546 0.56477 0.57135 0.61576 Eigenvalues --- 0.64929 0.67665 1.26747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.37140664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67203 0.32797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87370 0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 -0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.584527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702343 2.570471 2 9 0 -3.564996 -1.114165 1.737630 3 9 0 -6.999099 -1.095562 -1.435140 4 8 0 -0.862144 0.280403 -1.255501 5 7 0 -2.126943 2.034445 0.725069 6 7 0 1.548478 -1.023542 0.234886 7 7 0 -1.823587 2.734430 -0.388048 8 7 0 -3.505495 3.733559 0.729312 9 7 0 8.645248 0.941890 -1.674421 10 6 0 -1.552604 -0.212121 -0.136556 11 6 0 -0.885706 -1.564382 0.263645 12 6 0 -1.427507 0.802199 1.023166 13 6 0 -3.028601 -0.454413 -0.474303 14 6 0 -0.803194 -2.516053 -0.930984 15 6 0 0.477800 -1.384750 0.873812 16 6 0 -3.962325 -0.889768 0.466353 17 6 0 -3.505769 -0.248703 -1.770253 18 6 0 2.649114 -0.969163 1.059426 19 6 0 -5.297605 -1.112378 0.175629 20 6 0 -4.837414 -0.458857 -2.113367 21 6 0 -3.131506 2.640545 1.374627 22 6 0 2.401409 -1.305544 2.367210 23 6 0 -5.712469 -0.887614 -1.128192 24 6 0 3.944251 -0.567406 0.492922 25 6 0 -2.680131 3.741449 -0.342085 26 6 0 5.121815 -0.587533 1.254826 27 6 0 4.012586 -0.151016 -0.844316 28 6 0 6.331141 -0.200208 0.703332 29 6 0 5.217092 0.237957 -1.407357 30 6 0 6.385644 0.216277 -0.634569 31 6 0 7.631332 0.616227 -1.208077 32 1 0 -1.529126 -2.009809 1.028757 33 1 0 -0.369364 1.031722 1.173155 34 1 0 -1.842805 0.403444 1.948682 35 1 0 -0.146164 -2.103356 -1.697943 36 1 0 -1.793762 -2.677190 -1.363965 37 1 0 -0.405028 -3.482877 -0.612476 38 1 0 -1.058664 1.234919 -1.317608 39 1 0 -2.798056 0.078632 -2.523535 40 1 0 -5.985817 -1.448915 0.941735 41 1 0 -5.195624 -0.296165 -3.123573 42 1 0 -3.545597 2.261309 2.298600 43 1 0 3.084232 -1.338177 3.204187 44 1 0 -2.700288 4.504339 -1.108302 45 1 0 5.100823 -0.914075 2.289258 46 1 0 3.102712 -0.136412 -1.433678 47 1 0 7.236269 -0.220359 1.300801 48 1 0 5.259435 0.559925 -2.442468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600769 4.267208 6.291880 0.000000 5 N 5.063954 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330485 8.709492 3.119716 4.806276 7 N 5.921074 4.728922 6.523126 2.774725 1.349457 8 N 7.144563 4.951835 6.341177 4.780280 2.188015 9 N 9.346241 12.843657 15.778278 9.539579 11.090146 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661517 2.958339 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915801 4.088318 6.376614 2.815839 5.020146 15 C 1.747397 4.142897 7.830638 3.016978 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252692 9.966286 4.387396 5.651919 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945902 3.797043 6.067254 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127382 5.861581 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631319 11.124445 5.184322 6.609306 25 C 7.062645 5.355856 6.576088 4.014754 2.087749 26 C 4.699993 8.716142 12.426205 6.546970 7.726572 27 C 4.971360 8.063117 11.067901 4.911027 6.703210 28 C 6.074220 9.991928 13.530337 7.470700 8.748333 29 C 6.288585 9.425723 12.288790 6.081281 7.855537 30 C 6.761531 10.315651 13.472683 7.274621 8.810136 31 C 8.186046 11.705948 14.731982 8.500246 10.048500 32 H 2.768401 2.334405 6.068544 3.302691 4.099464 33 H 3.267980 3.890440 7.435181 2.589533 2.072515 34 H 3.397287 2.305130 6.347018 3.353151 2.058671 35 H 4.379792 4.946724 6.931625 2.527981 5.188052 36 H 4.785273 3.898745 5.440785 3.102745 5.164744 37 H 3.825524 4.595563 7.061007 3.845089 5.932526 38 H 5.197548 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323011 3.850848 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446154 42 H 5.850917 3.421826 6.093938 4.874069 2.130738 43 H 2.446363 6.812724 11.102062 6.171102 6.684082 44 H 7.997377 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685664 12.661445 7.039110 7.961222 46 H 4.901271 7.447921 10.147243 3.990685 6.059877 47 H 6.773856 10.846983 14.522295 8.507040 9.648075 48 H 7.112381 9.906886 12.410761 6.241855 8.171052 6 7 8 9 10 6 N 0.000000 7 N 5.087360 0.000000 8 N 6.958241 2.252903 0.000000 9 N 7.607399 10.698806 12.696926 0.000000 10 C 3.226931 2.969654 4.486859 10.377522 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579275 2.425268 3.605171 10.428657 1.545785 13 C 4.666531 3.410017 4.383517 11.818151 1.533410 14 C 3.019470 5.376203 7.008328 10.088762 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294068 4.653278 12.918544 2.574774 17 C 5.492392 3.693144 4.701727 12.209583 2.546597 18 C 1.376308 5.984717 7.752664 6.861462 4.433726 19 C 6.846915 5.213873 5.196280 14.214283 3.864318 20 C 6.827355 4.717728 5.237479 13.562335 3.841697 21 C 6.052008 2.196928 1.323246 12.283080 3.593649 22 C 2.313833 6.462463 7.935162 7.769894 4.806104 23 C 7.389033 5.365671 5.447595 14.484111 4.329446 24 C 2.452421 6.704191 8.605399 5.392099 5.544176 25 C 6.396810 1.322826 1.352472 11.742098 4.116343 26 C 3.741540 7.872298 9.663255 4.830549 6.828232 27 C 2.828039 6.526476 8.607425 4.831675 5.610347 28 C 4.875570 8.735147 10.594084 3.509015 7.928366 29 C 4.212727 7.539398 9.636811 3.509857 6.902629 30 C 5.068657 8.590305 10.586127 2.591064 7.965383 31 C 6.463134 9.723926 11.726047 1.162565 9.283265 32 H 3.327853 4.960025 6.081281 10.933325 2.142473 33 H 2.963542 2.729714 4.163201 9.454100 2.159293 34 H 4.058841 3.300632 3.916767 11.109278 2.193480 35 H 2.788125 5.285239 7.158649 9.303925 2.827150 36 H 4.057271 5.498994 6.957697 11.052921 2.764282 37 H 3.253081 6.381034 7.968077 10.129846 3.498754 38 H 3.782601 1.922946 4.052169 9.714890 1.932041 39 H 5.264602 3.544455 4.943681 11.507190 2.708017 40 H 7.579326 6.049203 5.749361 15.054179 4.727129 41 H 7.569097 5.295114 5.825799 13.971491 4.711786 42 H 6.403028 3.226026 2.152159 12.889627 4.002482 43 H 3.357720 7.319629 8.675945 7.741086 5.824845 44 H 7.100256 2.102367 2.149252 11.905155 4.950400 45 H 4.105068 8.272062 9.904678 5.631901 7.116558 46 H 2.446783 5.796852 7.957613 5.651584 4.833241 47 H 5.842281 9.678015 11.460609 3.491130 8.905636 48 H 4.842189 7.688843 9.846631 3.492782 7.233060 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444984 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568910 7.040522 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166602 6.699153 8.332880 6.603233 4.727325 27 C 5.217129 5.830156 7.057426 5.365878 4.119317 28 C 7.357797 7.829670 9.436960 7.676774 5.974429 29 C 6.579119 7.097641 8.327149 6.637420 5.504344 30 C 7.539898 8.008541 9.439466 7.696291 6.304057 31 C 8.914088 9.331431 10.738663 9.001622 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235409 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745091 39 H 3.758317 3.870536 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464292 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449207 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353309 6.867873 8.598610 6.913299 4.857712 46 H 4.563713 5.238317 6.214058 4.601249 3.711202 47 H 8.297503 8.728329 10.419853 8.653556 6.871319 48 H 7.042619 7.535550 8.578700 6.964316 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286969 6.822383 4.496000 4.968151 22 C 6.654565 7.289051 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913189 7.792710 1.469597 9.263345 9.160904 25 C 4.872963 4.317714 7.249480 5.538848 5.043201 26 C 9.123302 9.148831 2.509596 10.488300 10.514158 27 C 8.115590 7.575787 2.480454 9.415102 8.945823 28 C 10.319258 10.143262 3.778282 11.676397 11.521168 29 C 9.436326 8.743960 3.759877 10.718586 10.103320 30 C 10.464981 9.967248 4.270427 11.786435 11.340180 31 C 11.810361 11.184774 5.698906 13.117169 12.547708 32 H 2.737014 3.852670 4.305993 3.966691 4.819041 33 H 4.135342 4.487780 3.623215 5.466239 5.743389 34 H 2.891723 4.125678 4.780394 4.168581 5.119715 35 H 4.551929 3.838217 4.086938 5.570426 4.988464 36 H 3.353745 2.998931 5.341286 4.134719 3.840107 37 H 4.532378 4.627627 4.294391 5.493422 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668798 4.780932 7.095489 4.354113 5.341680 43 H 7.573029 8.328272 2.219346 8.915062 9.581339 44 H 5.759224 4.866044 7.954519 6.319972 5.496433 45 H 9.244686 9.539170 2.743428 10.612919 10.879287 46 H 7.354754 6.617999 2.667358 8.608583 7.975684 47 H 11.249574 11.172446 4.654133 12.615851 12.549392 48 H 9.777715 8.828055 4.627650 11.004641 10.153452 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037200 8.844632 0.000000 24 C 7.818867 2.537353 9.797080 0.000000 25 C 2.088739 7.657315 5.589389 7.946440 0.000000 26 C 8.862965 3.025483 11.097321 1.402697 9.064247 27 C 7.984645 3.773953 9.757041 1.402233 7.758607 28 C 9.902636 4.408293 12.201456 2.424119 9.891036 29 C 9.122004 4.955585 10.990911 2.424830 8.704906 30 C 10.024475 5.215433 12.158395 2.801035 9.731427 31 C 11.251974 6.620270 13.428512 4.229534 10.809405 32 H 4.930826 4.211479 4.838605 5.685552 6.023371 33 H 3.202863 3.816512 6.126076 4.650506 3.870171 34 H 2.644789 4.594471 5.109626 6.045809 4.134127 35 H 6.391992 4.863343 5.725940 4.887794 6.513148 36 H 6.129254 5.779494 4.314444 6.389367 6.559636 37 H 6.991321 4.636313 5.930454 5.351458 7.578925 38 H 3.677036 5.657202 5.118488 5.617433 3.140621 39 H 4.676565 7.271160 3.372597 7.414519 4.264840 40 H 5.005814 8.508708 2.162030 9.979215 6.286146 41 H 5.754881 9.427749 2.144408 9.833103 5.510599 42 H 1.081211 6.934987 5.133610 8.207310 3.148502 43 H 7.603481 1.080668 9.816031 2.946977 8.462064 44 H 3.134424 8.477101 6.176309 8.510958 1.081432 45 H 9.013496 2.728765 11.340500 2.164408 9.441458 46 H 7.379942 4.038000 8.852403 2.146097 7.047741 47 H 10.755509 5.068601 13.191476 3.407417 10.804165 48 H 9.450243 5.897566 11.144746 3.408387 8.807407 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072445 7.516553 8.388427 33 H 5.725531 4.966945 6.828994 6.204644 7.040097 34 H 7.068904 6.511057 8.290277 7.818729 8.626448 35 H 6.226409 4.672849 7.165444 5.859241 7.012560 36 H 7.684396 6.353366 8.742037 7.592894 8.706714 37 H 6.512743 5.538082 7.608103 6.788569 7.732882 38 H 6.938088 5.278484 7.794421 6.355084 7.544660 39 H 8.800236 7.018359 9.686726 8.094062 9.376967 40 H 11.145380 10.239267 12.382389 11.570175 12.582157 41 H 11.211816 9.487213 12.145811 10.566709 11.856792 42 H 9.183105 8.533661 10.303102 9.726911 10.555340 43 H 2.918085 4.319904 4.253430 5.319740 5.296385 44 H 9.627919 8.173414 10.343186 8.998686 10.058134 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357874 3.258345 0.000000 34 H 9.988478 2.601624 1.779663 0.000000 35 H 8.253821 3.058795 4.256964 4.739252 0.000000 36 H 9.985154 2.498109 4.714013 4.523974 1.776346 37 H 9.041044 2.475312 4.855034 4.871368 1.774353 38 H 8.712681 4.031752 2.592359 3.460473 3.481579 39 H 10.525759 4.311676 4.524649 4.584619 3.532026 40 H 13.939630 4.492691 6.144238 4.648626 6.441874 41 H 13.001246 5.798415 6.596812 6.120344 5.549361 42 H 11.829068 4.890921 3.587056 2.544329 6.824867 43 H 6.630527 5.144576 4.654980 5.374499 5.920460 44 H 11.039463 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837085 5.912255 7.075721 6.696495 46 H 4.596278 5.570200 4.496157 6.015808 3.807086 47 H 2.674027 8.950324 7.709063 9.123512 8.187702 48 H 2.674470 8.045962 6.706617 8.351556 6.071893 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154007 4.697136 2.411793 0.000000 40 H 4.939458 6.139853 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393128 7.164721 4.507247 5.345642 4.643438 43 H 6.815849 5.598356 6.650642 8.331595 9.348623 44 H 7.243032 8.325244 3.664403 4.647508 7.102013 45 H 7.999370 6.732993 7.454323 9.302728 11.181031 46 H 5.516871 4.917056 4.383043 6.004423 9.485073 47 H 9.730286 8.526081 8.819286 10.742561 13.283894 48 H 7.835156 7.195780 6.452852 8.072260 11.914024 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598094 0.000000 44 H 5.773461 4.165658 9.284031 0.000000 45 H 11.648921 9.211066 2.254683 10.087614 0.000000 46 H 8.470162 7.992433 4.791072 7.437556 4.296215 47 H 13.195938 11.108687 4.702319 11.263290 2.453247 48 H 10.512138 10.144015 6.341846 8.983073 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501055720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2972. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3443 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2972. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002946 -0.000001974 2 9 0.000000449 -0.000002140 -0.000000296 3 9 -0.000000217 0.000001398 0.000000457 4 8 -0.000000275 0.000001321 0.000000609 5 7 0.000000084 -0.000001020 0.000003060 6 7 0.000000085 -0.000000279 -0.000001422 7 7 -0.000000055 0.000000463 0.000003402 8 7 0.000000167 -0.000001157 0.000005165 9 7 -0.000000445 0.000002156 -0.000000775 10 6 0.000000032 0.000000071 0.000000187 11 6 0.000000114 -0.000000379 -0.000001497 12 6 0.000000260 -0.000001337 0.000001333 13 6 -0.000000013 0.000000459 0.000000286 14 6 -0.000000122 0.000001018 -0.000002593 15 6 0.000000300 -0.000000949 -0.000001630 16 6 0.000000034 -0.000000703 -0.000000005 17 6 -0.000000468 0.000001889 0.000000508 18 6 0.000000213 -0.000001140 -0.000001655 19 6 0.000000054 -0.000000393 -0.000000010 20 6 -0.000000476 0.000002223 0.000000721 21 6 0.000000022 -0.000001446 0.000003824 22 6 0.000000581 -0.000002653 -0.000001911 23 6 -0.000000247 0.000001081 0.000000372 24 6 0.000000158 -0.000000462 -0.000001425 25 6 -0.000000325 0.000000342 0.000005106 26 6 0.000000301 -0.000001301 -0.000001729 27 6 -0.000000205 0.000001080 -0.000000998 28 6 0.000000159 -0.000000654 -0.000001509 29 6 -0.000000370 0.000001764 -0.000000841 30 6 -0.000000189 0.000000895 -0.000001093 31 6 -0.000000163 0.000001644 -0.000000986 32 1 0.000000285 -0.000001246 -0.000001842 33 1 0.000000259 -0.000001361 0.000001359 34 1 0.000000414 -0.000002311 0.000000996 35 1 -0.000000316 0.000001915 -0.000002269 36 1 -0.000000227 0.000001478 -0.000002551 37 1 -0.000000029 0.000000671 -0.000003785 38 1 -0.000000370 0.000001485 0.000001775 39 1 -0.000000556 0.000002776 0.000000829 40 1 0.000000275 -0.000001293 -0.000000197 41 1 -0.000000691 0.000003378 0.000000951 42 1 0.000000487 -0.000002777 0.000003452 43 1 0.000000777 -0.000003582 -0.000002126 44 1 -0.000000373 0.000001124 0.000005865 45 1 0.000000556 -0.000002490 -0.000002119 46 1 -0.000000323 0.000001728 -0.000000753 47 1 0.000000322 -0.000001290 -0.000001803 48 1 -0.000000568 0.000002955 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005865 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000033 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 21 22 44 DE= 7.19D-11 DEPred=-7.58D-12 R=-9.47D+00 Trust test=-9.47D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00050 0.00220 0.00258 0.00366 0.00516 Eigenvalues --- 0.00570 0.00993 0.01256 0.01462 0.01518 Eigenvalues --- 0.01806 0.01901 0.01986 0.02069 0.02074 Eigenvalues --- 0.02135 0.02143 0.02166 0.02176 0.02186 Eigenvalues --- 0.02190 0.02207 0.02212 0.02231 0.02240 Eigenvalues --- 0.02251 0.02269 0.02277 0.02297 0.02480 Eigenvalues --- 0.02512 0.02524 0.02921 0.03896 0.04246 Eigenvalues --- 0.04849 0.04946 0.05516 0.05612 0.05693 Eigenvalues --- 0.05874 0.05944 0.06534 0.06720 0.07020 Eigenvalues --- 0.07247 0.08209 0.08614 0.09423 0.12356 Eigenvalues --- 0.14323 0.15105 0.15891 0.15965 0.16000 Eigenvalues --- 0.16002 0.16003 0.16007 0.16009 0.16036 Eigenvalues --- 0.16061 0.16094 0.16150 0.17065 0.17396 Eigenvalues --- 0.17854 0.18901 0.20209 0.21948 0.22167 Eigenvalues --- 0.22635 0.22788 0.23453 0.23921 0.24160 Eigenvalues --- 0.24265 0.24661 0.24859 0.24962 0.25006 Eigenvalues --- 0.25183 0.25606 0.25880 0.26605 0.27168 Eigenvalues --- 0.27896 0.28623 0.29389 0.30260 0.31325 Eigenvalues --- 0.32575 0.32935 0.33787 0.34453 0.34505 Eigenvalues --- 0.34534 0.34633 0.34800 0.35065 0.35399 Eigenvalues --- 0.35406 0.35427 0.35470 0.35491 0.35547 Eigenvalues --- 0.35624 0.35663 0.35729 0.35996 0.36104 Eigenvalues --- 0.36370 0.41214 0.41872 0.42469 0.42707 Eigenvalues --- 0.42990 0.44348 0.45219 0.45656 0.46383 Eigenvalues --- 0.46760 0.47349 0.47585 0.47650 0.48200 Eigenvalues --- 0.48866 0.49031 0.49767 0.50426 0.52405 Eigenvalues --- 0.53441 0.54512 0.56537 0.57152 0.61624 Eigenvalues --- 0.64954 0.67873 1.26830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.30735844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42856 0.57144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 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-0.00000 -3.14011 D97 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 -0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 0.00000 -0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 -0.00000 0.00000 0.01069 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 -0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.423569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749608 -1.702329 2.570477 2 9 0 -3.564998 -1.114165 1.737630 3 9 0 -6.999095 -1.095569 -1.435146 4 8 0 -0.862143 0.280404 -1.255498 5 7 0 -2.126948 2.034447 0.725069 6 7 0 1.548479 -1.023541 0.234888 7 7 0 -1.823590 2.734432 -0.388048 8 7 0 -3.505505 3.733557 0.729306 9 7 0 8.645250 0.941881 -1.674426 10 6 0 -1.552604 -0.212119 -0.136554 11 6 0 -0.885705 -1.564379 0.263649 12 6 0 -1.427511 0.802202 1.023168 13 6 0 -3.028600 -0.454413 -0.474303 14 6 0 -0.803192 -2.516052 -0.930978 15 6 0 0.477801 -1.384745 0.873816 16 6 0 -3.962325 -0.889769 0.466352 17 6 0 -3.505766 -0.248705 -1.770254 18 6 0 2.649116 -0.969159 1.059428 19 6 0 -5.297604 -1.112381 0.175626 20 6 0 -4.837410 -0.458860 -2.113370 21 6 0 -3.131515 2.640544 1.374623 22 6 0 2.401411 -1.305532 2.367214 23 6 0 -5.712466 -0.887619 -1.128196 24 6 0 3.944252 -0.567406 0.492922 25 6 0 -2.680137 3.741449 -0.342088 26 6 0 5.121821 -0.587554 1.254818 27 6 0 4.012583 -0.150997 -0.844311 28 6 0 6.331147 -0.200231 0.703323 29 6 0 5.217090 0.237974 -1.407353 30 6 0 6.385646 0.216273 -0.634572 31 6 0 7.631335 0.616220 -1.208081 32 1 0 -1.529125 -2.009806 1.028762 33 1 0 -0.369368 1.031726 1.173159 34 1 0 -1.842810 0.403447 1.948683 35 1 0 -0.146163 -2.103356 -1.697938 36 1 0 -1.793760 -2.677191 -1.363958 37 1 0 -0.405024 -3.482875 -0.612468 38 1 0 -1.058664 1.234920 -1.317606 39 1 0 -2.798053 0.078631 -2.523535 40 1 0 -5.985817 -1.448918 0.941731 41 1 0 -5.195619 -0.296169 -3.123576 42 1 0 -3.545609 2.261308 2.298594 43 1 0 3.084234 -1.338159 3.204191 44 1 0 -2.700294 4.504338 -1.108305 45 1 0 5.100832 -0.914113 2.289245 46 1 0 3.102706 -0.136377 -1.433668 47 1 0 7.236278 -0.220400 1.300787 48 1 0 5.259430 0.559956 -2.442459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743888 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063951 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330488 8.709491 3.119715 4.806281 7 N 5.921070 4.728922 6.523126 2.774725 1.349457 8 N 7.144561 4.951834 6.341173 4.780279 2.188015 9 N 9.346241 12.843661 15.778276 9.539580 11.090155 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661514 2.958339 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088316 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223974 1.350692 3.588875 3.734327 3.462164 17 C 6.250054 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966286 4.387394 5.651923 19 C 6.530859 2.332763 2.343063 4.864286 4.500830 20 C 7.395904 4.108364 2.353352 4.133426 4.649723 21 C 5.945900 3.797041 6.067250 4.199743 1.341055 22 C 1.710911 6.002586 10.142561 5.127379 5.861581 23 C 7.490148 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124444 5.184321 6.609312 25 C 7.062641 5.355856 6.576087 4.014754 2.087749 26 C 4.699992 8.716149 12.426206 6.546974 7.726589 27 C 4.971359 8.063117 11.067898 4.911022 6.703206 28 C 6.074219 9.991935 13.530338 7.470704 8.748350 29 C 6.288585 9.425724 12.288787 6.081277 7.855535 30 C 6.761531 10.315655 13.472682 7.274621 8.810144 31 C 8.186045 11.705952 14.731981 8.500246 10.048508 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267976 3.890441 7.435181 2.589533 2.072515 34 H 3.397285 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946722 6.931621 2.527982 5.188052 36 H 4.785275 3.898742 5.440782 3.102748 5.164744 37 H 3.825527 4.595562 7.061006 3.845090 5.932526 38 H 5.197544 4.597214 6.382298 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850847 40 H 6.934189 2.570190 2.607899 5.836987 5.203042 41 H 8.351362 5.192241 2.596606 4.754069 5.446153 42 H 5.850916 3.421823 6.093932 4.874068 2.130738 43 H 2.446363 6.812728 11.102064 6.171099 6.684081 44 H 7.997373 6.357250 7.067211 4.608913 3.128953 45 H 4.430973 8.685673 12.661447 7.039115 7.961247 46 H 4.901270 7.447918 10.147238 3.990674 6.059860 47 H 6.773856 10.846992 14.522297 8.507045 9.648098 48 H 7.112380 9.906885 12.410757 6.241849 8.171043 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698814 12.696938 0.000000 10 C 3.226932 2.969654 4.486858 10.377524 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428665 1.545785 13 C 4.666531 3.410018 4.383515 11.818152 1.533410 14 C 3.019469 5.376204 7.008327 10.088760 2.549673 15 C 1.298095 4.884293 6.487266 8.866451 2.553124 16 C 5.517285 4.294068 4.653275 12.918546 2.574774 17 C 5.492391 3.693144 4.701724 12.209581 2.546597 18 C 1.376308 5.984720 7.752669 6.861462 4.433726 19 C 6.846916 5.213873 5.196277 14.214284 3.864318 20 C 6.827354 4.717729 5.237474 13.562333 3.841697 21 C 6.052013 2.196928 1.323246 12.283092 3.593648 22 C 2.313833 6.462461 7.935163 7.769894 4.806104 23 C 7.389032 5.365671 5.447591 14.484111 4.329446 24 C 2.452421 6.704196 8.605408 5.392098 5.544177 25 C 6.396814 1.322826 1.352472 11.742109 4.116343 26 C 3.741539 7.872314 9.663277 4.830549 6.828237 27 C 2.828040 6.526469 8.607420 4.831675 5.610344 28 C 4.875570 8.735163 10.594106 3.509015 7.928371 29 C 4.212728 7.539394 9.636808 3.509857 6.902628 30 C 5.068657 8.590312 10.586138 2.591064 7.965385 31 C 6.463134 9.723933 11.726059 1.162565 9.283267 32 H 3.327852 4.960025 6.081280 10.933325 2.142473 33 H 2.963548 2.729713 4.163201 9.454108 2.159293 34 H 4.058846 3.300632 3.916767 11.109286 2.193480 35 H 2.788123 5.285240 7.158648 9.303923 2.827149 36 H 4.057269 5.498996 6.957694 11.052919 2.764282 37 H 3.253077 6.381035 7.968076 10.129842 3.498754 38 H 3.782602 1.922947 4.052168 9.714893 1.932041 39 H 5.264601 3.544455 4.943678 11.507188 2.708017 40 H 7.579327 6.049204 5.749358 15.054180 4.727129 41 H 7.569096 5.295114 5.825794 13.971488 4.711786 42 H 6.403034 3.226026 2.152159 12.889640 4.002481 43 H 3.357720 7.319625 8.675944 7.741085 5.824844 44 H 7.100260 2.102367 2.149252 11.905165 4.950400 45 H 4.105066 8.272085 9.904710 5.631901 7.116565 46 H 2.446786 5.796832 7.957594 5.651584 4.833235 47 H 5.842280 9.678037 11.460640 3.491130 8.905642 48 H 4.842190 7.688831 9.846620 3.492781 7.233057 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486173 17 C 3.568261 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167010 21 C 4.894824 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572706 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568916 7.040523 5.325687 3.581816 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166601 6.699166 8.332884 6.603225 4.727325 27 C 5.217130 5.830153 7.057424 5.365882 4.119318 28 C 7.357796 7.829684 9.436963 7.676768 5.974429 29 C 6.579120 7.097641 8.327147 6.637423 5.504344 30 C 7.539898 8.008548 9.439467 7.696288 6.304057 31 C 8.914088 9.331439 10.738664 9.001620 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464294 41 H 5.626457 5.709689 3.426319 5.387836 7.025086 42 H 5.084483 2.870895 3.915533 6.385464 5.613512 43 H 4.945540 5.449206 7.188815 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353306 6.867892 8.598615 6.913287 4.857710 46 H 4.563715 5.238305 6.214052 4.601260 3.711204 47 H 8.297502 8.728346 10.419858 8.653547 6.871319 48 H 7.042620 7.535545 8.578696 6.964322 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286966 6.822389 4.495997 4.968147 22 C 6.654567 7.289050 1.372883 8.007196 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792709 1.469597 9.263346 9.160903 25 C 4.872962 4.317713 7.249484 5.538847 5.043200 26 C 9.123306 9.148833 2.509596 10.488304 10.514159 27 C 8.115589 7.575783 2.480454 9.415100 8.945819 28 C 10.319263 10.143263 3.778282 11.676401 11.521168 29 C 9.436325 8.743956 3.759877 10.718585 10.103317 30 C 10.464983 9.967247 4.270427 11.786436 11.340178 31 C 11.810363 11.184773 5.698906 13.117170 12.547707 32 H 2.737015 3.852672 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125678 4.780399 4.168581 5.119715 35 H 4.551926 3.838215 4.086937 5.570423 4.988461 36 H 3.353742 2.998931 5.341285 4.134715 3.840106 37 H 4.532377 4.627627 4.294389 5.493421 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668794 4.780928 7.095496 4.354109 5.341675 43 H 7.573031 8.328272 2.219346 8.915065 9.581339 44 H 5.759224 4.866043 7.954522 6.319971 5.496432 45 H 9.244693 9.539173 2.743427 10.612924 10.879289 46 H 7.354750 6.617992 2.667358 8.608578 7.975678 47 H 11.249580 11.172449 4.654133 12.615856 12.549394 48 H 9.777712 8.828049 4.627650 11.004638 10.153446 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037196 8.844633 0.000000 24 C 7.818876 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589387 7.946446 0.000000 26 C 8.862986 3.025483 11.097323 1.402697 9.064267 27 C 7.984642 3.773952 9.757038 1.402233 7.758600 28 C 9.902657 4.408293 12.201458 2.424119 9.891055 29 C 9.122003 4.955584 10.990909 2.424829 8.704902 30 C 10.024486 5.215433 12.158395 2.801035 9.731436 31 C 11.251985 6.620269 13.428512 4.229534 10.809415 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202863 3.816512 6.126076 4.650513 3.870171 34 H 2.644789 4.594473 5.109626 6.045815 4.134127 35 H 6.391991 4.863344 5.725937 4.887792 6.513148 36 H 6.129251 5.779494 4.314442 6.389365 6.559636 37 H 6.991319 4.636313 5.930453 5.351454 7.578925 38 H 3.677035 5.657199 5.118488 5.617433 3.140621 39 H 4.676562 7.271159 3.372597 7.414517 4.264839 40 H 5.005811 8.508711 2.162030 9.979217 6.286145 41 H 5.754877 9.427749 2.144408 9.833101 5.510598 42 H 1.081211 6.934990 5.133605 8.207319 3.148501 43 H 7.603481 1.080668 9.816032 2.946977 8.462061 44 H 3.134424 8.477099 6.176308 8.510964 1.081432 45 H 9.013526 2.728765 11.340503 2.164407 9.441486 46 H 7.379926 4.037999 8.852397 2.146097 7.047720 47 H 10.755537 5.068601 13.191479 3.407417 10.804193 48 H 9.450234 5.897565 11.144741 3.408387 8.807394 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137923 8.072443 7.516554 8.388427 33 H 5.725548 4.966942 6.829010 6.204643 7.040105 34 H 7.068919 6.511056 8.290290 7.818730 8.626455 35 H 6.226402 4.672853 7.165437 5.859245 7.012558 36 H 7.684389 6.353370 8.742031 7.592897 8.706712 37 H 6.512730 5.538088 7.608092 6.788573 7.732877 38 H 6.938095 5.278477 7.794428 6.355080 7.544662 39 H 8.800236 7.018354 9.686726 8.094057 9.376964 40 H 11.145385 10.239266 12.382394 11.570174 12.582158 41 H 11.211816 9.487208 12.145810 10.566704 11.856789 42 H 9.183127 8.533659 10.303124 9.726912 10.555352 43 H 2.918086 4.319902 4.253430 5.319738 5.296384 44 H 9.627938 8.173405 10.343205 8.998680 10.058142 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357882 3.258344 0.000000 34 H 9.988485 2.601623 1.779663 0.000000 35 H 8.253819 3.058795 4.256966 4.739253 0.000000 36 H 9.985152 2.498108 4.714014 4.523973 1.776346 37 H 9.041040 2.475312 4.855035 4.871367 1.774353 38 H 8.712684 4.031752 2.592358 3.460473 3.481580 39 H 10.525756 4.311677 4.524648 4.584619 3.532024 40 H 13.939631 4.492692 6.144238 4.648626 6.441871 41 H 13.001243 5.798417 6.596812 6.120344 5.549358 42 H 11.829081 4.890919 3.587057 2.544329 6.824866 43 H 6.630526 5.144577 4.654978 5.374500 5.920461 44 H 11.039473 6.955053 4.764170 5.186305 7.108647 45 H 4.580028 6.837081 5.912278 7.075740 6.696483 46 H 4.596277 5.570202 4.496144 6.015799 3.807098 47 H 2.674027 8.950322 7.709084 9.123529 8.187693 48 H 2.674469 8.045963 6.706611 8.351553 6.071901 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154009 4.697136 2.411793 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393124 7.164719 4.507246 5.345638 4.643433 43 H 6.815850 5.598358 6.650637 8.331592 9.348626 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999359 6.732973 7.454334 9.302729 11.181037 46 H 5.516881 4.917072 4.383027 6.004415 9.485070 47 H 9.730277 8.526065 8.819297 10.742563 13.283900 48 H 7.835163 7.195790 6.452843 8.072254 11.914022 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472934 7.598097 0.000000 44 H 5.773460 4.165658 9.284027 0.000000 45 H 11.648922 9.211097 2.254686 10.087642 0.000000 46 H 8.470155 7.992419 4.791071 7.437534 4.296215 47 H 13.195939 11.108716 4.702319 11.263318 2.453247 48 H 10.512132 10.144008 6.341843 8.983057 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500647379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2725 1897. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002907 -0.000001998 2 9 0.000000426 -0.000002125 -0.000000386 3 9 -0.000000291 0.000001388 0.000000441 4 8 -0.000000319 0.000001397 0.000000641 5 7 0.000000142 -0.000000904 0.000002866 6 7 0.000000076 -0.000000221 -0.000001443 7 7 -0.000000230 0.000000329 0.000003744 8 7 0.000000020 -0.000000893 0.000005198 9 7 -0.000000385 0.000002178 -0.000000800 10 6 -0.000000038 0.000000105 0.000000172 11 6 0.000000102 -0.000000364 -0.000001491 12 6 0.000000179 -0.000001189 0.000001385 13 6 -0.000000116 0.000000405 0.000000280 14 6 -0.000000126 0.000001016 -0.000002585 15 6 0.000000247 -0.000001036 -0.000001613 16 6 0.000000169 -0.000000671 -0.000000048 17 6 -0.000000360 0.000001873 0.000000659 18 6 0.000000286 -0.000001127 -0.000001588 19 6 0.000000127 -0.000000402 0.000000088 20 6 -0.000000428 0.000002250 0.000000657 21 6 0.000000275 -0.000001801 0.000003835 22 6 0.000000582 -0.000002695 -0.000001949 23 6 -0.000000284 0.000001076 0.000000360 24 6 0.000000133 -0.000000461 -0.000001446 25 6 -0.000000160 0.000000268 0.000004884 26 6 0.000000282 -0.000001298 -0.000001720 27 6 -0.000000183 0.000001068 -0.000000982 28 6 0.000000191 -0.000000611 -0.000001575 29 6 -0.000000321 0.000001752 -0.000000827 30 6 -0.000000129 0.000000913 -0.000001117 31 6 -0.000000342 0.000001586 -0.000000907 32 1 0.000000289 -0.000001242 -0.000001855 33 1 0.000000223 -0.000001382 0.000001359 34 1 0.000000446 -0.000002308 0.000000971 35 1 -0.000000314 0.000001914 -0.000002274 36 1 -0.000000215 0.000001479 -0.000002550 37 1 -0.000000025 0.000000666 -0.000003785 38 1 -0.000000327 0.000001409 0.000001747 39 1 -0.000000584 0.000002763 0.000000826 40 1 0.000000247 -0.000001294 -0.000000200 41 1 -0.000000706 0.000003377 0.000000939 42 1 0.000000452 -0.000002770 0.000003494 43 1 0.000000769 -0.000003586 -0.000002134 44 1 -0.000000399 0.000001176 0.000005850 45 1 0.000000551 -0.000002465 -0.000002113 46 1 -0.000000324 0.000001703 -0.000000759 47 1 0.000000302 -0.000001265 -0.000001798 48 1 -0.000000569 0.000002926 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005850 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000017 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 21 22 45 DE= -2.00D-11 DEPred=-6.42D-12 R= 3.11D+00 Trust test= 3.11D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00067 0.00179 0.00241 0.00369 0.00511 Eigenvalues --- 0.00567 0.00990 0.01261 0.01463 0.01517 Eigenvalues --- 0.01805 0.01896 0.01974 0.02069 0.02074 Eigenvalues --- 0.02135 0.02144 0.02165 0.02174 0.02185 Eigenvalues --- 0.02189 0.02206 0.02212 0.02229 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02296 0.02481 Eigenvalues --- 0.02514 0.02525 0.02922 0.03889 0.04192 Eigenvalues --- 0.04843 0.04951 0.05518 0.05614 0.05695 Eigenvalues --- 0.05857 0.05927 0.06543 0.06730 0.07013 Eigenvalues --- 0.07265 0.08181 0.08621 0.09395 0.12345 Eigenvalues --- 0.14440 0.15027 0.15871 0.15965 0.15999 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16027 Eigenvalues --- 0.16041 0.16068 0.16118 0.16982 0.17349 Eigenvalues --- 0.17831 0.18868 0.19992 0.21988 0.22230 Eigenvalues --- 0.22694 0.22821 0.23453 0.23901 0.24188 Eigenvalues --- 0.24279 0.24632 0.24849 0.24960 0.25006 Eigenvalues --- 0.25159 0.25615 0.25889 0.26606 0.27219 Eigenvalues --- 0.27898 0.28636 0.29332 0.30323 0.31102 Eigenvalues --- 0.32453 0.32933 0.33991 0.34454 0.34514 Eigenvalues --- 0.34532 0.34623 0.34805 0.35075 0.35400 Eigenvalues --- 0.35411 0.35419 0.35471 0.35522 0.35549 Eigenvalues --- 0.35585 0.35646 0.35735 0.35951 0.36040 Eigenvalues --- 0.36406 0.41286 0.41914 0.42456 0.42736 Eigenvalues --- 0.43002 0.44499 0.45256 0.45650 0.46394 Eigenvalues --- 0.46765 0.47251 0.47583 0.47654 0.47992 Eigenvalues --- 0.48915 0.49055 0.49455 0.50181 0.52438 Eigenvalues --- 0.53428 0.54502 0.56462 0.57119 0.61475 Eigenvalues --- 0.64854 0.67567 1.26642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.87618157D-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: 0.65142 0.34858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 0.00000 0.00000 2.59437 R33 2.77713 -0.00000 0.00000 0.00000 0.00000 2.77713 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 -0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 -0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 -0.00000 0.00000 -0.00000 1.98252 A37 2.10951 0.00000 -0.00000 0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 -0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 -0.00000 0.00000 -0.00000 2.00063 A46 2.07673 0.00000 -0.00000 0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.271325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702333 2.570475 2 9 0 -3.564998 -1.114164 1.737630 3 9 0 -6.999096 -1.095567 -1.435145 4 8 0 -0.862143 0.280404 -1.255498 5 7 0 -2.126947 2.034447 0.725070 6 7 0 1.548479 -1.023541 0.234887 7 7 0 -1.823589 2.734432 -0.388048 8 7 0 -3.505503 3.733557 0.729309 9 7 0 8.645250 0.941883 -1.674425 10 6 0 -1.552604 -0.212119 -0.136554 11 6 0 -0.885705 -1.564380 0.263648 12 6 0 -1.427510 0.802201 1.023168 13 6 0 -3.028600 -0.454413 -0.474303 14 6 0 -0.803193 -2.516052 -0.930980 15 6 0 0.477800 -1.384746 0.873815 16 6 0 -3.962325 -0.889769 0.466352 17 6 0 -3.505767 -0.248704 -1.770254 18 6 0 2.649115 -0.969160 1.059428 19 6 0 -5.297604 -1.112380 0.175627 20 6 0 -4.837411 -0.458860 -2.113369 21 6 0 -3.131512 2.640544 1.374625 22 6 0 2.401410 -1.305536 2.367212 23 6 0 -5.712467 -0.887618 -1.128195 24 6 0 3.944252 -0.567406 0.492922 25 6 0 -2.680136 3.741449 -0.342086 26 6 0 5.121819 -0.587547 1.254821 27 6 0 4.012584 -0.151004 -0.844313 28 6 0 6.331145 -0.200224 0.703326 29 6 0 5.217091 0.237968 -1.407355 30 6 0 6.385646 0.216274 -0.634571 31 6 0 7.631334 0.616221 -1.208080 32 1 0 -1.529125 -2.009807 1.028760 33 1 0 -0.369367 1.031725 1.173158 34 1 0 -1.842808 0.403446 1.948683 35 1 0 -0.146163 -2.103356 -1.697940 36 1 0 -1.793761 -2.677190 -1.363961 37 1 0 -0.405025 -3.482875 -0.612470 38 1 0 -1.058664 1.234920 -1.317606 39 1 0 -2.798054 0.078631 -2.523535 40 1 0 -5.985818 -1.448917 0.941732 41 1 0 -5.195620 -0.296168 -3.123576 42 1 0 -3.545605 2.261308 2.298597 43 1 0 3.084233 -1.338165 3.204190 44 1 0 -2.700293 4.504339 -1.108303 45 1 0 5.100829 -0.914100 2.289250 46 1 0 3.102708 -0.136390 -1.433672 47 1 0 7.236275 -0.220386 1.300791 48 1 0 5.259432 0.559944 -2.442463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063952 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709491 3.119715 4.806280 7 N 5.921071 4.728922 6.523126 2.774725 1.349457 8 N 7.144561 4.951834 6.341175 4.780280 2.188015 9 N 9.346241 12.843660 15.778277 9.539580 11.090153 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661514 2.958339 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252695 9.966286 4.387395 5.651922 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945900 3.797041 6.067252 4.199744 1.341055 22 C 1.710911 6.002585 10.142560 5.127380 5.861581 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631322 11.124444 5.184322 6.609310 25 C 7.062642 5.355855 6.576087 4.014754 2.087749 26 C 4.699992 8.716147 12.426206 6.546972 7.726584 27 C 4.971359 8.063117 11.067899 4.911024 6.703208 28 C 6.074219 9.991933 13.530337 7.470703 8.748345 29 C 6.288585 9.425724 12.288788 6.081278 7.855537 30 C 6.761531 10.315654 13.472682 7.274621 8.810142 31 C 8.186045 11.705952 14.731981 8.500246 10.048506 32 H 2.768401 2.334406 6.068545 3.302691 4.099464 33 H 3.267977 3.890441 7.435181 2.589533 2.072515 34 H 3.397285 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946723 6.931622 2.527982 5.188052 36 H 4.785274 3.898743 5.440783 3.102747 5.164744 37 H 3.825526 4.595562 7.061006 3.845090 5.932526 38 H 5.197545 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323010 3.850848 40 H 6.934189 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850916 3.421823 6.093935 4.874068 2.130738 43 H 2.446363 6.812727 11.102063 6.171100 6.684081 44 H 7.997374 6.357250 7.067212 4.608913 3.128953 45 H 4.430974 8.685670 12.661446 7.039113 7.961239 46 H 4.901270 7.447920 10.147240 3.990678 6.059867 47 H 6.773856 10.846989 14.522296 8.507044 9.648091 48 H 7.112381 9.906886 12.410758 6.241852 8.171047 6 7 8 9 10 6 N 0.000000 7 N 5.087362 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698813 12.696935 0.000000 10 C 3.226932 2.969654 4.486858 10.377523 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428663 1.545785 13 C 4.666531 3.410018 4.383516 11.818152 1.533410 14 C 3.019469 5.376204 7.008327 10.088761 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653276 12.918546 2.574774 17 C 5.492391 3.693144 4.701725 12.209582 2.546597 18 C 1.376308 5.984719 7.752667 6.861462 4.433726 19 C 6.846916 5.213873 5.196278 14.214284 3.864318 20 C 6.827354 4.717729 5.237476 13.562334 3.841697 21 C 6.052012 2.196928 1.323246 12.283089 3.593648 22 C 2.313833 6.462462 7.935163 7.769894 4.806104 23 C 7.389032 5.365671 5.447593 14.484111 4.329446 24 C 2.452421 6.704195 8.605406 5.392099 5.544177 25 C 6.396813 1.322826 1.352472 11.742107 4.116343 26 C 3.741539 7.872310 9.663270 4.830549 6.828235 27 C 2.828040 6.526472 8.607423 4.831675 5.610345 28 C 4.875570 8.735158 10.594099 3.509015 7.928369 29 C 4.212728 7.539396 9.636810 3.509857 6.902628 30 C 5.068657 8.590311 10.586136 2.591064 7.965385 31 C 6.463134 9.723932 11.726056 1.162565 9.283267 32 H 3.327852 4.960025 6.081280 10.933325 2.142472 33 H 2.963546 2.729713 4.163201 9.454106 2.159293 34 H 4.058844 3.300632 3.916767 11.109284 2.193480 35 H 2.788123 5.285240 7.158648 9.303923 2.827149 36 H 4.057269 5.498995 6.957695 11.052919 2.764282 37 H 3.253078 6.381034 7.968076 10.129843 3.498754 38 H 3.782602 1.922947 4.052168 9.714893 1.932041 39 H 5.264601 3.544456 4.943679 11.507189 2.708017 40 H 7.579327 6.049204 5.749359 15.054180 4.727129 41 H 7.569096 5.295115 5.825797 13.971488 4.711786 42 H 6.403032 3.226026 2.152159 12.889636 4.002481 43 H 3.357720 7.319627 8.675945 7.741085 5.824844 44 H 7.100259 2.102367 2.149252 11.905164 4.950400 45 H 4.105067 8.272078 9.904699 5.631901 7.116563 46 H 2.446785 5.796840 7.957602 5.651584 4.833237 47 H 5.842280 9.678030 11.460630 3.491130 8.905640 48 H 4.842190 7.688837 9.846625 3.492782 7.233058 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444987 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568914 7.040523 5.325687 3.581816 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699162 8.332882 6.603228 4.727325 27 C 5.217130 5.830155 7.057425 5.365880 4.119318 28 C 7.357796 7.829679 9.436962 7.676770 5.974429 29 C 6.579120 7.097642 8.327148 6.637422 5.504344 30 C 7.539898 8.008546 9.439467 7.696289 6.304057 31 C 8.914088 9.331437 10.738663 9.001620 7.714350 32 H 1.094437 2.813848 2.631896 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539031 1.090978 2.742198 36 H 2.170719 4.235409 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626456 5.709689 3.426319 5.387836 7.025086 42 H 5.084483 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353307 6.867886 8.598613 6.913291 4.857711 46 H 4.563714 5.238310 6.214054 4.601256 3.711203 47 H 8.297502 8.728341 10.419856 8.653550 6.871319 48 H 7.042620 7.535547 8.578698 6.964320 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286967 6.822387 4.495998 4.968149 22 C 6.654567 7.289051 1.372883 8.007196 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792709 1.469597 9.263346 9.160903 25 C 4.872962 4.317714 7.249483 5.538847 5.043201 26 C 9.123305 9.148832 2.509596 10.488303 10.514158 27 C 8.115589 7.575785 2.480454 9.415101 8.945820 28 C 10.319261 10.143263 3.778282 11.676400 11.521168 29 C 9.436326 8.743957 3.759877 10.718586 10.103318 30 C 10.464983 9.967247 4.270427 11.786436 11.340179 31 C 11.810363 11.184773 5.698906 13.117170 12.547707 32 H 2.737014 3.852671 4.305993 3.966692 4.819042 33 H 4.135343 4.487780 3.623219 5.466240 5.743389 34 H 2.891723 4.125678 4.780397 4.168582 5.119716 35 H 4.551927 3.838215 4.086937 5.570424 4.988462 36 H 3.353743 2.998930 5.341285 4.134716 3.840106 37 H 4.532377 4.627626 4.294389 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668796 4.780930 7.095493 4.354110 5.341678 43 H 7.573031 8.328272 2.219346 8.915064 9.581339 44 H 5.759224 4.866044 7.954522 6.319971 5.496432 45 H 9.244691 9.539172 2.743427 10.612922 10.879288 46 H 7.354751 6.617994 2.667358 8.608580 7.975680 47 H 11.249578 11.172447 4.654133 12.615854 12.549393 48 H 9.777713 8.828051 4.627650 11.004639 10.153448 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037198 8.844633 0.000000 24 C 7.818873 2.537353 9.797080 0.000000 25 C 2.088739 7.657315 5.589388 7.946445 0.000000 26 C 8.862979 3.025483 11.097322 1.402697 9.064261 27 C 7.984644 3.773952 9.757039 1.402233 7.758603 28 C 9.902650 4.408293 12.201457 2.424119 9.891049 29 C 9.122004 4.955584 10.990910 2.424829 8.704905 30 C 10.024483 5.215433 12.158395 2.801035 9.731434 31 C 11.251983 6.620269 13.428512 4.229534 10.809413 32 H 4.930824 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816512 6.126076 4.650511 3.870171 34 H 2.644789 4.594472 5.109626 6.045813 4.134127 35 H 6.391991 4.863344 5.725937 4.887792 6.513148 36 H 6.129252 5.779494 4.314442 6.389365 6.559636 37 H 6.991320 4.636313 5.930453 5.351455 7.578925 38 H 3.677035 5.657200 5.118488 5.617433 3.140621 39 H 4.676564 7.271159 3.372597 7.414517 4.264840 40 H 5.005812 8.508710 2.162030 9.979217 6.286145 41 H 5.754879 9.427749 2.144408 9.833101 5.510599 42 H 1.081211 6.934989 5.133607 8.207316 3.148502 43 H 7.603481 1.080668 9.816032 2.946977 8.462063 44 H 3.134424 8.477100 6.176308 8.510963 1.081432 45 H 9.013516 2.728765 11.340502 2.164408 9.441477 46 H 7.379932 4.037999 8.852399 2.146097 7.047729 47 H 10.755528 5.068601 13.191478 3.407417 10.804184 48 H 9.450238 5.897565 11.144743 3.408387 8.807400 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137923 8.072444 7.516554 8.388427 33 H 5.725543 4.966944 6.829005 6.204644 7.040103 34 H 7.068914 6.511056 8.290286 7.818730 8.626453 35 H 6.226404 4.672851 7.165439 5.859243 7.012558 36 H 7.684391 6.353369 8.742032 7.592896 8.706712 37 H 6.512734 5.538086 7.608095 6.788571 7.732878 38 H 6.938093 5.278480 7.794426 6.355082 7.544662 39 H 8.800236 7.018355 9.686726 8.094059 9.376965 40 H 11.145384 10.239266 12.382392 11.570175 12.582158 41 H 11.211815 9.487209 12.145810 10.566705 11.856790 42 H 9.183119 8.533660 10.303117 9.726912 10.555348 43 H 2.918085 4.319902 4.253430 5.319739 5.296384 44 H 9.627933 8.173409 10.343199 8.998684 10.058141 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357880 3.258344 0.000000 34 H 9.988483 2.601623 1.779663 0.000000 35 H 8.253819 3.058795 4.256965 4.739253 0.000000 36 H 9.985153 2.498109 4.714013 4.523973 1.776346 37 H 9.041041 2.475312 4.855034 4.871367 1.774353 38 H 8.712683 4.031751 2.592358 3.460473 3.481579 39 H 10.525757 4.311676 4.524648 4.584619 3.532024 40 H 13.939631 4.492691 6.144238 4.648626 6.441872 41 H 13.001243 5.798416 6.596812 6.120344 5.549358 42 H 11.829077 4.890920 3.587056 2.544329 6.824866 43 H 6.630526 5.144577 4.654979 5.374499 5.920461 44 H 11.039471 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837082 5.912270 7.075733 6.696487 46 H 4.596278 5.570202 4.496149 6.015802 3.807093 47 H 2.674027 8.950323 7.709077 9.123523 8.187696 48 H 2.674470 8.045963 6.706614 8.351554 6.071898 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154008 4.697135 2.411793 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345640 4.643435 43 H 6.815850 5.598357 6.650639 8.331593 9.348626 44 H 7.243032 8.325244 3.664403 4.647508 7.102012 45 H 7.999362 6.732980 7.454331 9.302728 11.181036 46 H 5.516877 4.917065 4.383033 6.004417 9.485071 47 H 9.730279 8.526071 8.819293 10.742562 13.283898 48 H 7.835160 7.195786 6.452847 8.072256 11.914023 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598096 0.000000 44 H 5.773461 4.165658 9.284028 0.000000 45 H 11.648922 9.211087 2.254685 10.087633 0.000000 46 H 8.470157 7.992425 4.791071 7.437543 4.296215 47 H 13.195938 11.108706 4.702319 11.263309 2.453247 48 H 10.512134 10.144011 6.341844 8.983064 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500599917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1361 243. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002935 -0.000002028 2 9 0.000000407 -0.000002113 -0.000000434 3 9 -0.000000363 0.000001378 0.000000421 4 8 -0.000000319 0.000001458 0.000000635 5 7 0.000000117 -0.000000759 0.000002711 6 7 0.000000116 -0.000000230 -0.000001429 7 7 -0.000000317 0.000000223 0.000003957 8 7 -0.000000176 -0.000000759 0.000005208 9 7 -0.000000424 0.000002163 -0.000000786 10 6 -0.000000092 0.000000113 0.000000220 11 6 0.000000087 -0.000000346 -0.000001490 12 6 0.000000143 -0.000001102 0.000001369 13 6 -0.000000196 0.000000375 0.000000220 14 6 -0.000000131 0.000001001 -0.000002603 15 6 0.000000214 -0.000001037 -0.000001566 16 6 0.000000273 -0.000000654 -0.000000046 17 6 -0.000000287 0.000001880 0.000000762 18 6 0.000000323 -0.000001161 -0.000001576 19 6 0.000000123 -0.000000409 0.000000119 20 6 -0.000000422 0.000002256 0.000000617 21 6 0.000000500 -0.000002037 0.000003843 22 6 0.000000585 -0.000002634 -0.000001968 23 6 -0.000000243 0.000001077 0.000000374 24 6 0.000000139 -0.000000459 -0.000001445 25 6 0.000000025 0.000000198 0.000004798 26 6 0.000000231 -0.000001310 -0.000001754 27 6 -0.000000203 0.000001060 -0.000000927 28 6 0.000000156 -0.000000671 -0.000001457 29 6 -0.000000427 0.000001761 -0.000000868 30 6 -0.000000186 0.000000901 -0.000001103 31 6 -0.000000146 0.000001650 -0.000000994 32 1 0.000000319 -0.000001251 -0.000001852 33 1 0.000000206 -0.000001401 0.000001366 34 1 0.000000458 -0.000002310 0.000000956 35 1 -0.000000318 0.000001909 -0.000002268 36 1 -0.000000207 0.000001478 -0.000002546 37 1 -0.000000022 0.000000658 -0.000003788 38 1 -0.000000302 0.000001387 0.000001726 39 1 -0.000000601 0.000002762 0.000000829 40 1 0.000000242 -0.000001300 -0.000000193 41 1 -0.000000715 0.000003377 0.000000931 42 1 0.000000412 -0.000002740 0.000003514 43 1 0.000000760 -0.000003579 -0.000002146 44 1 -0.000000428 0.000001210 0.000005846 45 1 0.000000566 -0.000002478 -0.000002123 46 1 -0.000000308 0.000001727 -0.000000762 47 1 0.000000334 -0.000001281 -0.000001801 48 1 -0.000000558 0.000002953 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005846 RMS 0.000001600 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 0.000000041 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 21 22 46 DE= -9.09D-12 DEPred=-1.27D-12 R= 7.15D+00 Trust test= 7.15D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00050 0.00219 0.00261 0.00365 0.00510 Eigenvalues --- 0.00569 0.00992 0.01254 0.01458 0.01518 Eigenvalues --- 0.01806 0.01902 0.01984 0.02069 0.02074 Eigenvalues --- 0.02135 0.02143 0.02165 0.02175 0.02186 Eigenvalues --- 0.02190 0.02207 0.02212 0.02230 0.02240 Eigenvalues --- 0.02250 0.02269 0.02277 0.02297 0.02479 Eigenvalues --- 0.02512 0.02523 0.02921 0.03896 0.04209 Eigenvalues --- 0.04865 0.04947 0.05516 0.05611 0.05693 Eigenvalues --- 0.05868 0.05931 0.06535 0.06728 0.07011 Eigenvalues --- 0.07245 0.08232 0.08604 0.09413 0.12358 Eigenvalues --- 0.14291 0.15076 0.15907 0.15965 0.15995 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16016 Eigenvalues --- 0.16055 0.16077 0.16129 0.17044 0.17409 Eigenvalues --- 0.17876 0.18877 0.20127 0.21943 0.22178 Eigenvalues --- 0.22628 0.22792 0.23449 0.23931 0.24148 Eigenvalues --- 0.24262 0.24664 0.24855 0.24966 0.25004 Eigenvalues --- 0.25173 0.25618 0.25873 0.26575 0.27200 Eigenvalues --- 0.27909 0.28592 0.29392 0.30238 0.31267 Eigenvalues --- 0.32527 0.32923 0.33746 0.34452 0.34499 Eigenvalues --- 0.34537 0.34643 0.34795 0.35077 0.35400 Eigenvalues --- 0.35408 0.35425 0.35472 0.35535 0.35548 Eigenvalues --- 0.35617 0.35680 0.35761 0.35991 0.36106 Eigenvalues --- 0.36457 0.41199 0.41882 0.42459 0.42734 Eigenvalues --- 0.43061 0.44303 0.45305 0.45650 0.46369 Eigenvalues --- 0.46765 0.47298 0.47583 0.47651 0.47998 Eigenvalues --- 0.48897 0.49074 0.49373 0.50065 0.52749 Eigenvalues --- 0.53436 0.54555 0.56515 0.57183 0.61565 Eigenvalues --- 0.64966 0.67933 1.26806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.38611530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42790 0.57210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 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2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 -0.00000 -0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 0.00000 0.00000 1.94124 A16 1.96922 0.00000 -0.00000 0.00000 0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.445736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702331 2.570476 2 9 0 -3.564998 -1.114165 1.737630 3 9 0 -6.999096 -1.095569 -1.435146 4 8 0 -0.862143 0.280404 -1.255498 5 7 0 -2.126947 2.034447 0.725069 6 7 0 1.548479 -1.023541 0.234888 7 7 0 -1.823589 2.734432 -0.388048 8 7 0 -3.505503 3.733558 0.729307 9 7 0 8.645250 0.941882 -1.674425 10 6 0 -1.552604 -0.212119 -0.136554 11 6 0 -0.885705 -1.564379 0.263649 12 6 0 -1.427511 0.802202 1.023168 13 6 0 -3.028600 -0.454413 -0.474303 14 6 0 -0.803192 -2.516052 -0.930978 15 6 0 0.477800 -1.384745 0.873815 16 6 0 -3.962325 -0.889769 0.466352 17 6 0 -3.505766 -0.248705 -1.770254 18 6 0 2.649115 -0.969160 1.059428 19 6 0 -5.297604 -1.112381 0.175626 20 6 0 -4.837411 -0.458861 -2.113370 21 6 0 -3.131513 2.640545 1.374624 22 6 0 2.401411 -1.305534 2.367213 23 6 0 -5.712466 -0.887619 -1.128195 24 6 0 3.944252 -0.567406 0.492922 25 6 0 -2.680136 3.741449 -0.342088 26 6 0 5.121820 -0.587552 1.254819 27 6 0 4.012583 -0.150999 -0.844311 28 6 0 6.331146 -0.200228 0.703325 29 6 0 5.217090 0.237972 -1.407354 30 6 0 6.385646 0.216274 -0.634571 31 6 0 7.631334 0.616221 -1.208081 32 1 0 -1.529125 -2.009806 1.028762 33 1 0 -0.369368 1.031726 1.173158 34 1 0 -1.842809 0.403447 1.948683 35 1 0 -0.146164 -2.103356 -1.697939 36 1 0 -1.793761 -2.677191 -1.363959 37 1 0 -0.405025 -3.482875 -0.612469 38 1 0 -1.058664 1.234920 -1.317606 39 1 0 -2.798053 0.078630 -2.523535 40 1 0 -5.985818 -1.448918 0.941732 41 1 0 -5.195619 -0.296170 -3.123576 42 1 0 -3.545606 2.261309 2.298596 43 1 0 3.084233 -1.338163 3.204190 44 1 0 -2.700292 4.504338 -1.108305 45 1 0 5.100830 -0.914109 2.289247 46 1 0 3.102707 -0.136382 -1.433669 47 1 0 7.236277 -0.220395 1.300788 48 1 0 5.259430 0.559952 -2.442460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063952 3.606525 6.180725 2.932412 0.000000 6 N 2.560063 5.330487 8.709491 3.119715 4.806280 7 N 5.921070 4.728922 6.523127 2.774725 1.349457 8 N 7.144561 4.951835 6.341176 4.780280 2.188015 9 N 9.346241 12.843660 15.778277 9.539580 11.090154 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090943 6.362329 2.389893 3.834728 12 C 3.661515 2.958339 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088316 6.376611 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252695 9.966286 4.387394 5.651922 19 C 6.530858 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945900 3.797042 6.067253 4.199744 1.341055 22 C 1.710911 6.002586 10.142561 5.127379 5.861581 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631323 11.124444 5.184321 6.609311 25 C 7.062642 5.355856 6.576088 4.014754 2.087749 26 C 4.699992 8.716148 12.426206 6.546973 7.726587 27 C 4.971359 8.063117 11.067898 4.911023 6.703206 28 C 6.074219 9.991934 13.530338 7.470703 8.748348 29 C 6.288585 9.425724 12.288787 6.081277 7.855535 30 C 6.761531 10.315654 13.472682 7.274621 8.810143 31 C 8.186045 11.705952 14.731981 8.500246 10.048507 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267977 3.890441 7.435181 2.589533 2.072515 34 H 3.397286 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946722 6.931621 2.527982 5.188052 36 H 4.785274 3.898742 5.440782 3.102747 5.164744 37 H 3.825526 4.595562 7.061006 3.845090 5.932526 38 H 5.197545 4.597214 6.382298 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934189 2.570191 2.607899 5.836986 5.203043 41 H 8.351362 5.192241 2.596606 4.754069 5.446154 42 H 5.850917 3.421825 6.093936 4.874068 2.130738 43 H 2.446363 6.812728 11.102064 6.171099 6.684081 44 H 7.997374 6.357251 7.067213 4.608913 3.128953 45 H 4.430973 8.685672 12.661447 7.039114 7.961244 46 H 4.901270 7.447918 10.147239 3.990675 6.059862 47 H 6.773856 10.846990 14.522297 8.507045 9.648095 48 H 7.112380 9.906885 12.410757 6.241850 8.171043 6 7 8 9 10 6 N 0.000000 7 N 5.087362 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698813 12.696936 0.000000 10 C 3.226932 2.969654 4.486858 10.377524 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428664 1.545785 13 C 4.666531 3.410018 4.383516 11.818152 1.533410 14 C 3.019469 5.376203 7.008328 10.088760 2.549673 15 C 1.298095 4.884293 6.487266 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918546 2.574774 17 C 5.492391 3.693144 4.701725 12.209581 2.546597 18 C 1.376308 5.984719 7.752668 6.861462 4.433726 19 C 6.846916 5.213874 5.196279 14.214284 3.864318 20 C 6.827354 4.717729 5.237477 13.562333 3.841697 21 C 6.052012 2.196928 1.323246 12.283090 3.593648 22 C 2.313833 6.462462 7.935163 7.769894 4.806104 23 C 7.389032 5.365671 5.447594 14.484111 4.329446 24 C 2.452421 6.704195 8.605406 5.392099 5.544177 25 C 6.396813 1.322826 1.352472 11.742106 4.116343 26 C 3.741539 7.872312 9.663273 4.830549 6.828236 27 C 2.828040 6.526469 8.607420 4.831675 5.610345 28 C 4.875570 8.735161 10.594103 3.509015 7.928370 29 C 4.212728 7.539394 9.636808 3.509858 6.902628 30 C 5.068657 8.590311 10.586136 2.591064 7.965385 31 C 6.463134 9.723932 11.726056 1.162565 9.283267 32 H 3.327852 4.960025 6.081280 10.933325 2.142473 33 H 2.963547 2.729713 4.163201 9.454107 2.159293 34 H 4.058845 3.300632 3.916767 11.109285 2.193480 35 H 2.788123 5.285239 7.158648 9.303923 2.827149 36 H 4.057269 5.498995 6.957695 11.052919 2.764282 37 H 3.253078 6.381034 7.968076 10.129842 3.498754 38 H 3.782602 1.922947 4.052168 9.714892 1.932041 39 H 5.264601 3.544455 4.943679 11.507188 2.708017 40 H 7.579327 6.049204 5.749361 15.054180 4.727129 41 H 7.569096 5.295115 5.825797 13.971488 4.711786 42 H 6.403033 3.226026 2.152159 12.889637 4.002482 43 H 3.357720 7.319626 8.675945 7.741085 5.824844 44 H 7.100259 2.102367 2.149253 11.905163 4.950400 45 H 4.105066 8.272082 9.904705 5.631901 7.116565 46 H 2.446785 5.796834 7.957596 5.651584 4.833235 47 H 5.842280 9.678034 11.460635 3.491130 8.905642 48 H 4.842190 7.688832 9.846621 3.492782 7.233057 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167009 21 C 4.894825 2.531136 3.606645 6.109613 5.429633 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176066 6.524920 24 C 4.937105 5.568915 7.040523 5.325687 3.581816 25 C 5.633712 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699165 8.332883 6.603226 4.727325 27 C 5.217130 5.830154 7.057424 5.365881 4.119318 28 C 7.357796 7.829682 9.436963 7.676768 5.974429 29 C 6.579120 7.097641 8.327147 6.637423 5.504344 30 C 7.539898 8.008547 9.439467 7.696289 6.304057 31 C 8.914088 9.331438 10.738663 9.001620 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742198 36 H 2.170719 4.235409 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758317 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626456 5.709689 3.426319 5.387836 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613512 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353307 6.867890 8.598615 6.913289 4.857710 46 H 4.563715 5.238307 6.214053 4.601258 3.711203 47 H 8.297502 8.728344 10.419857 8.653548 6.871319 48 H 7.042620 7.535545 8.578696 6.964321 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286967 6.822388 4.495999 4.968149 22 C 6.654567 7.289051 1.372883 8.007196 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792709 1.469597 9.263346 9.160903 25 C 4.872963 4.317714 7.249483 5.538848 5.043201 26 C 9.123306 9.148832 2.509596 10.488303 10.514159 27 C 8.115589 7.575784 2.480454 9.415100 8.945819 28 C 10.319262 10.143263 3.778282 11.676400 11.521168 29 C 9.436325 8.743956 3.759877 10.718585 10.103317 30 C 10.464983 9.967247 4.270427 11.786436 11.340178 31 C 11.810363 11.184773 5.698906 13.117170 12.547707 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125678 4.780399 4.168582 5.119715 35 H 4.551926 3.838215 4.086937 5.570423 4.988461 36 H 3.353742 2.998930 5.341285 4.134715 3.840106 37 H 4.532377 4.627626 4.294389 5.493420 5.571662 38 H 4.015975 2.897299 4.925026 5.070324 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152477 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668797 4.780930 7.095494 4.354112 5.341678 43 H 7.573031 8.328272 2.219346 8.915065 9.581339 44 H 5.759225 4.866044 7.954521 6.319972 5.496433 45 H 9.244692 9.539173 2.743427 10.612923 10.879288 46 H 7.354750 6.617992 2.667358 8.608579 7.975678 47 H 11.249579 11.172448 4.654133 12.615855 12.549393 48 H 9.777712 8.828050 4.627650 11.004638 10.153446 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037199 8.844633 0.000000 24 C 7.818874 2.537353 9.797079 0.000000 25 C 2.088739 7.657315 5.589389 7.946445 0.000000 26 C 8.862983 3.025483 11.097322 1.402697 9.064264 27 C 7.984642 3.773952 9.757038 1.402233 7.758600 28 C 9.902653 4.408293 12.201458 2.424119 9.891052 29 C 9.122002 4.955584 10.990909 2.424829 8.704902 30 C 10.024483 5.215433 12.158395 2.801035 9.731434 31 C 11.251983 6.620269 13.428512 4.229534 10.809413 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816512 6.126076 4.650512 3.870170 34 H 2.644789 4.594473 5.109626 6.045814 4.134127 35 H 6.391991 4.863344 5.725937 4.887792 6.513148 36 H 6.129252 5.779494 4.314442 6.389365 6.559636 37 H 6.991320 4.636313 5.930452 5.351454 7.578925 38 H 3.677035 5.657200 5.118489 5.617433 3.140621 39 H 4.676564 7.271159 3.372597 7.414517 4.264840 40 H 5.005813 8.508710 2.162030 9.979217 6.286147 41 H 5.754879 9.427749 2.144408 9.833101 5.510599 42 H 1.081211 6.934990 5.133608 8.207317 3.148502 43 H 7.603481 1.080668 9.816032 2.946977 8.462062 44 H 3.134424 8.477099 6.176309 8.510963 1.081432 45 H 9.013522 2.728765 11.340503 2.164407 9.441482 46 H 7.379927 4.037999 8.852398 2.146097 7.047722 47 H 10.755533 5.068601 13.191478 3.407417 10.804189 48 H 9.450234 5.897565 11.144742 3.408387 8.807395 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137923 8.072444 7.516554 8.388427 33 H 5.725546 4.966943 6.829008 6.204643 7.040104 34 H 7.068917 6.511056 8.290289 7.818730 8.626454 35 H 6.226403 4.672853 7.165438 5.859244 7.012558 36 H 7.684390 6.353370 8.742031 7.592897 8.706712 37 H 6.512732 5.538087 7.608093 6.788572 7.732878 38 H 6.938094 5.278478 7.794427 6.355080 7.544662 39 H 8.800236 7.018354 9.686726 8.094058 9.376964 40 H 11.145384 10.239266 12.382393 11.570174 12.582158 41 H 11.211815 9.487208 12.145810 10.566704 11.856789 42 H 9.183123 8.533658 10.303120 9.726911 10.555349 43 H 2.918086 4.319902 4.253430 5.319738 5.296384 44 H 9.627935 8.173406 10.343202 8.998680 10.058141 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148060 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357881 3.258344 0.000000 34 H 9.988484 2.601623 1.779663 0.000000 35 H 8.253819 3.058795 4.256965 4.739253 0.000000 36 H 9.985153 2.498108 4.714013 4.523973 1.776346 37 H 9.041040 2.475312 4.855034 4.871368 1.774353 38 H 8.712683 4.031751 2.592359 3.460473 3.481579 39 H 10.525756 4.311677 4.524648 4.584619 3.532024 40 H 13.939631 4.492691 6.144238 4.648626 6.441871 41 H 13.001243 5.798417 6.596812 6.120344 5.549357 42 H 11.829078 4.890920 3.587056 2.544329 6.824866 43 H 6.630526 5.144577 4.654979 5.374500 5.920461 44 H 11.039471 6.955053 4.764170 5.186305 7.108647 45 H 4.580028 6.837082 5.912275 7.075738 6.696484 46 H 4.596278 5.570202 4.496146 6.015800 3.807097 47 H 2.674027 8.950322 7.709081 9.123527 8.187694 48 H 2.674470 8.045963 6.706612 8.351553 6.071900 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814774 0.000000 39 H 3.154009 4.697136 2.411793 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509785 6.277782 4.766567 2.499769 4.298834 42 H 6.393126 7.164719 4.507247 5.345640 4.643437 43 H 6.815850 5.598357 6.650639 8.331593 9.348626 44 H 7.243032 8.325244 3.664403 4.647507 7.102013 45 H 7.999360 6.732975 7.454333 9.302729 11.181037 46 H 5.516880 4.917069 4.383029 6.004416 9.485070 47 H 9.730278 8.526067 8.819295 10.742563 13.283899 48 H 7.835162 7.195788 6.452844 8.072254 11.914022 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598096 0.000000 44 H 5.773461 4.165658 9.284028 0.000000 45 H 11.648922 9.211093 2.254685 10.087638 0.000000 46 H 8.470155 7.992420 4.791071 7.437536 4.296215 47 H 13.195938 11.108711 4.702319 11.263314 2.453247 48 H 10.512132 10.144008 6.341844 8.983058 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500466938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2416 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002942 -0.000002023 2 9 0.000000436 -0.000002128 -0.000000350 3 9 -0.000000257 0.000001395 0.000000450 4 8 -0.000000294 0.000001370 0.000000609 5 7 0.000000113 -0.000000958 0.000002920 6 7 0.000000085 -0.000000242 -0.000001439 7 7 -0.000000149 0.000000377 0.000003587 8 7 0.000000082 -0.000001002 0.000005144 9 7 -0.000000369 0.000002183 -0.000000809 10 6 0.000000010 0.000000081 0.000000194 11 6 0.000000117 -0.000000360 -0.000001474 12 6 0.000000214 -0.000001255 0.000001338 13 6 -0.000000070 0.000000437 0.000000265 14 6 -0.000000123 0.000001006 -0.000002599 15 6 0.000000246 -0.000001006 -0.000001576 16 6 0.000000094 -0.000000695 0.000000016 17 6 -0.000000414 0.000001888 0.000000580 18 6 0.000000254 -0.000001152 -0.000001603 19 6 0.000000085 -0.000000393 0.000000030 20 6 -0.000000475 0.000002228 0.000000688 21 6 0.000000179 -0.000001629 0.000003829 22 6 0.000000576 -0.000002655 -0.000001924 23 6 -0.000000238 0.000001082 0.000000366 24 6 0.000000136 -0.000000457 -0.000001450 25 6 -0.000000249 0.000000309 0.000005034 26 6 0.000000353 -0.000001280 -0.000001728 27 6 -0.000000161 0.000001082 -0.000001035 28 6 0.000000182 -0.000000585 -0.000001666 29 6 -0.000000230 0.000001747 -0.000000757 30 6 -0.000000084 0.000000931 -0.000001143 31 6 -0.000000502 0.000001534 -0.000000831 32 1 0.000000301 -0.000001248 -0.000001847 33 1 0.000000249 -0.000001379 0.000001361 34 1 0.000000427 -0.000002316 0.000000982 35 1 -0.000000316 0.000001914 -0.000002268 36 1 -0.000000225 0.000001477 -0.000002553 37 1 -0.000000028 0.000000666 -0.000003785 38 1 -0.000000351 0.000001453 0.000001766 39 1 -0.000000565 0.000002773 0.000000822 40 1 0.000000263 -0.000001292 -0.000000200 41 1 -0.000000697 0.000003376 0.000000947 42 1 0.000000458 -0.000002765 0.000003483 43 1 0.000000779 -0.000003585 -0.000002128 44 1 -0.000000390 0.000001136 0.000005872 45 1 0.000000545 -0.000002473 -0.000002094 46 1 -0.000000329 0.000001706 -0.000000760 47 1 0.000000280 -0.000001273 -0.000001798 48 1 -0.000000584 0.000002923 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005872 RMS 0.000001598 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 0.000000021 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 47 DE= 1.32D-11 DEPred=-1.45D-12 R=-9.12D+00 Trust test=-9.12D+00 RLast= 9.40D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00067 0.00178 0.00240 0.00368 0.00509 Eigenvalues --- 0.00567 0.00990 0.01257 0.01464 0.01516 Eigenvalues --- 0.01806 0.01897 0.01977 0.02069 0.02074 Eigenvalues --- 0.02135 0.02144 0.02165 0.02175 0.02185 Eigenvalues --- 0.02189 0.02206 0.02212 0.02229 0.02240 Eigenvalues --- 0.02250 0.02269 0.02277 0.02297 0.02480 Eigenvalues --- 0.02514 0.02525 0.02922 0.03888 0.04187 Eigenvalues --- 0.04840 0.04950 0.05517 0.05613 0.05695 Eigenvalues --- 0.05858 0.05930 0.06536 0.06738 0.07012 Eigenvalues --- 0.07267 0.08182 0.08620 0.09399 0.12340 Eigenvalues --- 0.14424 0.15015 0.15879 0.15965 0.15999 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16023 Eigenvalues --- 0.16042 0.16071 0.16117 0.16990 0.17382 Eigenvalues --- 0.17842 0.18869 0.20047 0.21991 0.22222 Eigenvalues --- 0.22694 0.22809 0.23451 0.23898 0.24194 Eigenvalues --- 0.24279 0.24639 0.24842 0.24960 0.25005 Eigenvalues --- 0.25165 0.25627 0.25887 0.26588 0.27243 Eigenvalues --- 0.27891 0.28629 0.29346 0.30320 0.31111 Eigenvalues --- 0.32458 0.32932 0.33956 0.34454 0.34518 Eigenvalues --- 0.34534 0.34628 0.34806 0.35068 0.35399 Eigenvalues --- 0.35412 0.35421 0.35474 0.35516 0.35551 Eigenvalues --- 0.35596 0.35642 0.35744 0.35952 0.36042 Eigenvalues --- 0.36436 0.41354 0.42003 0.42457 0.42741 Eigenvalues --- 0.43002 0.44464 0.45289 0.45641 0.46376 Eigenvalues --- 0.46760 0.47259 0.47578 0.47657 0.48005 Eigenvalues --- 0.48905 0.49100 0.49550 0.50130 0.52506 Eigenvalues --- 0.53429 0.54572 0.56465 0.57137 0.61536 Eigenvalues --- 0.64827 0.67572 1.26662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.38637712D-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= 6.68673836D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 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0.01068 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 0.00000 0.00000 0.00001 0.00001 3.13330 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000033 0.000004 NO Predicted change in Energy=-4.583955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702337 2.570468 2 9 0 -3.564998 -1.114175 1.737625 3 9 0 -6.999096 -1.095562 -1.435150 4 8 0 -0.862145 0.280414 -1.255496 5 7 0 -2.126951 2.034444 0.725082 6 7 0 1.548480 -1.023541 0.234882 7 7 0 -1.823596 2.734435 -0.388032 8 7 0 -3.505507 3.733555 0.729334 9 7 0 8.645256 0.941866 -1.674428 10 6 0 -1.552605 -0.212117 -0.136554 11 6 0 -0.885704 -1.564378 0.263640 12 6 0 -1.427512 0.802197 1.023173 13 6 0 -3.028601 -0.454410 -0.474305 14 6 0 -0.803190 -2.516044 -0.930993 15 6 0 0.477801 -1.384747 0.873808 16 6 0 -3.962325 -0.889772 0.466348 17 6 0 -3.505768 -0.248694 -1.770254 18 6 0 2.649116 -0.969160 1.059424 19 6 0 -5.297604 -1.112383 0.175621 20 6 0 -4.837412 -0.458848 -2.113371 21 6 0 -3.131514 2.640538 1.374644 22 6 0 2.401409 -1.305537 2.367208 23 6 0 -5.712467 -0.887613 -1.128199 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680142 3.741452 -0.342063 26 6 0 5.121810 -0.587493 1.254836 27 6 0 4.012597 -0.151061 -0.844332 28 6 0 6.331137 -0.200174 0.703341 29 6 0 5.217105 0.237906 -1.407375 30 6 0 6.385650 0.216265 -0.634574 31 6 0 7.631339 0.616208 -1.208083 32 1 0 -1.529124 -2.009811 1.028750 33 1 0 -0.369370 1.031722 1.173165 34 1 0 -1.842810 0.403437 1.948686 35 1 0 -0.146161 -2.103342 -1.697950 36 1 0 -1.793758 -2.677180 -1.363976 37 1 0 -0.405023 -3.482869 -0.612489 38 1 0 -1.058668 1.234930 -1.317599 39 1 0 -2.798055 0.078646 -2.523533 40 1 0 -5.985817 -1.448925 0.941725 41 1 0 -5.195621 -0.296152 -3.123576 42 1 0 -3.545605 2.261297 2.298614 43 1 0 3.084231 -1.338172 3.204186 44 1 0 -2.700301 4.504346 -1.108276 45 1 0 5.100811 -0.913996 2.289281 46 1 0 3.102729 -0.136487 -1.433704 47 1 0 7.236259 -0.220293 1.300820 48 1 0 5.259455 0.559837 -2.442496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063947 3.606525 6.180723 2.932413 0.000000 6 N 2.560063 5.330488 8.709493 3.119718 4.806284 7 N 5.921067 4.728921 6.523123 2.774725 1.349457 8 N 7.144556 4.951835 6.341177 4.780281 2.188015 9 N 9.346242 12.843664 15.778280 9.539585 11.090167 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661510 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250052 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252695 9.966287 4.387395 5.651923 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133426 4.649723 21 C 5.945894 3.797043 6.067255 4.199745 1.341055 22 C 1.710911 6.002583 10.142560 5.127378 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124446 5.184324 6.609315 25 C 7.062638 5.355856 6.576087 4.014755 2.087749 26 C 4.699993 8.716141 12.426203 6.546965 7.726560 27 C 4.971360 8.063128 11.067906 4.911042 6.703248 28 C 6.074220 9.991928 13.530336 7.470697 8.748328 29 C 6.288586 9.425734 12.288795 6.081295 7.855576 30 C 6.761532 10.315657 13.472685 7.274626 8.810154 31 C 8.186046 11.705955 14.731984 8.500251 10.048519 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267972 3.890440 7.435181 2.589533 2.072515 34 H 3.397281 2.305130 6.347017 3.353151 2.058671 35 H 4.379794 4.946723 6.931624 2.527982 5.188053 36 H 4.785276 3.898743 5.440783 3.102746 5.164743 37 H 3.825529 4.595561 7.061006 3.845090 5.932527 38 H 5.197543 4.597214 6.382296 0.976513 2.439877 39 H 6.458069 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570191 2.607899 5.836987 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850910 3.421827 6.093940 4.874070 2.130738 43 H 2.446362 6.812725 11.102062 6.171099 6.684079 44 H 7.997370 6.357250 7.067210 4.608914 3.128953 45 H 4.430974 8.685657 12.661442 7.039098 7.961191 46 H 4.901272 7.447938 10.147251 3.990713 6.059938 47 H 6.773856 10.846980 14.522292 8.507033 9.648058 48 H 7.112382 9.906901 12.410768 6.241877 8.171108 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958249 2.252903 0.000000 9 N 7.607399 10.698831 12.696953 0.000000 10 C 3.226934 2.969654 4.486860 10.377528 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579281 2.425268 3.605171 10.428673 1.545785 13 C 4.666533 3.410016 4.383518 11.818156 1.533410 14 C 3.019468 5.376203 7.008329 10.088755 2.549673 15 C 1.298094 4.884294 6.487266 8.866451 2.553124 16 C 5.517286 4.294066 4.653278 12.918549 2.574774 17 C 5.492393 3.693142 4.701728 12.209586 2.546597 18 C 1.376308 5.984721 7.752668 6.861463 4.433727 19 C 6.846917 5.213871 5.196280 14.214287 3.864318 20 C 6.827356 4.717726 5.237479 13.562337 3.841697 21 C 6.052015 2.196928 1.323246 12.283104 3.593649 22 C 2.313833 6.462460 7.935158 7.769895 4.806102 23 C 7.389034 5.365668 5.447595 14.484114 4.329446 24 C 2.452421 6.704201 8.605410 5.392099 5.544179 25 C 6.396818 1.322826 1.352472 11.742126 4.116343 26 C 3.741541 7.872286 9.663239 4.830548 6.828228 27 C 2.828038 6.526519 8.607470 4.831674 5.610361 28 C 4.875571 8.735141 10.594076 3.509015 7.928364 29 C 4.212726 7.539442 9.636858 3.509857 6.902642 30 C 5.068657 8.590325 10.586149 2.591064 7.965389 31 C 6.463134 9.723948 11.726072 1.162565 9.283271 32 H 3.327852 4.960025 6.081281 10.933324 2.142473 33 H 2.963550 2.729714 4.163200 9.454118 2.159293 34 H 4.058847 3.300632 3.916767 11.109293 2.193480 35 H 2.788122 5.285240 7.158651 9.303916 2.827150 36 H 4.057268 5.498993 6.957696 11.052913 2.764282 37 H 3.253076 6.381034 7.968077 10.129834 3.498754 38 H 3.782606 1.922947 4.052170 9.714903 1.932041 39 H 5.264603 3.544453 4.943682 11.507193 2.708017 40 H 7.579328 6.049202 5.749361 15.054183 4.727129 41 H 7.569098 5.295112 5.825799 13.971492 4.711786 42 H 6.403035 3.226026 2.152159 12.889649 4.002483 43 H 3.357720 7.319626 8.675940 7.741088 5.824843 44 H 7.100264 2.102367 2.149252 11.905185 4.950400 45 H 4.105071 8.272029 9.904639 5.631900 7.116548 46 H 2.446780 5.796922 7.957684 5.651584 4.833265 47 H 5.842282 9.677996 11.460586 3.491130 8.905630 48 H 4.842187 7.688908 9.846702 3.492781 7.233079 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894826 2.531137 3.606648 6.109615 5.429633 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568918 7.040525 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142383 26 C 6.166604 6.699144 8.332877 6.603241 4.727327 27 C 5.217128 5.830186 7.057437 5.365861 4.119316 28 C 7.357798 7.829667 9.436959 7.676779 5.974430 29 C 6.579118 7.097670 8.327159 6.637404 5.504343 30 C 7.539898 8.008554 9.439471 7.696285 6.304057 31 C 8.914087 9.331446 10.738667 9.001615 7.714350 32 H 1.094437 2.813849 2.631896 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408842 2.728672 3.779489 3.745091 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084485 2.870895 3.915538 6.385467 5.613511 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353313 6.867849 8.598603 6.913317 4.857715 46 H 4.563710 5.238364 6.214075 4.601219 3.711200 47 H 8.297505 8.728317 10.419848 8.653566 6.871321 48 H 7.042616 7.535591 8.578714 6.964291 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738762 4.286970 6.822387 4.496001 4.968152 22 C 6.654565 7.289050 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792711 1.469597 9.263347 9.160905 25 C 4.872963 4.317714 7.249484 5.538847 5.043200 26 C 9.123300 9.148828 2.509596 10.488299 10.514156 27 C 8.115600 7.575795 2.480455 9.415110 8.945829 28 C 10.319258 10.143260 3.778283 11.676397 11.521166 29 C 9.436335 8.743967 3.759877 10.718594 10.103326 30 C 10.464986 9.967251 4.270427 11.786439 11.340182 31 C 11.810366 11.184777 5.698906 13.117173 12.547711 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135342 4.487780 3.623220 5.466239 5.743389 34 H 2.891722 4.125678 4.780398 4.168581 5.119715 35 H 4.551928 3.838216 4.086937 5.570425 4.988463 36 H 3.353743 2.998930 5.341285 4.134717 3.840106 37 H 4.532377 4.627626 4.294390 5.493421 5.571662 38 H 4.015974 2.897298 4.925029 5.070322 4.216757 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668800 4.780934 7.095492 4.354115 5.341682 43 H 7.573029 8.328271 2.219346 8.915063 9.581338 44 H 5.759224 4.866043 7.954523 6.319970 5.496431 45 H 9.244680 9.539164 2.743429 10.612914 10.879282 46 H 7.354769 6.618012 2.667357 8.608594 7.975694 47 H 11.249570 11.172441 4.654134 12.615848 12.549388 48 H 9.777728 8.828066 4.627650 11.004651 10.153460 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037201 8.844632 0.000000 24 C 7.818877 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589387 7.946450 0.000000 26 C 8.862951 3.025482 11.097319 1.402697 9.064233 27 C 7.984686 3.773954 9.757047 1.402233 7.758653 28 C 9.902629 4.408293 12.201455 2.424119 9.891028 29 C 9.122045 4.955586 10.990918 2.424830 8.704955 30 C 10.024493 5.215434 12.158398 2.801036 9.731448 31 C 11.251996 6.620271 13.428515 4.229534 10.809430 32 H 4.930826 4.211479 4.838607 5.685552 6.023371 33 H 3.202862 3.816508 6.126076 4.650515 3.870171 34 H 2.644789 4.594469 5.109625 6.045816 4.134127 35 H 6.391993 4.863345 5.725939 4.887791 6.513150 36 H 6.129254 5.779495 4.314443 6.389365 6.559635 37 H 6.991321 4.636316 5.930453 5.351453 7.578926 38 H 3.677037 5.657199 5.118487 5.617438 3.140622 39 H 4.676566 7.271158 3.372597 7.414519 4.264841 40 H 5.005814 8.508709 2.162030 9.979218 6.286145 41 H 5.754882 9.427748 2.144408 9.833104 5.510598 42 H 1.081211 6.934983 5.133612 8.207318 3.148501 43 H 7.603476 1.080668 9.816030 2.946978 8.462060 44 H 3.134424 8.477097 6.176307 8.510969 1.081432 45 H 9.013460 2.728764 11.340496 2.164408 9.441419 46 H 7.380005 4.038002 8.852412 2.146097 7.047815 47 H 10.755489 5.068601 13.191473 3.407417 10.804143 48 H 9.450303 5.897567 11.144755 3.408387 8.807479 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137919 8.072446 7.516550 8.388426 33 H 5.725521 4.966981 6.828990 6.204678 7.040112 34 H 7.068897 6.511084 8.290274 7.818756 8.626460 35 H 6.226417 4.672830 7.165448 5.859223 7.012553 36 H 7.684403 6.353351 8.742041 7.592879 8.706708 37 H 6.512756 5.538056 7.608111 6.788544 7.732872 38 H 6.938080 5.278511 7.794417 6.355111 7.544671 39 H 8.800232 7.018366 9.686723 8.094069 9.376969 40 H 11.145380 10.239274 12.382389 11.570183 12.582161 41 H 11.211813 9.487217 12.145809 10.566713 11.856793 42 H 9.183091 8.533698 10.303096 9.726950 10.555358 43 H 2.918084 4.319906 4.253430 5.319743 5.296387 44 H 9.627904 8.173461 10.343178 8.998737 10.058157 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357891 3.258344 0.000000 34 H 9.988492 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256966 4.739253 0.000000 36 H 9.985147 2.498109 4.714013 4.523973 1.776346 37 H 9.041033 2.475312 4.855035 4.871368 1.774353 38 H 8.712694 4.031751 2.592360 3.460473 3.481580 39 H 10.525761 4.311676 4.524648 4.584619 3.532025 40 H 13.939634 4.492692 6.144237 4.648626 6.441873 41 H 13.001247 5.798417 6.596812 6.120344 5.549360 42 H 11.829088 4.890922 3.587055 2.544328 6.824869 43 H 6.630529 5.144576 4.654976 5.374497 5.920461 44 H 11.039491 6.955053 4.764171 5.186305 7.108649 45 H 4.580027 6.837089 5.912226 7.075699 6.696512 46 H 4.596277 5.570195 4.496215 6.015849 3.807050 47 H 2.674027 8.950326 7.709049 9.123501 8.187712 48 H 2.674470 8.045958 6.706664 8.351593 6.071866 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814775 0.000000 39 H 3.154007 4.697135 2.411791 0.000000 40 H 4.939455 6.139851 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766565 2.499770 4.298833 42 H 6.393128 7.164721 4.507248 5.345644 4.643440 43 H 6.815851 5.598359 6.650639 8.331592 9.348624 44 H 7.243032 8.325245 3.664404 4.647507 7.102011 45 H 7.999387 6.733022 7.454304 9.302720 11.181028 46 H 5.516844 4.917010 4.383091 6.004437 9.485084 47 H 9.730295 8.526098 8.819275 10.742556 13.283892 48 H 7.835132 7.195742 6.452892 8.072272 11.914034 41 42 43 44 45 41 H 0.000000 42 H 6.217978 0.000000 43 H 10.472933 7.598090 0.000000 44 H 5.773459 4.165658 9.284026 0.000000 45 H 11.648917 9.211031 2.254678 10.087575 0.000000 46 H 8.470170 7.992491 4.791076 7.437633 4.296215 47 H 13.195934 11.108667 4.702318 11.263267 2.453246 48 H 10.512145 10.144071 6.341849 8.983151 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497579666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3355 2823. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2419 908. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000002796 -0.000001963 2 9 0.000000457 -0.000002131 -0.000000328 3 9 -0.000000274 0.000001393 0.000000440 4 8 -0.000000312 0.000001376 0.000000624 5 7 0.000000113 -0.000000957 0.000002991 6 7 0.000000059 -0.000000168 -0.000001418 7 7 -0.000000104 0.000000492 0.000003584 8 7 0.000000224 -0.000000957 0.000005209 9 7 -0.000000397 0.000002166 -0.000000779 10 6 -0.000000014 0.000000061 0.000000205 11 6 0.000000140 -0.000000357 -0.000001491 12 6 0.000000229 -0.000001323 0.000001341 13 6 -0.000000016 0.000000429 0.000000363 14 6 -0.000000141 0.000001049 -0.000002550 15 6 0.000000258 -0.000001114 -0.000001654 16 6 0.000000095 -0.000000689 -0.000000060 17 6 -0.000000443 0.000001885 0.000000543 18 6 0.000000287 -0.000001107 -0.000001621 19 6 0.000000021 -0.000000390 -0.000000042 20 6 -0.000000480 0.000002226 0.000000695 21 6 0.000000055 -0.000001676 0.000003821 22 6 0.000000584 -0.000002755 -0.000001962 23 6 -0.000000185 0.000001071 0.000000438 24 6 0.000000096 -0.000000453 -0.000001462 25 6 -0.000000328 0.000000227 0.000004890 26 6 0.000000312 -0.000001314 -0.000001720 27 6 -0.000000190 0.000001075 -0.000000932 28 6 0.000000216 -0.000000604 -0.000001631 29 6 -0.000000326 0.000001776 -0.000000848 30 6 -0.000000169 0.000000873 -0.000001022 31 6 -0.000000274 0.000001627 -0.000000975 32 1 0.000000268 -0.000001247 -0.000001853 33 1 0.000000242 -0.000001364 0.000001354 34 1 0.000000435 -0.000002304 0.000000991 35 1 -0.000000312 0.000001905 -0.000002284 36 1 -0.000000231 0.000001465 -0.000002567 37 1 -0.000000017 0.000000659 -0.000003789 38 1 -0.000000323 0.000001454 0.000001763 39 1 -0.000000583 0.000002770 0.000000815 40 1 0.000000276 -0.000001287 -0.000000200 41 1 -0.000000682 0.000003377 0.000000953 42 1 0.000000474 -0.000002795 0.000003488 43 1 0.000000776 -0.000003607 -0.000002117 44 1 -0.000000382 0.000001144 0.000005867 45 1 0.000000541 -0.000002482 -0.000002101 46 1 -0.000000330 0.000001724 -0.000000768 47 1 0.000000289 -0.000001285 -0.000001801 48 1 -0.000000573 0.000002939 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000025 Search for a local minimum. Step number 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 21 22 48 DE= -1.82D-12 DEPred=-4.58D-12 R= 3.97D-01 Trust test= 3.97D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00065 0.00216 0.00261 0.00365 0.00510 Eigenvalues --- 0.00566 0.00991 0.01253 0.01463 0.01517 Eigenvalues --- 0.01805 0.01903 0.01979 0.02069 0.02074 Eigenvalues --- 0.02136 0.02144 0.02165 0.02175 0.02186 Eigenvalues --- 0.02190 0.02207 0.02212 0.02230 0.02240 Eigenvalues --- 0.02250 0.02269 0.02277 0.02296 0.02479 Eigenvalues --- 0.02513 0.02524 0.02921 0.03889 0.04282 Eigenvalues --- 0.04853 0.04952 0.05517 0.05612 0.05693 Eigenvalues --- 0.05866 0.05937 0.06539 0.06737 0.07003 Eigenvalues --- 0.07300 0.08192 0.08597 0.09392 0.12343 Eigenvalues --- 0.14359 0.15033 0.15878 0.15964 0.15999 Eigenvalues --- 0.16003 0.16004 0.16006 0.16008 0.16040 Eigenvalues --- 0.16049 0.16069 0.16116 0.16957 0.17389 Eigenvalues --- 0.17851 0.18859 0.20111 0.21959 0.22182 Eigenvalues --- 0.22649 0.22788 0.23437 0.23908 0.24154 Eigenvalues --- 0.24261 0.24662 0.24863 0.24966 0.25004 Eigenvalues --- 0.25171 0.25631 0.25872 0.26574 0.27214 Eigenvalues --- 0.27901 0.28632 0.29349 0.30255 0.31089 Eigenvalues --- 0.32487 0.32934 0.33781 0.34453 0.34502 Eigenvalues --- 0.34533 0.34628 0.34797 0.35052 0.35398 Eigenvalues --- 0.35411 0.35426 0.35471 0.35474 0.35550 Eigenvalues --- 0.35597 0.35631 0.35727 0.35939 0.36039 Eigenvalues --- 0.36368 0.41290 0.41942 0.42464 0.42715 Eigenvalues --- 0.42975 0.44346 0.45259 0.45643 0.46347 Eigenvalues --- 0.46756 0.47202 0.47569 0.47655 0.47999 Eigenvalues --- 0.48865 0.49093 0.49525 0.50128 0.52444 Eigenvalues --- 0.53438 0.54537 0.56492 0.57140 0.61413 Eigenvalues --- 0.64846 0.67588 1.26710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.31779853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.49336239D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 0.00000 0.00000 -0.00001 -0.00001 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 -0.72786 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 -0.00000 -0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-9.979574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749608 -1.702322 2.570480 2 9 0 -3.564998 -1.114164 1.737631 3 9 0 -6.999095 -1.095573 -1.435146 4 8 0 -0.862143 0.280403 -1.255497 5 7 0 -2.126950 2.034448 0.725066 6 7 0 1.548480 -1.023540 0.234890 7 7 0 -1.823589 2.734432 -0.388052 8 7 0 -3.505508 3.733557 0.729298 9 7 0 8.645251 0.941880 -1.674426 10 6 0 -1.552604 -0.212119 -0.136553 11 6 0 -0.885704 -1.564378 0.263652 12 6 0 -1.427512 0.802204 1.023168 13 6 0 -3.028600 -0.454414 -0.474302 14 6 0 -0.803192 -2.516052 -0.930974 15 6 0 0.477801 -1.384742 0.873818 16 6 0 -3.962325 -0.889770 0.466353 17 6 0 -3.505766 -0.248707 -1.770253 18 6 0 2.649116 -0.969158 1.059429 19 6 0 -5.297604 -1.112383 0.175627 20 6 0 -4.837410 -0.458864 -2.113369 21 6 0 -3.131518 2.640545 1.374617 22 6 0 2.401412 -1.305529 2.367215 23 6 0 -5.712465 -0.887622 -1.128195 24 6 0 3.944253 -0.567406 0.492922 25 6 0 -2.680138 3.741448 -0.342095 26 6 0 5.121825 -0.587573 1.254813 27 6 0 4.012580 -0.150980 -0.844305 28 6 0 6.331151 -0.200250 0.703318 29 6 0 5.217087 0.237991 -1.407348 30 6 0 6.385647 0.216273 -0.634572 31 6 0 7.631335 0.616220 -1.208081 32 1 0 -1.529124 -2.009804 1.028765 33 1 0 -0.369370 1.031730 1.173159 34 1 0 -1.842811 0.403451 1.948683 35 1 0 -0.146165 -2.103356 -1.697936 36 1 0 -1.793760 -2.677194 -1.363953 37 1 0 -0.405021 -3.482874 -0.612464 38 1 0 -1.058662 1.234919 -1.317605 39 1 0 -2.798053 0.078628 -2.523535 40 1 0 -5.985817 -1.448919 0.941733 41 1 0 -5.195618 -0.296174 -3.123576 42 1 0 -3.545614 2.261310 2.298588 43 1 0 3.084234 -1.338154 3.204193 44 1 0 -2.700293 4.504336 -1.108313 45 1 0 5.100838 -0.914147 2.289235 46 1 0 3.102701 -0.136346 -1.433658 47 1 0 7.236285 -0.220432 1.300777 48 1 0 5.259424 0.559987 -2.442449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743888 4.675455 0.000000 4 O 4.600765 4.267208 6.291881 0.000000 5 N 5.063950 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709491 3.119715 4.806282 7 N 5.921068 4.728924 6.523128 2.774725 1.349457 8 N 7.144560 4.951835 6.341171 4.780278 2.188015 9 N 9.346241 12.843661 15.778277 9.539580 11.090157 10 C 3.853428 2.894128 5.668430 1.404048 2.473727 11 C 2.831030 3.090942 6.362329 2.389893 3.834729 12 C 3.661513 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088315 6.376611 2.815840 5.020145 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252696 9.966286 4.387394 5.651925 19 C 6.530859 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133426 4.649722 21 C 5.945900 3.797041 6.067247 4.199742 1.341055 22 C 1.710911 6.002586 10.142561 5.127379 5.861583 23 C 7.490148 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124444 5.184321 6.609314 25 C 7.062640 5.355857 6.576087 4.014753 2.087749 26 C 4.699992 8.716152 12.426207 6.546977 7.726601 27 C 4.971359 8.063114 11.067897 4.911018 6.703197 28 C 6.074219 9.991937 13.530339 7.470706 8.748361 29 C 6.288585 9.425722 12.288786 6.081273 7.855528 30 C 6.761531 10.315655 13.472682 7.274621 8.810146 31 C 8.186045 11.705952 14.731981 8.500246 10.048510 32 H 2.768402 2.334405 6.068546 3.302691 4.099464 33 H 3.267975 3.890440 7.435181 2.589533 2.072515 34 H 3.397286 2.305130 6.347017 3.353151 2.058671 35 H 4.379796 4.946720 6.931618 2.527980 5.188050 36 H 4.785275 3.898739 5.440781 3.102750 5.164745 37 H 3.825528 4.595562 7.061007 3.845089 5.932526 38 H 5.197541 4.597215 6.382300 0.976513 2.439875 39 H 6.458070 4.490934 4.495786 2.323011 3.850846 40 H 6.934189 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446152 42 H 5.850917 3.421823 6.093928 4.874067 2.130738 43 H 2.446363 6.812728 11.102065 6.171098 6.684082 44 H 7.997371 6.357252 7.067212 4.608912 3.128953 45 H 4.430973 8.685677 12.661449 7.039120 7.961266 46 H 4.901270 7.447913 10.147236 3.990665 6.059842 47 H 6.773856 10.846995 14.522299 8.507050 9.648113 48 H 7.112380 9.906881 12.410754 6.241843 8.171029 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958247 2.252902 0.000000 9 N 7.607400 10.698814 12.696940 0.000000 10 C 3.226933 2.969655 4.486857 10.377525 0.000000 11 C 2.493709 4.447934 5.928601 10.043734 1.559976 12 C 3.579281 2.425268 3.605171 10.428666 1.545784 13 C 4.666531 3.410019 4.383514 11.818152 1.533410 14 C 3.019468 5.376203 7.008325 10.088760 2.549673 15 C 1.298094 4.884292 6.487266 8.866451 2.553124 16 C 5.517285 4.294070 4.653275 12.918546 2.574773 17 C 5.492391 3.693145 4.701721 12.209582 2.546597 18 C 1.376308 5.984720 7.752671 6.861462 4.433727 19 C 6.846916 5.213875 5.196277 14.214285 3.864318 20 C 6.827354 4.717730 5.237472 13.562334 3.841697 21 C 6.052015 2.196928 1.323246 12.283095 3.593647 22 C 2.313833 6.462462 7.935166 7.769893 4.806104 23 C 7.389032 5.365673 5.447590 14.484111 4.329446 24 C 2.452421 6.704197 8.605410 5.392099 5.544177 25 C 6.396814 1.322826 1.352472 11.742109 4.116342 26 C 3.741538 7.872325 9.663291 4.830548 6.828240 27 C 2.828041 6.526457 8.607409 4.831675 5.610341 28 C 4.875569 8.735172 10.594119 3.509015 7.928374 29 C 4.212729 7.539383 9.636798 3.509858 6.902625 30 C 5.068657 8.590312 10.586140 2.591064 7.965386 31 C 6.463134 9.723932 11.726060 1.162565 9.283267 32 H 3.327852 4.960026 6.081280 10.933325 2.142473 33 H 2.963550 2.729712 4.163201 9.454110 2.159293 34 H 4.058848 3.300632 3.916767 11.109288 2.193480 35 H 2.788124 5.285238 7.158644 9.303925 2.827148 36 H 4.057269 5.498997 6.957694 11.052920 2.764283 37 H 3.253075 6.381034 7.968075 10.129839 3.498754 38 H 3.782600 1.922946 4.052167 9.714891 1.932041 39 H 5.264601 3.544455 4.943674 11.507189 2.708018 40 H 7.579327 6.049206 5.749358 15.054180 4.727129 41 H 7.569096 5.295115 5.825791 13.971488 4.711786 42 H 6.403037 3.226026 2.152159 12.889644 4.002480 43 H 3.357720 7.319625 8.675947 7.741084 5.824844 44 H 7.100260 2.102367 2.149252 11.905165 4.950400 45 H 4.105064 8.272103 9.904733 5.631901 7.116571 46 H 2.446787 5.796809 7.957572 5.651584 4.833227 47 H 5.842279 9.678051 11.460660 3.491130 8.905647 48 H 4.842191 7.688813 9.846601 3.492782 7.233052 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818041 4.486172 17 C 3.568261 3.636860 1.396242 3.626176 4.914315 18 C 3.671853 4.444990 5.903707 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823826 20 C 4.742190 4.801620 2.440974 4.680277 6.167009 21 C 4.894824 2.531137 3.606642 6.109611 5.429634 22 C 3.911152 4.572708 6.187378 4.755303 2.436552 23 C 5.068812 5.083768 2.796136 5.176065 6.524920 24 C 4.937105 5.568918 7.040523 5.325686 3.581816 25 C 5.633712 3.474503 4.212382 6.559422 6.142382 26 C 6.166600 6.699176 8.332886 6.603220 4.727324 27 C 5.217131 5.830147 7.057421 5.365887 4.119318 28 C 7.357795 7.829691 9.436966 7.676763 5.974429 29 C 6.579121 7.097636 8.327145 6.637427 5.504345 30 C 7.539898 8.008550 9.439467 7.696288 6.304057 31 C 8.914088 9.331440 10.738664 9.001620 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578108 34 H 2.761835 1.089980 2.830704 4.230453 3.120611 35 H 2.164542 4.181929 3.539028 1.090978 2.742200 36 H 2.170719 4.235409 2.693893 1.093007 3.440646 37 H 2.163160 4.699220 4.009218 1.093039 2.718560 38 H 3.219682 2.408840 2.728674 3.779489 3.745088 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146287 5.084518 3.426270 5.612967 6.464293 41 H 5.626457 5.709688 3.426319 5.387836 7.025086 42 H 5.084483 2.870896 3.915530 6.385463 5.613513 43 H 4.945541 5.449207 7.188815 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274359 6.979282 45 H 6.353304 6.867907 8.598619 6.913278 4.857709 46 H 4.563717 5.238291 6.214047 4.601270 3.711204 47 H 8.297501 8.728358 10.419861 8.653540 6.871318 48 H 7.042621 7.535535 8.578692 6.964330 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738758 4.286962 6.822392 4.495995 4.968144 22 C 6.654568 7.289051 1.372883 8.007197 8.555292 23 C 2.367610 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792709 1.469596 9.263346 9.160903 25 C 4.872963 4.317711 7.249485 5.538848 5.043199 26 C 9.123309 9.148835 2.509595 10.488306 10.514160 27 C 8.115586 7.575781 2.480454 9.415099 8.945817 28 C 10.319265 10.143265 3.778282 11.676402 11.521170 29 C 9.436323 8.743954 3.759876 10.718583 10.103315 30 C 10.464983 9.967247 4.270427 11.786436 11.340178 31 C 11.810363 11.184773 5.698906 13.117171 12.547707 32 H 2.737015 3.852672 4.305993 3.966692 4.819043 33 H 4.135342 4.487780 3.623223 5.466239 5.743389 34 H 2.891722 4.125677 4.780402 4.168581 5.119714 35 H 4.551923 3.838211 4.086939 5.570420 4.988458 36 H 3.353740 2.998932 5.341285 4.134714 3.840106 37 H 4.532377 4.627627 4.294386 5.493422 5.571663 38 H 4.015977 2.897302 4.925025 5.070325 4.216762 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668792 4.780924 7.095500 4.354105 5.341671 43 H 7.573032 8.328272 2.219346 8.915066 9.581339 44 H 5.759226 4.866042 7.954523 6.319973 5.496431 45 H 9.244696 9.539176 2.743426 10.612927 10.879291 46 H 7.354745 6.617987 2.667358 8.608575 7.975674 47 H 11.249583 11.172451 4.654133 12.615859 12.549396 48 H 9.777708 8.828046 4.627650 11.004634 10.153443 21 22 23 24 25 21 C 0.000000 22 C 6.868047 0.000000 23 C 5.037193 8.844633 0.000000 24 C 7.818879 2.537353 9.797079 0.000000 25 C 2.088739 7.657316 5.589387 7.946448 0.000000 26 C 8.863000 3.025483 11.097324 1.402697 9.064279 27 C 7.984633 3.773951 9.757036 1.402233 7.758588 28 C 9.902669 4.408293 12.201459 2.424119 9.891066 29 C 9.121995 4.955583 10.990907 2.424829 8.704891 30 C 10.024488 5.215432 12.158395 2.801035 9.731436 31 C 11.251988 6.620269 13.428512 4.229534 10.809415 32 H 4.930825 4.211480 4.838607 5.685552 6.023371 33 H 3.202864 3.816514 6.126076 4.650516 3.870170 34 H 2.644789 4.594476 5.109625 6.045818 4.134127 35 H 6.391988 4.863346 5.725933 4.887793 6.513144 36 H 6.129251 5.779494 4.314441 6.389365 6.559636 37 H 6.991319 4.636312 5.930454 5.351450 7.578924 38 H 3.677034 5.657198 5.118491 5.617432 3.140619 39 H 4.676559 7.271159 3.372597 7.414517 4.264837 40 H 5.005809 8.508711 2.162030 9.979217 6.286147 41 H 5.754873 9.427749 2.144408 9.833101 5.510596 42 H 1.081211 6.934995 5.133600 8.207324 3.148502 43 H 7.603484 1.080668 9.816032 2.946977 8.462063 44 H 3.134424 8.477100 6.176309 8.510965 1.081432 45 H 9.013548 2.728766 11.340505 2.164407 9.441507 46 H 7.379907 4.037999 8.852394 2.146097 7.047696 47 H 10.755556 5.068602 13.191481 3.407417 10.804210 48 H 9.450219 5.897564 11.144739 3.408386 8.807373 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805069 6.137924 8.072443 7.516555 8.388427 33 H 5.725559 4.966936 6.829019 6.204638 7.040107 34 H 7.068928 6.511051 8.290298 7.818726 8.626457 35 H 6.226399 4.672860 7.165435 5.859251 7.012559 36 H 7.684385 6.353376 8.742027 7.592902 8.706713 37 H 6.512720 5.538093 7.608082 6.788577 7.732874 38 H 6.938099 5.278468 7.794432 6.355072 7.544660 39 H 8.800238 7.018351 9.686728 8.094055 9.376965 40 H 11.145386 10.239264 12.382395 11.570172 12.582158 41 H 11.211817 9.487206 12.145811 10.566702 11.856789 42 H 9.183142 8.533652 10.303137 9.726906 10.555356 43 H 2.918087 4.319901 4.253430 5.319737 5.296383 44 H 9.627951 8.173392 10.343216 8.998668 10.058142 45 H 1.084952 3.403792 2.130365 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357884 3.258344 0.000000 34 H 9.988487 2.601624 1.779663 0.000000 35 H 8.253821 3.058795 4.256966 4.739253 0.000000 36 H 9.985153 2.498107 4.714015 4.523973 1.776346 37 H 9.041037 2.475313 4.855035 4.871369 1.774353 38 H 8.712682 4.031752 2.592357 3.460472 3.481577 39 H 10.525757 4.311678 4.524648 4.584618 3.532021 40 H 13.939631 4.492691 6.144237 4.648625 6.441868 41 H 13.001242 5.798418 6.596812 6.120343 5.549354 42 H 11.829084 4.890920 3.587058 2.544329 6.824863 43 H 6.630525 5.144578 4.654979 5.374502 5.920463 44 H 11.039472 6.955054 4.764170 5.186305 7.108644 45 H 4.580029 6.837079 5.912296 7.075755 6.696476 46 H 4.596277 5.570204 4.496128 6.015788 3.807112 47 H 2.674027 8.950320 7.709097 9.123541 8.187689 48 H 2.674469 8.045965 6.706600 8.351545 6.071910 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980848 4.814774 0.000000 39 H 3.154012 4.697137 2.411796 0.000000 40 H 4.939451 6.139852 6.048508 4.950083 0.000000 41 H 4.509786 6.277784 4.766570 2.499769 4.298834 42 H 6.393122 7.164719 4.507245 5.345635 4.643430 43 H 6.815850 5.598357 6.650635 8.331593 9.348627 44 H 7.243033 8.325243 3.664402 4.647505 7.102014 45 H 7.999350 6.732956 7.454342 9.302733 11.181040 46 H 5.516892 4.917085 4.383010 6.004410 9.485066 47 H 9.730271 8.526052 8.819303 10.742566 13.283902 48 H 7.835171 7.195798 6.452830 8.072250 11.914018 41 42 43 44 45 41 H 0.000000 42 H 6.217965 0.000000 43 H 10.472934 7.598102 0.000000 44 H 5.773459 4.165658 9.284027 0.000000 45 H 11.648924 9.211121 2.254688 10.087663 0.000000 46 H 8.470151 7.992403 4.791069 7.437508 4.296215 47 H 13.195940 11.108736 4.702320 11.263336 2.453247 48 H 10.512129 10.143995 6.341842 8.983035 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501442833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2317 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2813 2587. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000003123 -0.000001949 2 9 0.000000382 -0.000002130 -0.000000417 3 9 -0.000000229 0.000001386 0.000000467 4 8 -0.000000281 0.000001361 0.000000614 5 7 0.000000094 -0.000001096 0.000003111 6 7 0.000000176 -0.000000235 -0.000001492 7 7 -0.000000114 0.000000212 0.000003476 8 7 -0.000000086 -0.000001148 0.000005234 9 7 -0.000000429 0.000002183 -0.000000819 10 6 -0.000000030 0.000000165 0.000000080 11 6 0.000000019 -0.000000436 -0.000001443 12 6 0.000000202 -0.000001201 0.000001452 13 6 -0.000000189 0.000000431 0.000000146 14 6 -0.000000073 0.000000936 -0.000002674 15 6 0.000000370 -0.000000893 -0.000001559 16 6 0.000000116 -0.000000675 0.000000038 17 6 -0.000000340 0.000001855 0.000000694 18 6 0.000000046 -0.000001273 -0.000001737 19 6 0.000000333 -0.000000425 0.000000322 20 6 -0.000000332 0.000002290 0.000000648 21 6 0.000000249 -0.000001451 0.000003709 22 6 0.000000596 -0.000002523 -0.000001868 23 6 -0.000000491 0.000001093 0.000000156 24 6 0.000000262 -0.000000427 -0.000001319 25 6 -0.000000256 0.000000517 0.000005179 26 6 0.000000262 -0.000001315 -0.000001646 27 6 -0.000000245 0.000001066 -0.000001140 28 6 0.000000134 -0.000000691 -0.000001238 29 6 -0.000000480 0.000001719 -0.000000939 30 6 -0.000000197 0.000000955 -0.000001232 31 6 -0.000000093 0.000001616 -0.000000934 32 1 0.000000321 -0.000001185 -0.000001848 33 1 0.000000265 -0.000001405 0.000001357 34 1 0.000000452 -0.000002311 0.000000946 35 1 -0.000000316 0.000001919 -0.000002256 36 1 -0.000000179 0.000001509 -0.000002509 37 1 -0.000000054 0.000000691 -0.000003764 38 1 -0.000000387 0.000001418 0.000001741 39 1 -0.000000566 0.000002769 0.000000851 40 1 0.000000197 -0.000001309 -0.000000202 41 1 -0.000000739 0.000003373 0.000000915 42 1 0.000000524 -0.000002738 0.000003378 43 1 0.000000757 -0.000003567 -0.000002141 44 1 -0.000000369 0.000001151 0.000005828 45 1 0.000000568 -0.000002424 -0.000002191 46 1 -0.000000289 0.000001679 -0.000000732 47 1 0.000000362 -0.000001242 -0.000001787 48 1 -0.000000556 0.000002929 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005828 RMS 0.000001600 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 0.000000071 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 21 22 49 DE= 1.86D-11 DEPred=-9.98D-12 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00090 0.00125 0.00264 0.00372 0.00507 Eigenvalues --- 0.00566 0.00990 0.01257 0.01470 0.01519 Eigenvalues --- 0.01806 0.01901 0.01969 0.02070 0.02074 Eigenvalues --- 0.02136 0.02145 0.02167 0.02173 0.02185 Eigenvalues --- 0.02190 0.02206 0.02212 0.02232 0.02240 Eigenvalues --- 0.02250 0.02269 0.02277 0.02297 0.02483 Eigenvalues --- 0.02515 0.02526 0.02926 0.03881 0.04448 Eigenvalues --- 0.04853 0.04968 0.05524 0.05617 0.05698 Eigenvalues --- 0.05874 0.05930 0.06548 0.06748 0.07022 Eigenvalues --- 0.07389 0.08151 0.08645 0.09377 0.12378 Eigenvalues --- 0.14562 0.15179 0.15833 0.15965 0.15991 Eigenvalues --- 0.16001 0.16003 0.16008 0.16011 0.16019 Eigenvalues --- 0.16041 0.16074 0.16118 0.16940 0.17405 Eigenvalues --- 0.17855 0.18854 0.20221 0.22004 0.22283 Eigenvalues --- 0.22728 0.22941 0.23443 0.23893 0.24233 Eigenvalues --- 0.24341 0.24648 0.24895 0.24960 0.25012 Eigenvalues --- 0.25151 0.25647 0.25890 0.26564 0.27320 Eigenvalues --- 0.27912 0.28803 0.29327 0.30376 0.30946 Eigenvalues --- 0.32451 0.32984 0.34160 0.34456 0.34534 Eigenvalues --- 0.34543 0.34608 0.34808 0.35055 0.35375 Eigenvalues --- 0.35405 0.35418 0.35453 0.35488 0.35554 Eigenvalues --- 0.35561 0.35650 0.35767 0.35966 0.36042 Eigenvalues --- 0.36510 0.41200 0.41911 0.42449 0.42792 Eigenvalues --- 0.43034 0.44680 0.45347 0.45635 0.46444 Eigenvalues --- 0.46770 0.47272 0.47622 0.47652 0.47902 Eigenvalues --- 0.48968 0.49203 0.49448 0.50351 0.52472 Eigenvalues --- 0.53470 0.54678 0.56460 0.57109 0.61400 Eigenvalues --- 0.64664 0.67529 1.26475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.19550318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28018 0.71982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.046777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702341 2.570469 2 9 0 -3.564997 -1.114169 1.737628 3 9 0 -6.999098 -1.095561 -1.435144 4 8 0 -0.862144 0.280407 -1.255499 5 7 0 -2.126946 2.034445 0.725075 6 7 0 1.548479 -1.023542 0.234884 7 7 0 -1.823590 2.734433 -0.388041 8 7 0 -3.505500 3.733556 0.729322 9 7 0 8.645251 0.941880 -1.674424 10 6 0 -1.552604 -0.212119 -0.136556 11 6 0 -0.885705 -1.564381 0.263642 12 6 0 -1.427509 0.802198 1.023169 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803193 -2.516049 -0.930988 15 6 0 0.477800 -1.384749 0.873810 16 6 0 -3.962325 -0.889769 0.466351 17 6 0 -3.505768 -0.248699 -1.770253 18 6 0 2.649115 -0.969162 1.059425 19 6 0 -5.297604 -1.112380 0.175626 20 6 0 -4.837413 -0.458853 -2.113369 21 6 0 -3.131509 2.640541 1.374634 22 6 0 2.401409 -1.305542 2.367209 23 6 0 -5.712468 -0.887613 -1.128194 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680136 3.741451 -0.342075 26 6 0 5.121812 -0.587514 1.254831 27 6 0 4.012591 -0.151037 -0.844323 28 6 0 6.331139 -0.200191 0.703337 29 6 0 5.217098 0.237934 -1.407365 30 6 0 6.385646 0.216273 -0.634571 31 6 0 7.631335 0.616220 -1.208079 32 1 0 -1.529126 -2.009810 1.028753 33 1 0 -0.369366 1.031722 1.173159 34 1 0 -1.842806 0.403441 1.948683 35 1 0 -0.146163 -2.103351 -1.697947 36 1 0 -1.793761 -2.677186 -1.363970 37 1 0 -0.405026 -3.482874 -0.612482 38 1 0 -1.058665 1.234923 -1.317604 39 1 0 -2.798056 0.078638 -2.523534 40 1 0 -5.985817 -1.448918 0.941731 41 1 0 -5.195623 -0.296159 -3.123574 42 1 0 -3.545601 2.261303 2.298606 43 1 0 3.084232 -1.338177 3.204186 44 1 0 -2.700293 4.504342 -1.108290 45 1 0 5.100817 -0.914037 2.289269 46 1 0 3.102720 -0.136447 -1.433690 47 1 0 7.236264 -0.220327 1.300810 48 1 0 5.259444 0.559884 -2.442481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063951 3.606525 6.180724 2.932413 0.000000 6 N 2.560063 5.330487 8.709492 3.119716 4.806279 7 N 5.921071 4.728922 6.523125 2.774725 1.349457 8 N 7.144560 4.951834 6.341176 4.780280 2.188015 9 N 9.346242 12.843660 15.778279 9.539582 11.090154 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661514 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016978 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387396 5.651920 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945899 3.797041 6.067253 4.199744 1.341055 22 C 1.710911 6.002583 10.142559 5.127380 5.861579 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124445 5.184323 6.609309 25 C 7.062642 5.355855 6.576087 4.014755 2.087750 26 C 4.699993 8.716141 12.426204 6.546967 7.726565 27 C 4.971360 8.063122 11.067903 4.911034 6.703227 28 C 6.074220 9.991928 13.530336 7.470698 8.748329 29 C 6.288586 9.425728 12.288792 6.081287 7.855554 30 C 6.761532 10.315653 13.472684 7.274623 8.810143 31 C 8.186046 11.705951 14.731983 8.500248 10.048507 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267977 3.890441 7.435181 2.589533 2.072515 34 H 3.397284 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946724 6.931625 2.527982 5.188052 36 H 4.785274 3.898745 5.440784 3.102746 5.164744 37 H 3.825526 4.595563 7.061007 3.845090 5.932526 38 H 5.197546 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323010 3.850848 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850914 3.421824 6.093937 4.874069 2.130738 43 H 2.446362 6.812725 11.102062 6.171101 6.684081 44 H 7.997374 6.357250 7.067211 4.608914 3.128953 45 H 4.430974 8.685660 12.661443 7.039104 7.961206 46 H 4.901271 7.447929 10.147247 3.990698 6.059904 47 H 6.773856 10.846981 14.522293 8.507036 9.648065 48 H 7.112381 9.906893 12.410764 6.241865 8.171076 6 7 8 9 10 6 N 0.000000 7 N 5.087362 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698816 12.696937 0.000000 10 C 3.226932 2.969654 4.486859 10.377524 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428663 1.545785 13 C 4.666532 3.410017 4.383517 11.818153 1.533410 14 C 3.019470 5.376203 7.008328 10.088759 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294067 4.653277 12.918546 2.574774 17 C 5.492392 3.693144 4.701726 12.209584 2.546597 18 C 1.376308 5.984719 7.752665 6.861463 4.433726 19 C 6.846916 5.213872 5.196278 14.214285 3.864318 20 C 6.827355 4.717728 5.237478 13.562336 3.841697 21 C 6.052010 2.196928 1.323246 12.283090 3.593648 22 C 2.313833 6.462462 7.935160 7.769895 4.806104 23 C 7.389033 5.365670 5.447594 14.484113 4.329446 24 C 2.452421 6.704195 8.605403 5.392099 5.544177 25 C 6.396813 1.322826 1.352472 11.742109 4.116343 26 C 3.741540 7.872291 9.663246 4.830548 6.828229 27 C 2.828038 6.526494 8.607445 4.831675 5.610353 28 C 4.875571 8.735143 10.594079 3.509015 7.928365 29 C 4.212727 7.539417 9.636831 3.509857 6.902635 30 C 5.068657 8.590312 10.586136 2.591064 7.965385 31 C 6.463134 9.723934 11.726057 1.162565 9.283267 32 H 3.327852 4.960025 6.081280 10.933325 2.142472 33 H 2.963544 2.729713 4.163201 9.454106 2.159293 34 H 4.058842 3.300632 3.916767 11.109283 2.193480 35 H 2.788124 5.285240 7.158650 9.303921 2.827150 36 H 4.057270 5.498994 6.957696 11.052918 2.764282 37 H 3.253079 6.381034 7.968076 10.129842 3.498754 38 H 3.782603 1.922947 4.052169 9.714895 1.932041 39 H 5.264602 3.544455 4.943681 11.507191 2.708017 40 H 7.579327 6.049203 5.749359 15.054181 4.727129 41 H 7.569097 5.295114 5.825798 13.971491 4.711786 42 H 6.403030 3.226026 2.152159 12.889636 4.002482 43 H 3.357720 7.319628 8.675944 7.741087 5.824844 44 H 7.100259 2.102367 2.149253 11.905168 4.950400 45 H 4.105069 8.272045 9.904658 5.631901 7.116553 46 H 2.446782 5.796883 7.957645 5.651584 4.833252 47 H 5.842281 9.678004 11.460597 3.491130 8.905632 48 H 4.842188 7.688872 9.846663 3.492782 7.233069 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572704 6.187377 4.755303 2.436552 23 C 5.068813 5.083769 2.796136 5.176068 6.524920 24 C 4.937105 5.568913 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166603 6.699147 8.332878 6.603237 4.727326 27 C 5.217128 5.830169 7.057431 5.365870 4.119317 28 C 7.357797 7.829667 9.436959 7.676777 5.974430 29 C 6.579119 7.097653 8.327154 6.637413 5.504344 30 C 7.539898 8.008546 9.439468 7.696288 6.304057 31 C 8.914088 9.331437 10.738664 9.001619 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758317 3.870536 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915535 6.385466 5.613510 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353311 6.867861 8.598606 6.913308 4.857713 46 H 4.563711 5.238338 6.214066 4.601235 3.711201 47 H 8.297504 8.728321 10.419850 8.653562 6.871320 48 H 7.042617 7.535568 8.578706 6.964305 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286968 6.822385 4.495999 4.968150 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792710 1.469597 9.263346 9.160904 25 C 4.872962 4.317714 7.249482 5.538847 5.043201 26 C 9.123300 9.148829 2.509596 10.488299 10.514157 27 C 8.115594 7.575791 2.480454 9.415105 8.945825 28 C 10.319258 10.143261 3.778282 11.676397 11.521167 29 C 9.436330 8.743963 3.759877 10.718590 10.103323 30 C 10.464983 9.967249 4.270427 11.786437 11.340181 31 C 11.810363 11.184775 5.698906 13.117171 12.547709 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780394 4.168582 5.119716 35 H 4.551929 3.838217 4.086938 5.570426 4.988464 36 H 3.353745 2.998930 5.341285 4.134718 3.840106 37 H 4.532378 4.627626 4.294391 5.493422 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668797 4.780932 7.095490 4.354112 5.341679 43 H 7.573029 8.328272 2.219346 8.915062 9.581339 44 H 5.759224 4.866044 7.954521 6.319971 5.496432 45 H 9.244683 9.539167 2.743428 10.612916 10.879284 46 H 7.354761 6.618005 2.667357 8.608588 7.975689 47 H 11.249572 11.172443 4.654133 12.615849 12.549390 48 H 9.777720 8.828060 4.627650 11.004645 10.153456 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037199 8.844632 0.000000 24 C 7.818871 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589388 7.946444 0.000000 26 C 8.862957 3.025482 11.097320 1.402697 9.064239 27 C 7.984663 3.773954 9.757043 1.402233 7.758627 28 C 9.902632 4.408293 12.201456 2.424119 9.891031 29 C 9.122022 4.955586 10.990914 2.424830 8.704928 30 C 10.024482 5.215434 12.158396 2.801036 9.731436 31 C 11.251983 6.620270 13.428514 4.229534 10.809415 32 H 4.930825 4.211479 4.838605 5.685552 6.023370 33 H 3.202863 3.816511 6.126076 4.650508 3.870171 34 H 2.644789 4.594469 5.109626 6.045810 4.134127 35 H 6.391992 4.863344 5.725940 4.887793 6.513149 36 H 6.129253 5.779494 4.314444 6.389366 6.559636 37 H 6.991320 4.636314 5.930453 5.351456 7.578925 38 H 3.677036 5.657201 5.118488 5.617434 3.140621 39 H 4.676565 7.271160 3.372597 7.414519 4.264841 40 H 5.005812 8.508708 2.162030 9.979216 6.286145 41 H 5.754880 9.427749 2.144408 9.833103 5.510599 42 H 1.081211 6.934985 5.133609 8.207313 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462063 44 H 3.134424 8.477099 6.176307 8.510962 1.081432 45 H 9.013478 2.728764 11.340498 2.164408 9.441439 46 H 7.379971 4.038001 8.852407 2.146097 7.047775 47 H 10.755498 5.068601 13.191474 3.407417 10.804153 48 H 9.450270 5.897566 11.144750 3.408387 8.807440 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072445 7.516552 8.388427 33 H 5.725525 4.966960 6.828990 6.204658 7.040102 34 H 7.068899 6.511068 8.290274 7.818740 8.626452 35 H 6.226413 4.672840 7.165446 5.859233 7.012557 36 H 7.684400 6.353360 8.742039 7.592887 8.706712 37 H 6.512750 5.538071 7.608108 6.788558 7.732878 38 H 6.938083 5.278496 7.794418 6.355096 7.544664 39 H 8.800234 7.018362 9.686725 8.094065 9.376967 40 H 11.145380 10.239270 12.382389 11.570178 12.582158 41 H 11.211815 9.487215 12.145809 10.566711 11.856792 42 H 9.183097 8.533677 10.303098 9.726928 10.555347 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627911 8.173435 10.343180 8.998709 10.058143 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357880 3.258344 0.000000 34 H 9.988482 2.601623 1.779663 0.000000 35 H 8.253818 3.058795 4.256964 4.739252 0.000000 36 H 9.985152 2.498109 4.714013 4.523974 1.776346 37 H 9.041040 2.475312 4.855034 4.871367 1.774353 38 H 8.712686 4.031751 2.592359 3.460473 3.481579 39 H 10.525759 4.311676 4.524648 4.584619 3.532026 40 H 13.939631 4.492691 6.144238 4.648626 6.441874 41 H 13.001246 5.798416 6.596812 6.120344 5.549360 42 H 11.829076 4.890920 3.587056 2.544328 6.824867 43 H 6.630528 5.144576 4.654979 5.374497 5.920460 44 H 11.039474 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837087 5.912240 7.075708 6.696503 46 H 4.596278 5.570198 4.496182 6.015825 3.807070 47 H 2.674027 8.950325 7.709055 9.123505 8.187707 48 H 2.674470 8.045960 6.706637 8.351572 6.071881 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939457 6.139852 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393127 7.164719 4.507247 5.345642 4.643436 43 H 6.815850 5.598357 6.650641 8.331594 9.348623 44 H 7.243032 8.325244 3.664404 4.647508 7.102011 45 H 7.999378 6.733007 7.454313 9.302724 11.181029 46 H 5.516859 4.917035 4.383065 6.004429 9.485078 47 H 9.730290 8.526090 8.819280 10.742559 13.283893 48 H 7.835145 7.195763 6.452870 8.072266 11.914029 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598093 0.000000 44 H 5.773461 4.165658 9.284030 0.000000 45 H 11.648919 9.211048 2.254680 10.087594 0.000000 46 H 8.470165 7.992459 4.791074 7.437592 4.296215 47 H 13.195936 11.108676 4.702318 11.263278 2.453246 48 H 10.512142 10.144039 6.341847 8.983108 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499945973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2297 1765. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3377 2814. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002936 -0.000002071 2 9 0.000000456 -0.000002128 -0.000000322 3 9 -0.000000255 0.000001396 0.000000444 4 8 -0.000000295 0.000001371 0.000000599 5 7 0.000000231 -0.000000952 0.000002769 6 7 0.000000120 -0.000000252 -0.000001412 7 7 -0.000000266 0.000000386 0.000003723 8 7 0.000000006 -0.000000838 0.000005045 9 7 -0.000000389 0.000002174 -0.000000799 10 6 0.000000013 0.000000079 0.000000288 11 6 0.000000149 -0.000000334 -0.000001476 12 6 0.000000201 -0.000001220 0.000001331 13 6 -0.000000014 0.000000421 0.000000316 14 6 -0.000000129 0.000001017 -0.000002575 15 6 0.000000123 -0.000001026 -0.000001548 16 6 0.000000035 -0.000000706 -0.000000032 17 6 -0.000000455 0.000001895 0.000000531 18 6 0.000000397 -0.000001142 -0.000001569 19 6 0.000000038 -0.000000380 -0.000000065 20 6 -0.000000546 0.000002204 0.000000719 21 6 0.000000248 -0.000001736 0.000003856 22 6 0.000000576 -0.000002626 -0.000001984 23 6 -0.000000151 0.000001082 0.000000436 24 6 0.000000058 -0.000000461 -0.000001500 25 6 -0.000000141 0.000000195 0.000005021 26 6 0.000000291 -0.000001292 -0.000001764 27 6 -0.000000160 0.000001064 -0.000000929 28 6 0.000000201 -0.000000626 -0.000001577 29 6 -0.000000373 0.000001753 -0.000000807 30 6 -0.000000187 0.000000892 -0.000001071 31 6 -0.000000275 0.000001611 -0.000000942 32 1 0.000000304 -0.000001252 -0.000001859 33 1 0.000000211 -0.000001380 0.000001362 34 1 0.000000429 -0.000002312 0.000000984 35 1 -0.000000311 0.000001912 -0.000002284 36 1 -0.000000235 0.000001472 -0.000002560 37 1 -0.000000022 0.000000656 -0.000003793 38 1 -0.000000339 0.000001476 0.000001748 39 1 -0.000000555 0.000002776 0.000000815 40 1 0.000000287 -0.000001288 -0.000000198 41 1 -0.000000681 0.000003379 0.000000949 42 1 0.000000413 -0.000002791 0.000003563 43 1 0.000000776 -0.000003583 -0.000002130 44 1 -0.000000405 0.000001151 0.000005874 45 1 0.000000559 -0.000002496 -0.000002085 46 1 -0.000000310 0.000001732 -0.000000763 47 1 0.000000303 -0.000001290 -0.000001804 48 1 -0.000000566 0.000002952 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000029 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 22 50 DE= 5.46D-12 DEPred=-3.05D-11 R=-1.79D-01 Trust test=-1.79D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00056 0.00229 0.00283 0.00364 0.00510 Eigenvalues --- 0.00568 0.00992 0.01252 0.01474 0.01518 Eigenvalues --- 0.01806 0.01908 0.01983 0.02071 0.02074 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02186 Eigenvalues --- 0.02191 0.02207 0.02212 0.02234 0.02241 Eigenvalues --- 0.02251 0.02269 0.02277 0.02297 0.02479 Eigenvalues --- 0.02514 0.02525 0.02923 0.03895 0.04307 Eigenvalues --- 0.04861 0.04949 0.05516 0.05613 0.05693 Eigenvalues --- 0.05889 0.05939 0.06537 0.06745 0.07029 Eigenvalues --- 0.07279 0.08209 0.08606 0.09411 0.12347 Eigenvalues --- 0.14330 0.15071 0.15888 0.15966 0.16000 Eigenvalues --- 0.16003 0.16003 0.16008 0.16009 0.16039 Eigenvalues --- 0.16063 0.16088 0.16118 0.17027 0.17410 Eigenvalues --- 0.17889 0.18882 0.20375 0.21928 0.22185 Eigenvalues --- 0.22626 0.22805 0.23440 0.23932 0.24164 Eigenvalues --- 0.24260 0.24674 0.24894 0.24984 0.25008 Eigenvalues --- 0.25196 0.25640 0.25874 0.26604 0.27240 Eigenvalues --- 0.27925 0.28644 0.29402 0.30227 0.31230 Eigenvalues --- 0.32569 0.32967 0.33807 0.34452 0.34501 Eigenvalues --- 0.34537 0.34640 0.34807 0.35079 0.35399 Eigenvalues --- 0.35420 0.35429 0.35473 0.35486 0.35549 Eigenvalues --- 0.35625 0.35658 0.35734 0.35969 0.36059 Eigenvalues --- 0.36388 0.41228 0.41921 0.42474 0.42720 Eigenvalues --- 0.42968 0.44257 0.45249 0.45647 0.46385 Eigenvalues --- 0.46766 0.47241 0.47613 0.47658 0.48085 Eigenvalues --- 0.48846 0.49113 0.49587 0.50157 0.52589 Eigenvalues --- 0.53462 0.54540 0.56536 0.57242 0.61601 Eigenvalues --- 0.64935 0.67702 1.26808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.17347015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69722 0.30278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -3.14011 D97 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D98 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 -0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 0.00000 -0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 0.00000 0.00000 0.01068 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 -0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 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=-4.589005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702335 2.570473 2 9 0 -3.564998 -1.114168 1.737628 3 9 0 -6.999096 -1.095565 -1.435146 4 8 0 -0.862144 0.280407 -1.255498 5 7 0 -2.126948 2.034446 0.725073 6 7 0 1.548479 -1.023541 0.234886 7 7 0 -1.823590 2.734433 -0.388043 8 7 0 -3.505504 3.733556 0.729315 9 7 0 8.645252 0.941878 -1.674426 10 6 0 -1.552604 -0.212119 -0.136554 11 6 0 -0.885705 -1.564380 0.263646 12 6 0 -1.427510 0.802200 1.023170 13 6 0 -3.028601 -0.454412 -0.474303 14 6 0 -0.803192 -2.516050 -0.930984 15 6 0 0.477801 -1.384746 0.873813 16 6 0 -3.962325 -0.889770 0.466351 17 6 0 -3.505767 -0.248701 -1.770253 18 6 0 2.649115 -0.969160 1.059427 19 6 0 -5.297604 -1.112381 0.175625 20 6 0 -4.837411 -0.458856 -2.113370 21 6 0 -3.131513 2.640542 1.374630 22 6 0 2.401410 -1.305536 2.367211 23 6 0 -5.712467 -0.887616 -1.128196 24 6 0 3.944252 -0.567406 0.492922 25 6 0 -2.680137 3.741450 -0.342080 26 6 0 5.121816 -0.587531 1.254825 27 6 0 4.012588 -0.151021 -0.844318 28 6 0 6.331143 -0.200209 0.703331 29 6 0 5.217095 0.237950 -1.407361 30 6 0 6.385647 0.216272 -0.634572 31 6 0 7.631336 0.616218 -1.208081 32 1 0 -1.529125 -2.009808 1.028757 33 1 0 -0.369368 1.031724 1.173160 34 1 0 -1.842809 0.403443 1.948684 35 1 0 -0.146163 -2.103352 -1.697943 36 1 0 -1.793760 -2.677187 -1.363965 37 1 0 -0.405025 -3.482874 -0.612476 38 1 0 -1.058665 1.234923 -1.317604 39 1 0 -2.798054 0.078636 -2.523534 40 1 0 -5.985817 -1.448920 0.941730 41 1 0 -5.195621 -0.296163 -3.123575 42 1 0 -3.545606 2.261305 2.298601 43 1 0 3.084233 -1.338167 3.204188 44 1 0 -2.700294 4.504340 -1.108296 45 1 0 5.100823 -0.914069 2.289259 46 1 0 3.102714 -0.136418 -1.433681 47 1 0 7.236270 -0.220358 1.300800 48 1 0 5.259438 0.559913 -2.442472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063950 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119716 4.806280 7 N 5.921069 4.728922 6.523126 2.774725 1.349457 8 N 7.144560 4.951835 6.341175 4.780280 2.188015 9 N 9.346241 12.843661 15.778278 9.539581 11.090157 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661513 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223973 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651922 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395904 4.108364 2.353352 4.133426 4.649723 21 C 5.945899 3.797042 6.067252 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127379 5.861580 23 C 7.490148 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124445 5.184322 6.609311 25 C 7.062641 5.355856 6.576087 4.014754 2.087749 26 C 4.699993 8.716145 12.426205 6.546970 7.726576 27 C 4.971360 8.063120 11.067901 4.911029 6.703219 28 C 6.074220 9.991931 13.530337 7.470701 8.748340 29 C 6.288586 9.425727 12.288790 6.081283 7.855548 30 C 6.761531 10.315655 13.472683 7.274622 8.810145 31 C 8.186046 11.705952 14.731982 8.500248 10.048510 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267976 3.890441 7.435181 2.589533 2.072515 34 H 3.397284 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931622 2.527982 5.188052 36 H 4.785275 3.898743 5.440783 3.102747 5.164744 37 H 3.825527 4.595562 7.061006 3.845090 5.932526 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934188 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850915 3.421824 6.093935 4.874068 2.130738 43 H 2.446363 6.812726 11.102063 6.171100 6.684080 44 H 7.997373 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685666 12.661445 7.039109 7.961224 46 H 4.901271 7.447925 10.147243 3.990688 6.059887 47 H 6.773856 10.846986 14.522295 8.507040 9.648080 48 H 7.112381 9.906890 12.410761 6.241859 8.171064 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698817 12.696940 0.000000 10 C 3.226933 2.969654 4.486858 10.377525 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428666 1.545785 13 C 4.666532 3.410018 4.383516 11.818153 1.533410 14 C 3.019469 5.376203 7.008328 10.088759 2.549673 15 C 1.298095 4.884293 6.487266 8.866451 2.553124 16 C 5.517285 4.294068 4.653276 12.918547 2.574774 17 C 5.492392 3.693144 4.701725 12.209583 2.546597 18 C 1.376308 5.984719 7.752667 6.861463 4.433726 19 C 6.846916 5.213873 5.196278 14.214285 3.864318 20 C 6.827355 4.717728 5.237476 13.562335 3.841697 21 C 6.052012 2.196928 1.323246 12.283093 3.593648 22 C 2.313833 6.462461 7.935161 7.769894 4.806104 23 C 7.389033 5.365671 5.447593 14.484112 4.329446 24 C 2.452421 6.704196 8.605406 5.392099 5.544177 25 C 6.396814 1.322826 1.352472 11.742111 4.116343 26 C 3.741540 7.872302 9.663261 4.830549 6.828233 27 C 2.828039 6.526485 8.607436 4.831675 5.610350 28 C 4.875570 8.735152 10.594092 3.509015 7.928368 29 C 4.212727 7.539408 9.636824 3.509858 6.902632 30 C 5.068657 8.590314 10.586139 2.591064 7.965386 31 C 6.463134 9.723935 11.726060 1.162565 9.283268 32 H 3.327852 4.960025 6.081280 10.933325 2.142472 33 H 2.963547 2.729713 4.163201 9.454109 2.159293 34 H 4.058845 3.300632 3.916767 11.109286 2.193480 35 H 2.788123 5.285240 7.158649 9.303921 2.827150 36 H 4.057269 5.498995 6.957695 11.052918 2.764282 37 H 3.253078 6.381034 7.968076 10.129840 3.498754 38 H 3.782603 1.922947 4.052168 9.714895 1.932041 39 H 5.264602 3.544455 4.943679 11.507190 2.708017 40 H 7.579327 6.049204 5.749359 15.054181 4.727129 41 H 7.569097 5.295114 5.825796 13.971490 4.711786 42 H 6.403033 3.226026 2.152159 12.889640 4.002482 43 H 3.357720 7.319626 8.675944 7.741086 5.824844 44 H 7.100260 2.102367 2.149252 11.905169 4.950400 45 H 4.105068 8.272063 9.904681 5.631901 7.116558 46 H 2.446783 5.796863 7.957625 5.651584 4.833245 47 H 5.842281 9.678019 11.460617 3.491130 8.905637 48 H 4.842189 7.688856 9.846647 3.492782 7.233064 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568915 7.040523 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166602 6.699156 8.332881 6.603232 4.727325 27 C 5.217129 5.830164 7.057428 5.365875 4.119317 28 C 7.357797 7.829675 9.436961 7.676773 5.974429 29 C 6.579119 7.097650 8.327151 6.637417 5.504344 30 C 7.539898 8.008548 9.439468 7.696288 6.304057 31 C 8.914088 9.331439 10.738665 9.001619 7.714350 32 H 1.094437 2.813848 2.631896 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449205 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353309 6.867875 8.598610 6.913299 4.857712 46 H 4.563713 5.238325 6.214060 4.601245 3.711202 47 H 8.297503 8.728333 10.419854 8.653555 6.871319 48 H 7.042618 7.535560 8.578702 6.964311 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286967 6.822387 4.495998 4.968148 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792709 1.469597 9.263346 9.160903 25 C 4.872963 4.317713 7.249483 5.538847 5.043200 26 C 9.123303 9.148831 2.509596 10.488301 10.514158 27 C 8.115592 7.575788 2.480454 9.415103 8.945822 28 C 10.319260 10.143262 3.778282 11.676399 11.521167 29 C 9.436328 8.743960 3.759877 10.718588 10.103320 30 C 10.464984 9.967249 4.270427 11.786437 11.340180 31 C 11.810364 11.184774 5.698906 13.117171 12.547708 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623219 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353743 2.998931 5.341285 4.134716 3.840106 37 H 4.532377 4.627627 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668796 4.780930 7.095493 4.354111 5.341677 43 H 7.573030 8.328272 2.219346 8.915064 9.581339 44 H 5.759224 4.866043 7.954521 6.319971 5.496432 45 H 9.244687 9.539170 2.743428 10.612920 10.879286 46 H 7.354756 6.617999 2.667358 8.608584 7.975684 47 H 11.249576 11.172446 4.654133 12.615852 12.549391 48 H 9.777717 8.828055 4.627650 11.004642 10.153451 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818874 2.537353 9.797080 0.000000 25 C 2.088739 7.657313 5.589388 7.946446 0.000000 26 C 8.862971 3.025483 11.097321 1.402697 9.064252 27 C 7.984656 3.773953 9.757041 1.402233 7.758617 28 C 9.902644 4.408293 12.201457 2.424119 9.891042 29 C 9.122016 4.955585 10.990912 2.424830 8.704918 30 C 10.024486 5.215433 12.158396 2.801036 9.731437 31 C 11.251986 6.620270 13.428513 4.229534 10.809417 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816511 6.126076 4.650512 3.870171 34 H 2.644789 4.594472 5.109626 6.045814 4.134127 35 H 6.391991 4.863344 5.725938 4.887792 6.513148 36 H 6.129252 5.779494 4.314443 6.389365 6.559636 37 H 6.991320 4.636314 5.930453 5.351454 7.578925 38 H 3.677035 5.657200 5.118488 5.617434 3.140621 39 H 4.676563 7.271159 3.372597 7.414518 4.264839 40 H 5.005812 8.508709 2.162030 9.979217 6.286146 41 H 5.754879 9.427749 2.144408 9.833102 5.510598 42 H 1.081211 6.934988 5.133607 8.207317 3.148502 43 H 7.603480 1.080668 9.816031 2.946977 8.462062 44 H 3.134424 8.477098 6.176308 8.510964 1.081432 45 H 9.013500 2.728765 11.340500 2.164408 9.441459 46 H 7.379953 4.038000 8.852403 2.146097 7.047753 47 H 10.755516 5.068601 13.191476 3.407417 10.804171 48 H 9.450257 5.897566 11.144746 3.408387 8.807422 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072444 7.516553 8.388427 33 H 5.725536 4.966955 6.829000 6.204654 7.040105 34 H 7.068909 6.511064 8.290282 7.818738 8.626455 35 H 6.226408 4.672845 7.165442 5.859237 7.012557 36 H 7.684395 6.353364 8.742035 7.592891 8.706711 37 H 6.512741 5.538077 7.608100 6.788563 7.732877 38 H 6.938089 5.278488 7.794423 6.355090 7.544664 39 H 8.800235 7.018358 9.686725 8.094062 9.376966 40 H 11.145382 10.239268 12.382391 11.570177 12.582159 41 H 11.211815 9.487211 12.145809 10.566707 11.856791 42 H 9.183112 8.533671 10.303111 9.726923 10.555351 43 H 2.918085 4.319904 4.253430 5.319740 5.296385 44 H 9.627923 8.173423 10.343192 8.998698 10.058144 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357883 3.258344 0.000000 34 H 9.988486 2.601623 1.779663 0.000000 35 H 8.253818 3.058795 4.256965 4.739253 0.000000 36 H 9.985151 2.498109 4.714013 4.523973 1.776346 37 H 9.041039 2.475312 4.855034 4.871368 1.774353 38 H 8.712686 4.031751 2.592359 3.460473 3.481579 39 H 10.525758 4.311677 4.524648 4.584619 3.532025 40 H 13.939632 4.492691 6.144238 4.648626 6.441872 41 H 13.001245 5.798417 6.596812 6.120344 5.549359 42 H 11.829080 4.890920 3.587056 2.544329 6.824866 43 H 6.630527 5.144577 4.654978 5.374499 5.920461 44 H 11.039475 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837084 5.912257 7.075723 6.696495 46 H 4.596278 5.570200 4.496168 6.015816 3.807081 47 H 2.674027 8.950324 7.709068 9.123517 8.187701 48 H 2.674470 8.045961 6.706628 8.351566 6.071889 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345640 4.643436 43 H 6.815850 5.598358 6.650639 8.331593 9.348625 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999370 6.732992 7.454322 9.302726 11.181033 46 H 5.516868 4.917049 4.383050 6.004423 9.485075 47 H 9.730284 8.526079 8.819287 10.742560 13.283896 48 H 7.835152 7.195773 6.452859 8.072260 11.914026 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598095 0.000000 44 H 5.773460 4.165658 9.284027 0.000000 45 H 11.648920 9.211071 2.254683 10.087615 0.000000 46 H 8.470161 7.992444 4.791072 7.437568 4.296215 47 H 13.195937 11.108695 4.702319 11.263296 2.453247 48 H 10.512137 10.144028 6.341846 8.983088 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499944359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3443 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002926 -0.000002004 2 9 0.000000435 -0.000002128 -0.000000357 3 9 -0.000000288 0.000001389 0.000000440 4 8 -0.000000300 0.000001373 0.000000622 5 7 0.000000109 -0.000000937 0.000002924 6 7 0.000000085 -0.000000240 -0.000001435 7 7 -0.000000173 0.000000373 0.000003633 8 7 0.000000089 -0.000000974 0.000005150 9 7 -0.000000360 0.000002184 -0.000000810 10 6 -0.000000023 0.000000077 0.000000202 11 6 0.000000110 -0.000000352 -0.000001487 12 6 0.000000206 -0.000001240 0.000001344 13 6 -0.000000087 0.000000420 0.000000277 14 6 -0.000000130 0.000001020 -0.000002586 15 6 0.000000246 -0.000001014 -0.000001599 16 6 0.000000136 -0.000000678 -0.000000038 17 6 -0.000000389 0.000001882 0.000000618 18 6 0.000000258 -0.000001131 -0.000001600 19 6 0.000000085 -0.000000397 0.000000040 20 6 -0.000000456 0.000002237 0.000000674 21 6 0.000000204 -0.000001691 0.000003836 22 6 0.000000580 -0.000002676 -0.000001938 23 6 -0.000000239 0.000001079 0.000000384 24 6 0.000000118 -0.000000462 -0.000001457 25 6 -0.000000232 0.000000294 0.000004982 26 6 0.000000353 -0.000001279 -0.000001735 27 6 -0.000000153 0.000001081 -0.000001014 28 6 0.000000197 -0.000000571 -0.000001699 29 6 -0.000000213 0.000001750 -0.000000758 30 6 -0.000000087 0.000000922 -0.000001122 31 6 -0.000000534 0.000001527 -0.000000825 32 1 0.000000300 -0.000001250 -0.000001852 33 1 0.000000236 -0.000001373 0.000001362 34 1 0.000000434 -0.000002308 0.000000976 35 1 -0.000000314 0.000001912 -0.000002273 36 1 -0.000000222 0.000001476 -0.000002553 37 1 -0.000000023 0.000000662 -0.000003787 38 1 -0.000000338 0.000001447 0.000001754 39 1 -0.000000575 0.000002768 0.000000826 40 1 0.000000260 -0.000001293 -0.000000196 41 1 -0.000000698 0.000003378 0.000000942 42 1 0.000000458 -0.000002770 0.000003489 43 1 0.000000777 -0.000003590 -0.000002125 44 1 -0.000000391 0.000001149 0.000005862 45 1 0.000000543 -0.000002468 -0.000002087 46 1 -0.000000330 0.000001699 -0.000000765 47 1 0.000000270 -0.000001266 -0.000001798 48 1 -0.000000582 0.000002914 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001597 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 0.000000023 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 21 22 51 DE= -2.18D-11 DEPred=-4.59D-12 R= 4.76D+00 Trust test= 4.76D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00075 0.00163 0.00249 0.00368 0.00510 Eigenvalues --- 0.00567 0.00989 0.01260 0.01477 0.01519 Eigenvalues --- 0.01805 0.01900 0.01972 0.02071 0.02074 Eigenvalues --- 0.02136 0.02145 0.02166 0.02175 0.02185 Eigenvalues --- 0.02190 0.02206 0.02212 0.02232 0.02240 Eigenvalues --- 0.02250 0.02269 0.02277 0.02297 0.02482 Eigenvalues --- 0.02516 0.02529 0.02924 0.03886 0.04229 Eigenvalues --- 0.04844 0.04957 0.05518 0.05616 0.05696 Eigenvalues --- 0.05867 0.05934 0.06551 0.06755 0.07010 Eigenvalues --- 0.07299 0.08173 0.08628 0.09394 0.12348 Eigenvalues --- 0.14533 0.15051 0.15860 0.15967 0.15996 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16027 Eigenvalues --- 0.16042 0.16076 0.16118 0.16952 0.17396 Eigenvalues --- 0.17854 0.18864 0.20085 0.22000 0.22236 Eigenvalues --- 0.22727 0.22836 0.23445 0.23924 0.24217 Eigenvalues --- 0.24285 0.24642 0.24854 0.24962 0.25004 Eigenvalues --- 0.25170 0.25649 0.25886 0.26609 0.27289 Eigenvalues --- 0.27913 0.28686 0.29335 0.30334 0.31019 Eigenvalues --- 0.32466 0.32971 0.34040 0.34454 0.34521 Eigenvalues --- 0.34533 0.34627 0.34813 0.35073 0.35394 Eigenvalues --- 0.35408 0.35424 0.35471 0.35486 0.35553 Eigenvalues --- 0.35571 0.35641 0.35744 0.35921 0.36038 Eigenvalues --- 0.36448 0.41363 0.42079 0.42471 0.42743 Eigenvalues --- 0.43016 0.44530 0.45261 0.45634 0.46378 Eigenvalues --- 0.46760 0.47226 0.47572 0.47660 0.47954 Eigenvalues --- 0.48918 0.49161 0.49499 0.50232 0.52563 Eigenvalues --- 0.53435 0.54545 0.56450 0.57161 0.61514 Eigenvalues --- 0.64757 0.67470 1.26645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.79997631D-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: 0.53335 0.46665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 -0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 -0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 -0.00000 0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 -0.00000 0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 -0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 -0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 -0.00000 0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 0.00000 0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 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2.07317 -0.00000 -0.00000 0.00000 -0.00000 2.07317 A74 2.10014 0.00000 0.00000 -0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 0.00000 2.09106 A76 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 -0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 -0.00000 0.00000 -0.00000 0.00000 2.09614 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 0.00000 -0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 0.00000 0.00000 3.13422 D5 -2.80787 0.00000 -0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 -0.00000 -0.00000 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-3.14001 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.914355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702339 2.570471 2 9 0 -3.564998 -1.114169 1.737628 3 9 0 -6.999097 -1.095563 -1.435145 4 8 0 -0.862144 0.280407 -1.255498 5 7 0 -2.126946 2.034445 0.725074 6 7 0 1.548479 -1.023542 0.234885 7 7 0 -1.823589 2.734432 -0.388042 8 7 0 -3.505501 3.733557 0.729317 9 7 0 8.645250 0.941881 -1.674425 10 6 0 -1.552604 -0.212119 -0.136555 11 6 0 -0.885705 -1.564380 0.263644 12 6 0 -1.427509 0.802199 1.023170 13 6 0 -3.028601 -0.454412 -0.474303 14 6 0 -0.803193 -2.516050 -0.930986 15 6 0 0.477800 -1.384748 0.873812 16 6 0 -3.962325 -0.889770 0.466351 17 6 0 -3.505768 -0.248700 -1.770253 18 6 0 2.649115 -0.969162 1.059426 19 6 0 -5.297604 -1.112380 0.175626 20 6 0 -4.837412 -0.458854 -2.113369 21 6 0 -3.131511 2.640542 1.374631 22 6 0 2.401410 -1.305540 2.367210 23 6 0 -5.712467 -0.887614 -1.128195 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680135 3.741450 -0.342079 26 6 0 5.121814 -0.587523 1.254828 27 6 0 4.012589 -0.151028 -0.844320 28 6 0 6.331141 -0.200200 0.703333 29 6 0 5.217095 0.237943 -1.407363 30 6 0 6.385646 0.216273 -0.634571 31 6 0 7.631334 0.616220 -1.208080 32 1 0 -1.529125 -2.009809 1.028756 33 1 0 -0.369367 1.031722 1.173160 34 1 0 -1.842808 0.403442 1.948684 35 1 0 -0.146163 -2.103352 -1.697945 36 1 0 -1.793761 -2.677187 -1.363967 37 1 0 -0.405026 -3.482874 -0.612478 38 1 0 -1.058664 1.234922 -1.317604 39 1 0 -2.798055 0.078637 -2.523534 40 1 0 -5.985817 -1.448919 0.941731 41 1 0 -5.195622 -0.296160 -3.123574 42 1 0 -3.545604 2.261304 2.298602 43 1 0 3.084233 -1.338174 3.204187 44 1 0 -2.700291 4.504341 -1.108294 45 1 0 5.100821 -0.914055 2.289263 46 1 0 3.102716 -0.136431 -1.433685 47 1 0 7.236267 -0.220343 1.300805 48 1 0 5.259440 0.559901 -2.442476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063951 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119716 4.806279 7 N 5.921071 4.728923 6.523126 2.774725 1.349457 8 N 7.144561 4.951835 6.341175 4.780280 2.188015 9 N 9.346241 12.843660 15.778278 9.539581 11.090154 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661514 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223973 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651920 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945900 3.797042 6.067252 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127380 5.861580 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631322 11.124445 5.184322 6.609309 25 C 7.062642 5.355856 6.576087 4.014754 2.087750 26 C 4.699993 8.716143 12.426204 6.546969 7.726570 27 C 4.971360 8.063121 11.067901 4.911031 6.703221 28 C 6.074220 9.991930 13.530336 7.470699 8.748334 29 C 6.288586 9.425727 12.288790 6.081284 7.855549 30 C 6.761531 10.315654 13.472683 7.274622 8.810142 31 C 8.186046 11.705951 14.731982 8.500247 10.048507 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267977 3.890441 7.435181 2.589533 2.072515 34 H 3.397285 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946723 6.931623 2.527982 5.188052 36 H 4.785274 3.898743 5.440784 3.102746 5.164744 37 H 3.825526 4.595562 7.061007 3.845090 5.932526 38 H 5.197545 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323010 3.850848 40 H 6.934187 2.570191 2.607899 5.836986 5.203043 41 H 8.351361 5.192241 2.596606 4.754068 5.446153 42 H 5.850916 3.421825 6.093935 4.874068 2.130738 43 H 2.446363 6.812726 11.102063 6.171101 6.684081 44 H 7.997374 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685664 12.661444 7.039106 7.961216 46 H 4.901271 7.447926 10.147244 3.990692 6.059894 47 H 6.773856 10.846984 14.522294 8.507038 9.648072 48 H 7.112381 9.906891 12.410762 6.241861 8.171068 6 7 8 9 10 6 N 0.000000 7 N 5.087362 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698813 12.696936 0.000000 10 C 3.226932 2.969654 4.486858 10.377524 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428663 1.545785 13 C 4.666531 3.410018 4.383516 11.818152 1.533410 14 C 3.019469 5.376203 7.008328 10.088759 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918546 2.574774 17 C 5.492392 3.693144 4.701725 12.209583 2.546597 18 C 1.376308 5.984718 7.752666 6.861462 4.433726 19 C 6.846916 5.213873 5.196279 14.214284 3.864318 20 C 6.827355 4.717728 5.237476 13.562335 3.841697 21 C 6.052011 2.196928 1.323246 12.283090 3.593648 22 C 2.313833 6.462461 7.935161 7.769894 4.806104 23 C 7.389033 5.365671 5.447593 14.484111 4.329446 24 C 2.452421 6.704194 8.605404 5.392099 5.544177 25 C 6.396812 1.322826 1.352472 11.742107 4.116343 26 C 3.741540 7.872295 9.663253 4.830548 6.828231 27 C 2.828039 6.526487 8.607439 4.831674 5.610351 28 C 4.875571 8.735146 10.594085 3.509015 7.928366 29 C 4.212727 7.539410 9.636825 3.509857 6.902633 30 C 5.068657 8.590311 10.586135 2.591064 7.965385 31 C 6.463134 9.723932 11.726056 1.162565 9.283267 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963545 2.729713 4.163201 9.454107 2.159293 34 H 4.058844 3.300632 3.916767 11.109284 2.193480 35 H 2.788124 5.285239 7.158649 9.303922 2.827150 36 H 4.057270 5.498995 6.957695 11.052918 2.764282 37 H 3.253079 6.381034 7.968076 10.129842 3.498754 38 H 3.782602 1.922947 4.052168 9.714893 1.932041 39 H 5.264602 3.544455 4.943679 11.507190 2.708017 40 H 7.579327 6.049204 5.749360 15.054180 4.727129 41 H 7.569097 5.295114 5.825796 13.971490 4.711786 42 H 6.403032 3.226026 2.152160 12.889637 4.002482 43 H 3.357720 7.319627 8.675945 7.741087 5.824844 44 H 7.100258 2.102367 2.149252 11.905164 4.950400 45 H 4.105069 8.272054 9.904670 5.631901 7.116556 46 H 2.446783 5.796870 7.957633 5.651584 4.833248 47 H 5.842281 9.678011 11.460606 3.491130 8.905635 48 H 4.842188 7.688861 9.846652 3.492782 7.233065 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568914 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166602 6.699152 8.332879 6.603234 4.727326 27 C 5.217129 5.830165 7.057429 5.365873 4.119317 28 C 7.357797 7.829671 9.436960 7.676775 5.974430 29 C 6.579119 7.097651 8.327152 6.637415 5.504344 30 C 7.539898 8.008546 9.439468 7.696288 6.304057 31 C 8.914087 9.331437 10.738664 9.001619 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230453 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613511 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353310 6.867868 8.598608 6.913303 4.857713 46 H 4.563712 5.238330 6.214062 4.601241 3.711202 47 H 8.297504 8.728327 10.419852 8.653558 6.871320 48 H 7.042618 7.535562 8.578704 6.964309 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286967 6.822386 4.495999 4.968149 22 C 6.654566 7.289051 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792710 1.469597 9.263346 9.160904 25 C 4.872963 4.317714 7.249482 5.538848 5.043200 26 C 9.123302 9.148830 2.509596 10.488300 10.514157 27 C 8.115593 7.575789 2.480454 9.415104 8.945823 28 C 10.319259 10.143261 3.778282 11.676397 11.521167 29 C 9.436329 8.743961 3.759877 10.718588 10.103321 30 C 10.464983 9.967248 4.270427 11.786436 11.340180 31 C 11.810363 11.184774 5.698906 13.117170 12.547708 32 H 2.737014 3.852671 4.305994 3.966692 4.819042 33 H 4.135343 4.487780 3.623217 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168581 5.119715 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353743 2.998931 5.341285 4.134717 3.840106 37 H 4.532377 4.627627 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668797 4.780930 7.095492 4.354111 5.341678 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759225 4.866044 7.954520 6.319972 5.496432 45 H 9.244685 9.539168 2.743428 10.612918 10.879285 46 H 7.354758 6.618001 2.667358 8.608585 7.975686 47 H 11.249574 11.172444 4.654133 12.615851 12.549390 48 H 9.777718 8.828057 4.627650 11.004643 10.153453 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818872 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589388 7.946443 0.000000 26 C 8.862964 3.025483 11.097320 1.402697 9.064245 27 C 7.984658 3.773953 9.757042 1.402233 7.758619 28 C 9.902637 4.408293 12.201456 2.424119 9.891035 29 C 9.122017 4.955585 10.990912 2.424830 8.704920 30 C 10.024482 5.215433 12.158396 2.801036 9.731434 31 C 11.251983 6.620270 13.428513 4.229534 10.809413 32 H 4.930825 4.211480 4.838606 5.685552 6.023371 33 H 3.202863 3.816511 6.126076 4.650510 3.870171 34 H 2.644789 4.594471 5.109626 6.045812 4.134127 35 H 6.391991 4.863344 5.725939 4.887793 6.513148 36 H 6.129253 5.779494 4.314443 6.389366 6.559635 37 H 6.991320 4.636314 5.930453 5.351456 7.578925 38 H 3.677035 5.657200 5.118488 5.617433 3.140620 39 H 4.676563 7.271159 3.372597 7.414518 4.264839 40 H 5.005813 8.508709 2.162030 9.979217 6.286146 41 H 5.754879 9.427749 2.144408 9.833102 5.510598 42 H 1.081211 6.934988 5.133607 8.207315 3.148502 43 H 7.603481 1.080668 9.816031 2.946978 8.462063 44 H 3.134424 8.477099 6.176308 8.510961 1.081432 45 H 9.013490 2.728764 11.340499 2.164408 9.441449 46 H 7.379960 4.038000 8.852404 2.146097 7.047761 47 H 10.755507 5.068601 13.191475 3.407417 10.804161 48 H 9.450261 5.897566 11.144747 3.408387 8.807427 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725530 4.966956 6.828995 6.204655 7.040103 34 H 7.068904 6.511066 8.290278 7.818738 8.626453 35 H 6.226411 4.672843 7.165444 5.859236 7.012557 36 H 7.684397 6.353362 8.742037 7.592889 8.706712 37 H 6.512745 5.538075 7.608104 6.788562 7.732878 38 H 6.938085 5.278490 7.794420 6.355091 7.544663 39 H 8.800234 7.018360 9.686725 8.094063 9.376966 40 H 11.145381 10.239269 12.382390 11.570177 12.582158 41 H 11.211815 9.487212 12.145809 10.566708 11.856791 42 H 9.183105 8.533673 10.303104 9.726924 10.555348 43 H 2.918085 4.319904 4.253430 5.319740 5.296386 44 H 9.627916 8.173426 10.343184 8.998700 10.058141 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357880 3.258344 0.000000 34 H 9.988483 2.601624 1.779663 0.000000 35 H 8.253818 3.058795 4.256965 4.739253 0.000000 36 H 9.985152 2.498109 4.714013 4.523973 1.776346 37 H 9.041040 2.475312 4.855034 4.871368 1.774353 38 H 8.712684 4.031751 2.592359 3.460473 3.481579 39 H 10.525758 4.311676 4.524648 4.584619 3.532025 40 H 13.939631 4.492691 6.144238 4.648626 6.441873 41 H 13.001245 5.798416 6.596812 6.120344 5.549360 42 H 11.829077 4.890921 3.587056 2.544329 6.824867 43 H 6.630527 5.144577 4.654979 5.374499 5.920460 44 H 11.039471 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837086 5.912249 7.075717 6.696499 46 H 4.596277 5.570199 4.496174 6.015820 3.807076 47 H 2.674027 8.950324 7.709061 9.123511 8.187704 48 H 2.674469 8.045961 6.706631 8.351568 6.071885 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939456 6.139852 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393126 7.164720 4.507246 5.345640 4.643436 43 H 6.815850 5.598357 6.650640 8.331594 9.348624 44 H 7.243032 8.325244 3.664403 4.647507 7.102013 45 H 7.999374 6.732999 7.454317 9.302725 11.181032 46 H 5.516864 4.917043 4.383055 6.004426 9.485076 47 H 9.730287 8.526084 8.819283 10.742559 13.283894 48 H 7.835149 7.195769 6.452863 8.072262 11.914027 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598095 0.000000 44 H 5.773460 4.165658 9.284029 0.000000 45 H 11.648920 9.211061 2.254682 10.087604 0.000000 46 H 8.470162 7.992450 4.791073 7.437576 4.296215 47 H 13.195936 11.108686 4.702319 11.263285 2.453246 48 H 10.512138 10.144032 6.341846 8.983094 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500201442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2310 1787. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002939 -0.000001997 2 9 0.000000429 -0.000002123 -0.000000372 3 9 -0.000000306 0.000001386 0.000000435 4 8 -0.000000290 0.000001387 0.000000623 5 7 0.000000061 -0.000000903 0.000002941 6 7 0.000000079 -0.000000241 -0.000001430 7 7 -0.000000148 0.000000351 0.000003614 8 7 0.000000056 -0.000001018 0.000005191 9 7 -0.000000425 0.000002163 -0.000000783 10 6 -0.000000036 0.000000084 0.000000184 11 6 0.000000108 -0.000000361 -0.000001497 12 6 0.000000208 -0.000001245 0.000001337 13 6 -0.000000115 0.000000419 0.000000261 14 6 -0.000000129 0.000001015 -0.000002598 15 6 0.000000285 -0.000001000 -0.000001598 16 6 0.000000172 -0.000000674 -0.000000022 17 6 -0.000000373 0.000001884 0.000000637 18 6 0.000000240 -0.000001160 -0.000001623 19 6 0.000000089 -0.000000402 0.000000066 20 6 -0.000000435 0.000002244 0.000000660 21 6 0.000000220 -0.000001682 0.000003831 22 6 0.000000581 -0.000002648 -0.000001922 23 6 -0.000000250 0.000001078 0.000000371 24 6 0.000000149 -0.000000460 -0.000001428 25 6 -0.000000208 0.000000302 0.000004983 26 6 0.000000305 -0.000001296 -0.000001723 27 6 -0.000000199 0.000001071 -0.000000998 28 6 0.000000156 -0.000000632 -0.000001553 29 6 -0.000000326 0.000001757 -0.000000827 30 6 -0.000000147 0.000000909 -0.000001111 31 6 -0.000000255 0.000001616 -0.000000948 32 1 0.000000301 -0.000001250 -0.000001845 33 1 0.000000245 -0.000001375 0.000001365 34 1 0.000000431 -0.000002312 0.000000980 35 1 -0.000000320 0.000001909 -0.000002264 36 1 -0.000000218 0.000001477 -0.000002548 37 1 -0.000000025 0.000000664 -0.000003786 38 1 -0.000000337 0.000001439 0.000001753 39 1 -0.000000581 0.000002766 0.000000831 40 1 0.000000257 -0.000001296 -0.000000191 41 1 -0.000000702 0.000003377 0.000000940 42 1 0.000000465 -0.000002757 0.000003464 43 1 0.000000770 -0.000003585 -0.000002130 44 1 -0.000000393 0.000001158 0.000005854 45 1 0.000000552 -0.000002478 -0.000002117 46 1 -0.000000324 0.000001720 -0.000000759 47 1 0.000000312 -0.000001283 -0.000001795 48 1 -0.000000574 0.000002943 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005854 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000009 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 21 22 52 DE= 1.00D-11 DEPred=-1.91D-12 R=-5.23D+00 Trust test=-5.23D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00064 0.00205 0.00274 0.00364 0.00508 Eigenvalues --- 0.00568 0.00991 0.01251 0.01471 0.01519 Eigenvalues --- 0.01806 0.01906 0.01979 0.02071 0.02074 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02186 Eigenvalues --- 0.02190 0.02207 0.02212 0.02232 0.02240 Eigenvalues --- 0.02250 0.02269 0.02277 0.02298 0.02479 Eigenvalues --- 0.02516 0.02527 0.02923 0.03891 0.04229 Eigenvalues --- 0.04853 0.04953 0.05517 0.05613 0.05693 Eigenvalues --- 0.05881 0.05935 0.06543 0.06751 0.07012 Eigenvalues --- 0.07289 0.08202 0.08612 0.09397 0.12345 Eigenvalues --- 0.14379 0.15074 0.15891 0.15967 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16009 0.16039 Eigenvalues --- 0.16054 0.16077 0.16117 0.16996 0.17418 Eigenvalues --- 0.17878 0.18865 0.20237 0.21960 0.22203 Eigenvalues --- 0.22658 0.22800 0.23443 0.23908 0.24173 Eigenvalues --- 0.24262 0.24674 0.24891 0.24974 0.25005 Eigenvalues --- 0.25186 0.25651 0.25874 0.26583 0.27272 Eigenvalues --- 0.27931 0.28659 0.29380 0.30252 0.31160 Eigenvalues --- 0.32518 0.32954 0.33819 0.34453 0.34504 Eigenvalues --- 0.34538 0.34635 0.34801 0.35069 0.35400 Eigenvalues --- 0.35418 0.35427 0.35476 0.35506 0.35553 Eigenvalues --- 0.35606 0.35643 0.35723 0.35979 0.36047 Eigenvalues --- 0.36366 0.41280 0.41944 0.42464 0.42735 Eigenvalues --- 0.42991 0.44310 0.45270 0.45636 0.46388 Eigenvalues --- 0.46761 0.47258 0.47592 0.47658 0.48020 Eigenvalues --- 0.48902 0.49142 0.49526 0.50169 0.52525 Eigenvalues --- 0.53453 0.54499 0.56489 0.57202 0.61553 Eigenvalues --- 0.64835 0.67515 1.26712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.20033236D-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= 6.40911962D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 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-3.13731 D102 0.01068 0.00000 0.00000 0.00000 0.00000 0.01069 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.819712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749608 -1.702327 2.570478 2 9 0 -3.564998 -1.114164 1.737630 3 9 0 -6.999095 -1.095571 -1.435147 4 8 0 -0.862143 0.280404 -1.255497 5 7 0 -2.126949 2.034447 0.725068 6 7 0 1.548479 -1.023541 0.234889 7 7 0 -1.823590 2.734432 -0.388049 8 7 0 -3.505506 3.733557 0.729304 9 7 0 8.645251 0.941880 -1.674426 10 6 0 -1.552604 -0.212119 -0.136553 11 6 0 -0.885704 -1.564379 0.263650 12 6 0 -1.427511 0.802202 1.023168 13 6 0 -3.028600 -0.454413 -0.474303 14 6 0 -0.803192 -2.516052 -0.930977 15 6 0 0.477801 -1.384744 0.873817 16 6 0 -3.962325 -0.889770 0.466352 17 6 0 -3.505766 -0.248705 -1.770254 18 6 0 2.649116 -0.969159 1.059429 19 6 0 -5.297604 -1.112382 0.175626 20 6 0 -4.837410 -0.458862 -2.113370 21 6 0 -3.131516 2.640545 1.374622 22 6 0 2.401411 -1.305531 2.367214 23 6 0 -5.712466 -0.887620 -1.128195 24 6 0 3.944252 -0.567406 0.492922 25 6 0 -2.680138 3.741449 -0.342090 26 6 0 5.121822 -0.587560 1.254817 27 6 0 4.012582 -0.150992 -0.844309 28 6 0 6.331148 -0.200237 0.703322 29 6 0 5.217089 0.237979 -1.407352 30 6 0 6.385646 0.216273 -0.634572 31 6 0 7.631335 0.616219 -1.208081 32 1 0 -1.529125 -2.009805 1.028763 33 1 0 -0.369369 1.031728 1.173159 34 1 0 -1.842810 0.403448 1.948683 35 1 0 -0.146164 -2.103356 -1.697938 36 1 0 -1.793760 -2.677192 -1.363957 37 1 0 -0.405023 -3.482875 -0.612467 38 1 0 -1.058663 1.234920 -1.317605 39 1 0 -2.798053 0.078630 -2.523535 40 1 0 -5.985817 -1.448919 0.941732 41 1 0 -5.195619 -0.296171 -3.123576 42 1 0 -3.545610 2.261309 2.298593 43 1 0 3.084234 -1.338158 3.204192 44 1 0 -2.700294 4.504338 -1.108308 45 1 0 5.100833 -0.914124 2.289242 46 1 0 3.102705 -0.136368 -1.433665 47 1 0 7.236280 -0.220410 1.300784 48 1 0 5.259428 0.559965 -2.442456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743888 4.675455 0.000000 4 O 4.600766 4.267208 6.291881 0.000000 5 N 5.063951 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330488 8.709491 3.119715 4.806281 7 N 5.921069 4.728923 6.523127 2.774725 1.349457 8 N 7.144560 4.951835 6.341174 4.780279 2.188015 9 N 9.346241 12.843661 15.778277 9.539580 11.090156 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090943 6.362329 2.389893 3.834729 12 C 3.661513 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088316 6.376611 2.815840 5.020145 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966286 4.387394 5.651924 19 C 6.530859 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133426 4.649723 21 C 5.945900 3.797042 6.067251 4.199743 1.341055 22 C 1.710911 6.002586 10.142561 5.127379 5.861582 23 C 7.490148 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124444 5.184321 6.609313 25 C 7.062641 5.355856 6.576087 4.014754 2.087749 26 C 4.699992 8.716150 12.426206 6.546975 7.726593 27 C 4.971359 8.063116 11.067897 4.911021 6.703203 28 C 6.074219 9.991935 13.530338 7.470704 8.748354 29 C 6.288585 9.425723 12.288786 6.081276 7.855533 30 C 6.761531 10.315655 13.472682 7.274621 8.810145 31 C 8.186045 11.705952 14.731981 8.500246 10.048509 32 H 2.768402 2.334405 6.068546 3.302691 4.099464 33 H 3.267975 3.890440 7.435181 2.589533 2.072515 34 H 3.397285 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946722 6.931620 2.527981 5.188051 36 H 4.785275 3.898741 5.440781 3.102749 5.164744 37 H 3.825527 4.595562 7.061006 3.845090 5.932526 38 H 5.197543 4.597214 6.382298 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850847 40 H 6.934189 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850916 3.421823 6.093933 4.874068 2.130738 43 H 2.446363 6.812728 11.102064 6.171099 6.684081 44 H 7.997372 6.357251 7.067212 4.608913 3.128953 45 H 4.430973 8.685674 12.661448 7.039117 7.961253 46 H 4.901270 7.447917 10.147237 3.990671 6.059855 47 H 6.773856 10.846993 14.522297 8.507047 9.648103 48 H 7.112380 9.906883 12.410756 6.241847 8.171039 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698815 12.696939 0.000000 10 C 3.226932 2.969654 4.486858 10.377524 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428665 1.545785 13 C 4.666531 3.410018 4.383515 11.818152 1.533410 14 C 3.019468 5.376204 7.008327 10.088760 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517285 4.294069 4.653276 12.918546 2.574774 17 C 5.492391 3.693144 4.701724 12.209582 2.546597 18 C 1.376308 5.984720 7.752669 6.861462 4.433727 19 C 6.846916 5.213874 5.196278 14.214284 3.864318 20 C 6.827354 4.717729 5.237475 13.562333 3.841697 21 C 6.052013 2.196928 1.323246 12.283093 3.593648 22 C 2.313833 6.462462 7.935164 7.769893 4.806104 23 C 7.389032 5.365672 5.447592 14.484111 4.329446 24 C 2.452421 6.704196 8.605408 5.392099 5.544177 25 C 6.396814 1.322826 1.352472 11.742109 4.116342 26 C 3.741539 7.872318 9.663281 4.830548 6.828238 27 C 2.828040 6.526465 8.607417 4.831675 5.610343 28 C 4.875570 8.735166 10.594110 3.509015 7.928372 29 C 4.212728 7.539391 9.636805 3.509857 6.902627 30 C 5.068657 8.590312 10.586139 2.591064 7.965385 31 C 6.463134 9.723933 11.726059 1.162565 9.283267 32 H 3.327852 4.960026 6.081280 10.933325 2.142473 33 H 2.963549 2.729713 4.163201 9.454109 2.159293 34 H 4.058846 3.300632 3.916767 11.109287 2.193480 35 H 2.788124 5.285239 7.158647 9.303923 2.827149 36 H 4.057269 5.498996 6.957695 11.052919 2.764283 37 H 3.253076 6.381034 7.968076 10.129840 3.498754 38 H 3.782602 1.922947 4.052168 9.714893 1.932041 39 H 5.264601 3.544455 4.943677 11.507188 2.708017 40 H 7.579327 6.049205 5.749359 15.054180 4.727129 41 H 7.569096 5.295115 5.825794 13.971488 4.711786 42 H 6.403035 3.226026 2.152159 12.889641 4.002481 43 H 3.357720 7.319626 8.675945 7.741085 5.824844 44 H 7.100260 2.102367 2.149252 11.905166 4.950400 45 H 4.105065 8.272091 9.904717 5.631901 7.116567 46 H 2.446786 5.796825 7.957587 5.651584 4.833232 47 H 5.842279 9.678042 11.460646 3.491130 8.905644 48 H 4.842190 7.688826 9.846615 3.492782 7.233055 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818042 4.486172 17 C 3.568260 3.636860 1.396242 3.626176 4.914315 18 C 3.671853 4.444989 5.903707 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167009 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572707 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524920 24 C 4.937105 5.568917 7.040523 5.325687 3.581816 25 C 5.633712 3.474503 4.212382 6.559423 6.142382 26 C 6.166600 6.699169 8.332884 6.603224 4.727324 27 C 5.217130 5.830152 7.057423 5.365883 4.119318 28 C 7.357796 7.829686 9.436964 7.676766 5.974429 29 C 6.579120 7.097639 8.327147 6.637424 5.504345 30 C 7.539898 8.008549 9.439467 7.696288 6.304057 31 C 8.914088 9.331439 10.738664 9.001619 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181929 3.539030 1.090978 2.742199 36 H 2.170719 4.235409 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146287 5.084519 3.426270 5.612968 6.464293 41 H 5.626456 5.709689 3.426319 5.387836 7.025086 42 H 5.084484 2.870895 3.915533 6.385464 5.613512 43 H 4.945540 5.449206 7.188815 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353306 6.867897 8.598616 6.913284 4.857710 46 H 4.563716 5.238301 6.214051 4.601263 3.711204 47 H 8.297502 8.728350 10.419859 8.653545 6.871318 48 H 7.042620 7.535542 8.578695 6.964324 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286965 6.822390 4.495997 4.968147 22 C 6.654567 7.289051 1.372883 8.007196 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792709 1.469596 9.263346 9.160902 25 C 4.872963 4.317713 7.249484 5.538848 5.043200 26 C 9.123307 9.148833 2.509596 10.488304 10.514159 27 C 8.115588 7.575783 2.480454 9.415100 8.945818 28 C 10.319263 10.143264 3.778282 11.676401 11.521169 29 C 9.436324 8.743955 3.759877 10.718584 10.103316 30 C 10.464983 9.967247 4.270427 11.786436 11.340178 31 C 11.810363 11.184773 5.698906 13.117170 12.547707 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623221 5.466240 5.743389 34 H 2.891723 4.125678 4.780400 4.168581 5.119715 35 H 4.551925 3.838213 4.086938 5.570422 4.988460 36 H 3.353741 2.998931 5.341284 4.134715 3.840106 37 H 4.532377 4.627627 4.294388 5.493421 5.571662 38 H 4.015976 2.897300 4.925026 5.070324 4.216760 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668795 4.780928 7.095497 4.354109 5.341675 43 H 7.573032 8.328272 2.219346 8.915065 9.581339 44 H 5.759225 4.866043 7.954522 6.319972 5.496432 45 H 9.244694 9.539174 2.743427 10.612925 10.879290 46 H 7.354748 6.617990 2.667358 8.608577 7.975677 47 H 11.249581 11.172449 4.654133 12.615857 12.549394 48 H 9.777711 8.828048 4.627650 11.004637 10.153445 21 22 23 24 25 21 C 0.000000 22 C 6.868044 0.000000 23 C 5.037196 8.844633 0.000000 24 C 7.818877 2.537353 9.797079 0.000000 25 C 2.088739 7.657315 5.589388 7.946447 0.000000 26 C 8.862990 3.025483 11.097323 1.402697 9.064271 27 C 7.984639 3.773952 9.757037 1.402233 7.758596 28 C 9.902661 4.408293 12.201458 2.424119 9.891059 29 C 9.122001 4.955584 10.990908 2.424829 8.704899 30 C 10.024486 5.215432 12.158395 2.801035 9.731436 31 C 11.251986 6.620269 13.428512 4.229534 10.809415 32 H 4.930824 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816513 6.126076 4.650514 3.870170 34 H 2.644789 4.594474 5.109626 6.045816 4.134127 35 H 6.391990 4.863344 5.725935 4.887792 6.513147 36 H 6.129252 5.779494 4.314441 6.389365 6.559636 37 H 6.991319 4.636313 5.930453 5.351452 7.578925 38 H 3.677035 5.657199 5.118489 5.617433 3.140620 39 H 4.676562 7.271159 3.372597 7.414517 4.264839 40 H 5.005811 8.508711 2.162030 9.979217 6.286146 41 H 5.754877 9.427749 2.144408 9.833101 5.510598 42 H 1.081211 6.934992 5.133605 8.207320 3.148502 43 H 7.603482 1.080668 9.816032 2.946977 8.462062 44 H 3.134424 8.477100 6.176308 8.510964 1.081432 45 H 9.013533 2.728766 11.340504 2.164407 9.441492 46 H 7.379920 4.037999 8.852396 2.146097 7.047713 47 H 10.755543 5.068602 13.191479 3.407417 10.804198 48 H 9.450229 5.897564 11.144741 3.408387 8.807388 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137923 8.072443 7.516554 8.388427 33 H 5.725551 4.966941 6.829013 6.204642 7.040106 34 H 7.068922 6.511054 8.290293 7.818729 8.626456 35 H 6.226401 4.672855 7.165436 5.859246 7.012558 36 H 7.684388 6.353372 8.742030 7.592898 8.706712 37 H 6.512727 5.538089 7.608089 6.788574 7.732876 38 H 6.938097 5.278474 7.794430 6.355077 7.544662 39 H 8.800237 7.018353 9.686727 8.094057 9.376964 40 H 11.145385 10.239265 12.382394 11.570174 12.582158 41 H 11.211816 9.487207 12.145810 10.566703 11.856789 42 H 9.183131 8.533656 10.303128 9.726910 10.555353 43 H 2.918086 4.319902 4.253430 5.319738 5.296384 44 H 9.627942 8.173402 10.343209 8.998677 10.058143 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357883 3.258344 0.000000 34 H 9.988486 2.601623 1.779663 0.000000 35 H 8.253819 3.058795 4.256966 4.739253 0.000000 36 H 9.985152 2.498108 4.714014 4.523973 1.776346 37 H 9.041038 2.475313 4.855035 4.871368 1.774353 38 H 8.712683 4.031751 2.592358 3.460473 3.481579 39 H 10.525756 4.311677 4.524648 4.584619 3.532023 40 H 13.939631 4.492691 6.144238 4.648626 6.441870 41 H 13.001242 5.798417 6.596812 6.120344 5.549356 42 H 11.829081 4.890920 3.587057 2.544329 6.824865 43 H 6.630526 5.144577 4.654979 5.374501 5.920462 44 H 11.039473 6.955053 4.764170 5.186305 7.108646 45 H 4.580028 6.837081 5.912283 7.075745 6.696481 46 H 4.596277 5.570203 4.496140 6.015796 3.807102 47 H 2.674027 8.950321 7.709088 9.123533 8.187692 48 H 2.674469 8.045964 6.706608 8.351550 6.071903 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814774 0.000000 39 H 3.154010 4.697136 2.411794 0.000000 40 H 4.939453 6.139851 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766568 2.499769 4.298834 42 H 6.393124 7.164719 4.507246 5.345638 4.643434 43 H 6.815850 5.598357 6.650637 8.331593 9.348627 44 H 7.243033 8.325244 3.664403 4.647506 7.102013 45 H 7.999356 6.732968 7.454337 9.302730 11.181038 46 H 5.516884 4.917075 4.383022 6.004413 9.485069 47 H 9.730275 8.526061 8.819299 10.742564 13.283900 48 H 7.835165 7.195792 6.452839 8.072252 11.914021 41 42 43 44 45 41 H 0.000000 42 H 6.217970 0.000000 43 H 10.472934 7.598098 0.000000 44 H 5.773460 4.165658 9.284027 0.000000 45 H 11.648923 9.211104 2.254687 10.087649 0.000000 46 H 8.470154 7.992414 4.791070 7.437526 4.296215 47 H 13.195939 11.108722 4.702320 11.263324 2.453247 48 H 10.512131 10.144004 6.341843 8.983051 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500791757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1275 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003012 -0.000002032 2 9 0.000000411 -0.000002127 -0.000000381 3 9 -0.000000251 0.000001391 0.000000456 4 8 -0.000000293 0.000001373 0.000000615 5 7 0.000000082 -0.000000973 0.000003007 6 7 0.000000035 -0.000000269 -0.000001465 7 7 -0.000000144 0.000000323 0.000003527 8 7 -0.000000006 -0.000001071 0.000005210 9 7 -0.000000374 0.000002190 -0.000000819 10 6 0.000000001 0.000000101 0.000000153 11 6 0.000000091 -0.000000379 -0.000001446 12 6 0.000000221 -0.000001247 0.000001386 13 6 -0.000000119 0.000000434 0.000000217 14 6 -0.000000104 0.000000987 -0.000002619 15 6 0.000000305 -0.000000942 -0.000001586 16 6 0.000000114 -0.000000693 0.000000034 17 6 -0.000000391 0.000001874 0.000000620 18 6 0.000000173 -0.000001191 -0.000001639 19 6 0.000000163 -0.000000404 0.000000129 20 6 -0.000000423 0.000002250 0.000000677 21 6 0.000000211 -0.000001586 0.000003801 22 6 0.000000573 -0.000002623 -0.000001853 23 6 -0.000000321 0.000001089 0.000000288 24 6 0.000000214 -0.000000446 -0.000001400 25 6 -0.000000193 0.000000369 0.000005052 26 6 0.000000387 -0.000001290 -0.000001687 27 6 -0.000000179 0.000001102 -0.000001127 28 6 0.000000159 -0.000000594 -0.000001612 29 6 -0.000000214 0.000001742 -0.000000771 30 6 -0.000000066 0.000000956 -0.000001198 31 6 -0.000000522 0.000001508 -0.000000796 32 1 0.000000307 -0.000001225 -0.000001853 33 1 0.000000243 -0.000001383 0.000001358 34 1 0.000000436 -0.000002309 0.000000971 35 1 -0.000000316 0.000001915 -0.000002267 36 1 -0.000000209 0.000001487 -0.000002538 37 1 -0.000000037 0.000000677 -0.000003782 38 1 -0.000000356 0.000001436 0.000001749 39 1 -0.000000567 0.000002769 0.000000835 40 1 0.000000241 -0.000001298 -0.000000199 41 1 -0.000000712 0.000003375 0.000000938 42 1 0.000000482 -0.000002751 0.000003441 43 1 0.000000782 -0.000003574 -0.000002129 44 1 -0.000000387 0.000001152 0.000005850 45 1 0.000000542 -0.000002456 -0.000002124 46 1 -0.000000331 0.000001688 -0.000000751 47 1 0.000000286 -0.000001262 -0.000001793 48 1 -0.000000591 0.000002914 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005850 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000036 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 21 22 53 DE= -2.82D-11 DEPred=-1.82D-12 R= 1.55D+01 Trust test= 1.55D+01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00081 0.00154 0.00259 0.00368 0.00507 Eigenvalues --- 0.00568 0.00989 0.01257 0.01477 0.01519 Eigenvalues --- 0.01806 0.01903 0.01973 0.02071 0.02074 Eigenvalues --- 0.02136 0.02145 0.02167 0.02174 0.02186 Eigenvalues --- 0.02190 0.02207 0.02212 0.02232 0.02240 Eigenvalues --- 0.02250 0.02269 0.02277 0.02298 0.02482 Eigenvalues --- 0.02517 0.02530 0.02926 0.03887 0.04278 Eigenvalues --- 0.04844 0.04958 0.05519 0.05616 0.05696 Eigenvalues --- 0.05874 0.05931 0.06552 0.06759 0.07016 Eigenvalues --- 0.07325 0.08174 0.08640 0.09386 0.12350 Eigenvalues --- 0.14538 0.15097 0.15857 0.15967 0.15994 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16025 Eigenvalues --- 0.16042 0.16076 0.16118 0.16968 0.17415 Eigenvalues --- 0.17864 0.18853 0.20174 0.22000 0.22247 Eigenvalues --- 0.22728 0.22847 0.23446 0.23905 0.24215 Eigenvalues --- 0.24291 0.24658 0.24877 0.24967 0.25007 Eigenvalues --- 0.25174 0.25662 0.25888 0.26592 0.27316 Eigenvalues --- 0.27926 0.28734 0.29344 0.30345 0.31042 Eigenvalues --- 0.32482 0.32979 0.34047 0.34455 0.34521 Eigenvalues --- 0.34536 0.34624 0.34809 0.35068 0.35396 Eigenvalues --- 0.35417 0.35422 0.35471 0.35482 0.35556 Eigenvalues --- 0.35564 0.35642 0.35756 0.35962 0.36040 Eigenvalues --- 0.36439 0.41364 0.42074 0.42457 0.42766 Eigenvalues --- 0.42999 0.44491 0.45275 0.45631 0.46414 Eigenvalues --- 0.46760 0.47202 0.47596 0.47668 0.47972 Eigenvalues --- 0.48936 0.49188 0.49555 0.50265 0.52510 Eigenvalues --- 0.53450 0.54562 0.56462 0.57167 0.61472 Eigenvalues --- 0.64670 0.67410 1.26584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.95911139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.09177670D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 0.00001 0.00001 0.00662 D2 3.12364 0.00000 0.00000 0.00001 0.00001 3.12364 D3 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D4 3.13422 -0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72786 -0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 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0.00000 0.00000 3.13843 D30 -0.92046 0.00000 0.00000 -0.00000 -0.00000 -0.92046 D31 1.24678 0.00000 0.00000 -0.00000 -0.00000 1.24678 D32 -2.98774 -0.00000 0.00000 -0.00000 -0.00000 -2.98774 D33 -2.99102 0.00000 0.00000 -0.00000 -0.00000 -2.99103 D34 -0.82378 0.00000 0.00000 -0.00000 -0.00000 -0.82379 D35 1.22488 -0.00000 0.00000 -0.00000 -0.00000 1.22488 D36 1.17607 -0.00000 0.00000 -0.00000 -0.00000 1.17607 D37 -2.93987 0.00000 0.00000 -0.00000 -0.00000 -2.93988 D38 -0.89121 -0.00000 0.00000 -0.00000 -0.00000 -0.89121 D39 1.16809 0.00000 0.00000 0.00000 0.00000 1.16809 D40 -0.91639 -0.00000 0.00000 0.00000 0.00000 -0.91638 D41 -3.01735 0.00000 0.00000 0.00000 0.00000 -3.01735 D42 -3.06381 0.00000 0.00000 0.00000 0.00000 -3.06381 D43 1.13490 -0.00000 0.00000 0.00000 0.00000 1.13490 D44 -0.96607 0.00000 0.00000 0.00000 0.00000 -0.96607 D45 -0.95781 0.00000 0.00000 0.00000 0.00000 -0.95780 D46 -3.04228 0.00000 0.00000 0.00000 0.00000 -3.04228 D47 1.13994 0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 -0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 -0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98315 0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 -0.00000 0.00000 -0.00000 -0.00000 1.12619 D55 -0.97610 -0.00000 0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 -0.00000 0.00000 -0.00000 -0.00000 -3.06537 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02295 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 -0.00000 -0.00000 1.06339 D62 -1.02589 -0.00000 0.00000 -0.00000 -0.00000 -1.02589 D63 1.92459 -0.00000 0.00000 -0.00002 -0.00002 1.92457 D64 -1.24467 -0.00000 0.00000 -0.00002 -0.00002 -1.24469 D65 -2.17972 -0.00000 0.00000 -0.00002 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3.13250 D84 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 0.00000 0.00000 0.00000 0.00148 D86 -3.13671 0.00000 0.00000 -0.00001 -0.00001 -3.13673 D87 3.13966 0.00000 0.00000 0.00001 0.00001 3.13967 D88 0.00148 -0.00000 0.00000 -0.00001 -0.00001 0.00147 D89 -3.05750 -0.00000 0.00000 -0.00011 -0.00011 -3.05760 D90 0.08457 -0.00000 0.00000 -0.00011 -0.00011 0.08446 D91 0.08763 -0.00000 0.00000 -0.00011 -0.00011 0.08752 D92 -3.05349 -0.00000 0.00000 -0.00011 -0.00011 -3.05360 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 0.00000 0.00000 -0.00001 -0.00001 -3.13732 D102 0.01069 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00381 0.00000 0.00000 -0.00001 -0.00001 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13810 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D112 -0.00523 0.00000 0.00000 0.00001 0.00001 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000496 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.295549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702316 2.570466 2 9 0 -3.565000 -1.114196 1.737614 3 9 0 -6.999090 -1.095564 -1.435169 4 8 0 -0.862144 0.280436 -1.255484 5 7 0 -2.126967 2.034441 0.725105 6 7 0 1.548485 -1.023539 0.234878 7 7 0 -1.823611 2.734444 -0.388002 8 7 0 -3.505535 3.733542 0.729364 9 7 0 8.645272 0.941818 -1.674444 10 6 0 -1.552606 -0.212109 -0.136550 11 6 0 -0.885700 -1.564371 0.263634 12 6 0 -1.427523 0.802196 1.023187 13 6 0 -3.028600 -0.454405 -0.474307 14 6 0 -0.803183 -2.516026 -0.931006 15 6 0 0.477804 -1.384738 0.873803 16 6 0 -3.962325 -0.889781 0.466339 17 6 0 -3.505765 -0.248677 -1.770255 18 6 0 2.649119 -0.969151 1.059422 19 6 0 -5.297602 -1.112395 0.175607 20 6 0 -4.837407 -0.458834 -2.113377 21 6 0 -3.131538 2.640523 1.374666 22 6 0 2.401408 -1.305517 2.367208 23 6 0 -5.712463 -0.887613 -1.128212 24 6 0 3.944259 -0.567406 0.492916 25 6 0 -2.680164 3.741456 -0.342028 26 6 0 5.121805 -0.587435 1.254850 27 6 0 4.012616 -0.151129 -0.844356 28 6 0 6.331135 -0.200128 0.703352 29 6 0 5.217127 0.237825 -1.407403 30 6 0 6.385661 0.216241 -0.634584 31 6 0 7.631353 0.616171 -1.208097 32 1 0 -1.529118 -2.009812 1.028741 33 1 0 -0.369382 1.031726 1.173184 34 1 0 -1.842822 0.403425 1.948695 35 1 0 -0.146158 -2.103316 -1.697962 36 1 0 -1.793751 -2.677165 -1.363988 37 1 0 -0.405009 -3.482852 -0.612511 38 1 0 -1.058671 1.234951 -1.317579 39 1 0 -2.798052 0.078674 -2.523529 40 1 0 -5.985815 -1.448948 0.941706 41 1 0 -5.195615 -0.296128 -3.123581 42 1 0 -3.545632 2.261270 2.298631 43 1 0 3.084229 -1.338149 3.204187 44 1 0 -2.700323 4.504356 -1.108234 45 1 0 5.100796 -0.913879 2.289313 46 1 0 3.102757 -0.136599 -1.433743 47 1 0 7.236248 -0.220202 1.300846 48 1 0 5.259487 0.559702 -2.442540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600754 4.267208 6.291881 0.000000 5 N 5.063930 3.606526 6.180720 2.932413 0.000000 6 N 2.560063 5.330494 8.709495 3.119722 4.806300 7 N 5.921049 4.728923 6.523121 2.774725 1.349457 8 N 7.144539 4.951834 6.341167 4.780280 2.188015 9 N 9.346243 12.843678 15.778284 9.539597 11.090212 10 C 3.853418 2.894128 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362331 2.389892 3.834729 12 C 3.661494 2.958339 6.378666 2.405043 1.447931 13 C 5.010266 2.369735 4.135110 2.417387 2.906180 14 C 3.915812 4.088312 6.376610 2.815841 5.020146 15 C 1.747397 4.142901 7.830640 3.016974 4.300899 16 C 5.223969 1.350692 3.588875 3.734327 3.462163 17 C 6.250048 3.613555 3.610100 2.744754 3.652469 18 C 2.535535 6.252700 9.966288 4.387394 5.651931 19 C 6.530856 2.332763 2.343063 4.864287 4.500828 20 C 7.395901 4.108364 2.353352 4.133426 4.649719 21 C 5.945878 3.797042 6.067246 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127370 5.861570 23 C 7.490146 3.588300 1.338984 4.990603 4.982866 24 C 3.976185 7.631331 11.124448 5.184327 6.609335 25 C 7.062619 5.355856 6.576081 4.014755 2.087749 26 C 4.699993 8.716141 12.426202 6.546956 7.726549 27 C 4.971361 8.063147 11.067913 4.911066 6.703313 28 C 6.074220 9.991931 13.530335 7.470692 8.748329 29 C 6.288587 9.425754 12.288802 6.081318 7.855643 30 C 6.761533 10.315669 13.472689 7.274636 8.810190 31 C 8.186047 11.705968 14.731988 8.500262 10.048561 32 H 2.768402 2.334405 6.068550 3.302691 4.099464 33 H 3.267953 3.890441 7.435180 2.589533 2.072515 34 H 3.397267 2.305130 6.347016 3.353151 2.058671 35 H 4.379803 4.946718 6.931616 2.527982 5.188052 36 H 4.785282 3.898735 5.440780 3.102751 5.164743 37 H 3.825544 4.595559 7.061007 3.845090 5.932527 38 H 5.197528 4.597215 6.382297 0.976513 2.439876 39 H 6.458064 4.490934 4.495786 2.323011 3.850844 40 H 6.934187 2.570190 2.607899 5.836987 5.203040 41 H 8.351358 5.192241 2.596606 4.754069 5.446148 42 H 5.850896 3.421825 6.093929 4.874069 2.130738 43 H 2.446362 6.812726 11.102063 6.171089 6.684069 44 H 7.997351 6.357251 7.067205 4.608914 3.128953 45 H 4.430975 8.685650 12.661439 7.039079 7.961150 46 H 4.901273 7.447965 10.147262 3.990756 6.060037 47 H 6.773856 10.846978 14.522289 8.507022 9.648041 48 H 7.112383 9.906926 12.410778 6.241912 8.171201 6 7 8 9 10 6 N 0.000000 7 N 5.087381 0.000000 8 N 6.958265 2.252903 0.000000 9 N 7.607399 10.698876 12.697012 0.000000 10 C 3.226941 2.969654 4.486858 10.377542 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579297 2.425268 3.605171 10.428706 1.545785 13 C 4.666537 3.410016 4.383513 11.818167 1.533410 14 C 3.019462 5.376204 7.008326 10.088741 2.549673 15 C 1.298094 4.884294 6.487268 8.866451 2.553124 16 C 5.517290 4.294067 4.653274 12.918560 2.574773 17 C 5.492396 3.693139 4.701719 12.209592 2.546597 18 C 1.376308 5.984727 7.752678 6.861463 4.433729 19 C 6.846921 5.213870 5.196273 14.214296 3.864318 20 C 6.827358 4.717723 5.237468 13.562342 3.841697 21 C 6.052032 2.196928 1.323246 12.283157 3.593648 22 C 2.313833 6.462449 7.935151 7.769897 4.806098 23 C 7.389036 5.365667 5.447586 14.484120 4.329446 24 C 2.452421 6.704219 8.605434 5.392099 5.544185 25 C 6.396833 1.322826 1.352472 11.742180 4.116343 26 C 3.741543 7.872271 9.663228 4.830548 6.828223 27 C 2.828036 6.526587 8.607547 4.831674 5.610384 28 C 4.875573 8.735138 10.594079 3.509015 7.928364 29 C 4.212725 7.539514 9.636941 3.509857 6.902666 30 C 5.068657 8.590360 10.586195 2.591064 7.965401 31 C 6.463134 9.723990 11.726126 1.162565 9.283284 32 H 3.327851 4.960025 6.081280 10.933322 2.142473 33 H 2.963571 2.729713 4.163201 9.454156 2.159293 34 H 4.058862 3.300632 3.916767 11.109325 2.193480 35 H 2.788118 5.285240 7.158647 9.303904 2.827149 36 H 4.057264 5.498996 6.957693 11.052901 2.764283 37 H 3.253064 6.381035 7.968075 10.129807 3.498754 38 H 3.782613 1.922947 4.052169 9.714926 1.932041 39 H 5.264605 3.544450 4.943673 11.507198 2.708018 40 H 7.579331 6.049202 5.749355 15.054192 4.727129 41 H 7.569099 5.295108 5.825787 13.971494 4.711786 42 H 6.403053 3.226026 2.152159 12.889702 4.002482 43 H 3.357720 7.319612 8.675931 7.741091 5.824837 44 H 7.100278 2.102367 2.149252 11.905243 4.950400 45 H 4.105075 8.271982 9.904590 5.631900 7.116534 46 H 2.446776 5.797030 7.957797 5.651583 4.833303 47 H 5.842284 9.677974 11.460566 3.491130 8.905623 48 H 4.842184 7.689012 9.846819 3.492782 7.233111 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901189 3.067790 0.000000 15 C 1.504566 2.904353 3.870115 2.485575 0.000000 16 C 3.156229 3.098078 1.395066 3.818039 4.486174 17 C 3.568262 3.636859 1.396242 3.626176 4.914316 18 C 3.671854 4.444996 5.903709 4.274695 2.218507 19 C 4.435867 4.400178 2.450247 4.836794 5.823828 20 C 4.742192 4.801619 2.440974 4.680278 6.167010 21 C 4.894825 2.531137 3.606643 6.109612 5.429636 22 C 3.911152 4.572697 6.187373 4.755309 2.436552 23 C 5.068814 5.083767 2.796136 5.176065 6.524922 24 C 4.937105 5.568935 7.040529 5.325681 3.581817 25 C 5.633713 3.474503 4.212381 6.559423 6.142383 26 C 6.166606 6.699137 8.332874 6.603251 4.727328 27 C 5.217125 5.830237 7.057453 5.365834 4.119315 28 C 7.357799 7.829669 9.436958 7.676783 5.974431 29 C 6.579116 7.097721 8.327176 6.637378 5.504343 30 C 7.539898 8.008582 9.439479 7.696274 6.304057 31 C 8.914087 9.331477 10.738677 9.001602 7.714350 32 H 1.094437 2.813848 2.631899 2.150312 2.107714 33 H 2.798854 1.093089 3.463272 4.147571 2.578110 34 H 2.761835 1.089980 2.830704 4.230452 3.120613 35 H 2.164542 4.181931 3.539027 1.090978 2.742200 36 H 2.170719 4.235408 2.693891 1.093006 3.440646 37 H 2.163160 4.699221 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758319 3.870534 2.129939 3.639794 4.941121 40 H 5.146288 5.084518 3.426270 5.612965 6.464295 41 H 5.626458 5.709687 3.426319 5.387837 7.025086 42 H 5.084484 2.870896 3.915533 6.385464 5.613515 43 H 4.945540 5.449196 7.188811 5.796481 3.496614 44 H 6.481074 4.457462 5.009884 7.274360 6.979283 45 H 6.353318 6.867819 8.598593 6.913343 4.857718 46 H 4.563705 5.238442 6.214101 4.601172 3.711198 47 H 8.297508 8.728305 10.419843 8.653579 6.871322 48 H 7.042612 7.535660 8.578738 6.964252 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638466 6.812396 0.000000 19 C 1.384575 2.782637 7.997001 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738758 4.286963 6.822398 4.495994 4.968143 22 C 6.654565 7.289047 1.372883 8.007195 8.555289 23 C 2.367611 2.385367 8.643404 1.386571 1.385686 24 C 7.913198 7.792713 1.469597 9.263352 9.160906 25 C 4.872961 4.317709 7.249491 5.538844 5.043194 26 C 9.123299 9.148824 2.509597 10.488298 10.514152 27 C 8.115616 7.575807 2.480455 9.415122 8.945838 28 C 10.319259 10.143258 3.778283 11.676398 11.521164 29 C 9.436352 8.743980 3.759877 10.718607 10.103335 30 C 10.464995 9.967256 4.270428 11.786447 11.340186 31 C 11.810376 11.184783 5.698907 13.117182 12.547715 32 H 2.737017 3.852675 4.305993 3.966695 4.819047 33 H 4.135342 4.487779 3.623230 5.466239 5.743388 34 H 2.891722 4.125677 4.780408 4.168580 5.119713 35 H 4.551922 3.838211 4.086939 5.570418 4.988457 36 H 3.353736 2.998932 5.341284 4.134710 3.840107 37 H 4.532375 4.627628 4.294386 5.493420 5.571663 38 H 4.015975 2.897298 4.925028 5.070323 4.216758 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649055 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668794 4.780926 7.095506 4.354107 5.341672 43 H 7.573029 8.328267 2.219346 8.915063 9.581336 44 H 5.759223 4.866039 7.954529 6.319968 5.496426 45 H 9.244673 9.539155 2.743430 10.612910 10.879275 46 H 7.354792 6.618033 2.667358 8.608613 7.975709 47 H 11.249567 11.172435 4.654134 12.615846 12.549383 48 H 9.777750 8.828085 4.627650 11.004669 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.868032 0.000000 23 C 5.037192 8.844631 0.000000 24 C 7.818900 2.537354 9.797084 0.000000 25 C 2.088739 7.657301 5.589383 7.946471 0.000000 26 C 8.862942 3.025482 11.097317 1.402698 9.064217 27 C 7.984756 3.773956 9.757056 1.402233 7.758728 28 C 9.902633 4.408293 12.201455 2.424119 9.891026 29 C 9.122120 4.955588 10.990927 2.424830 8.705036 30 C 10.024536 5.215436 12.158403 2.801036 9.731491 31 C 11.252044 6.620272 13.428520 4.229534 10.809480 32 H 4.930824 4.211480 4.838610 5.685551 6.023371 33 H 3.202863 3.816500 6.126075 4.650536 3.870170 34 H 2.644789 4.594467 5.109624 6.045834 4.134127 35 H 6.391990 4.863351 5.725932 4.887788 6.513148 36 H 6.129250 5.779499 4.314439 6.389361 6.559636 37 H 6.991320 4.636323 5.930453 5.351441 7.578925 38 H 3.677036 5.657188 5.118488 5.617445 3.140622 39 H 4.676559 7.271154 3.372597 7.414520 4.264835 40 H 5.005809 8.508710 2.162031 9.979223 6.286143 41 H 5.754872 9.427746 2.144408 9.833104 5.510591 42 H 1.081211 6.934981 5.133602 8.207343 3.148501 43 H 7.603469 1.080668 9.816030 2.946979 8.462047 44 H 3.134424 8.477086 6.176302 8.510988 1.081432 45 H 9.013417 2.728762 11.340491 2.164409 9.441368 46 H 7.380108 4.038005 8.852427 2.146097 7.047930 47 H 10.755472 5.068600 13.191469 3.407417 10.804119 48 H 9.450406 5.897570 11.144768 3.408387 8.807597 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137916 8.072447 7.516547 8.388425 33 H 5.725512 4.967044 6.828992 6.204739 7.040146 34 H 7.068893 6.511131 8.290279 7.818803 8.626488 35 H 6.226430 4.672802 7.165456 5.859197 7.012544 36 H 7.684413 6.353328 8.742046 7.592856 8.706699 37 H 6.512768 5.538009 7.608114 6.788498 7.732850 38 H 6.938066 5.278552 7.794411 6.355153 7.544689 39 H 8.800226 7.018378 9.686719 8.094081 9.376973 40 H 11.145380 10.239286 12.382391 11.570195 12.582169 41 H 11.211809 9.487223 12.145805 10.566719 11.856794 42 H 9.183086 8.533766 10.303102 9.727022 10.555400 43 H 2.918082 4.319910 4.253430 5.319746 5.296390 44 H 9.627886 8.173538 10.343174 8.998822 10.058200 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788434 0.000000 33 H 8.357927 3.258343 0.000000 34 H 9.988522 2.601622 1.779663 0.000000 35 H 8.253802 3.058795 4.256970 4.739254 0.000000 36 H 9.985136 2.498108 4.714015 4.523971 1.776346 37 H 9.041008 2.475313 4.855037 4.871368 1.774353 38 H 8.712714 4.031752 2.592358 3.460473 3.481579 39 H 10.525766 4.311680 4.524647 4.584618 3.532022 40 H 13.939643 4.492694 6.144237 4.648625 6.441866 41 H 13.001249 5.798422 6.596811 6.120342 5.549354 42 H 11.829137 4.890920 3.587056 2.544328 6.824865 43 H 6.630531 5.144576 4.654966 5.374492 5.920468 44 H 11.039542 6.955053 4.764170 5.186305 7.108647 45 H 4.580027 6.837095 5.912188 7.075672 6.696540 46 H 4.596277 5.570189 4.496310 6.015917 3.806998 47 H 2.674027 8.950328 7.709036 9.123493 8.187727 48 H 2.674470 8.045952 6.706746 8.351656 6.071825 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980848 4.814775 0.000000 39 H 3.154014 4.697138 2.411792 0.000000 40 H 4.939447 6.139849 6.048507 4.950083 0.000000 41 H 4.509788 6.277785 4.766566 2.499769 4.298834 42 H 6.393122 7.164719 4.507247 5.345636 4.643432 43 H 6.815855 5.598367 6.650626 8.331587 9.348625 44 H 7.243033 8.325244 3.664404 4.647502 7.102010 45 H 7.999410 6.733060 7.454272 9.302710 11.181024 46 H 5.516804 4.916935 4.383163 6.004458 9.485102 47 H 9.730307 8.526114 8.819257 10.742548 13.283890 48 H 7.835097 7.195677 6.452954 8.072290 11.914051 41 42 43 44 45 41 H 0.000000 42 H 6.217967 0.000000 43 H 10.472930 7.598086 0.000000 44 H 5.773452 4.165658 9.284012 0.000000 45 H 11.648911 9.210992 2.254671 10.087520 0.000000 46 H 8.470181 7.992588 4.791081 7.437752 4.296216 47 H 13.195928 11.108655 4.702315 11.263239 2.453245 48 H 10.512155 10.144168 6.341854 8.983276 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758348 0.0625080 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1493433753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1634 1436. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2424 759. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002655 -0.000001918 2 9 0.000000430 -0.000002140 -0.000000386 3 9 -0.000000206 0.000001396 0.000000473 4 8 -0.000000347 0.000001360 0.000000660 5 7 0.000000189 -0.000001079 0.000002957 6 7 0.000000173 -0.000000008 -0.000001493 7 7 -0.000000108 0.000000494 0.000003785 8 7 0.000000231 -0.000000763 0.000005325 9 7 -0.000000353 0.000002189 -0.000000811 10 6 -0.000000000 0.000000164 0.000000093 11 6 0.000000117 -0.000000452 -0.000001476 12 6 0.000000191 -0.000001195 0.000001462 13 6 -0.000000060 0.000000414 0.000000322 14 6 -0.000000122 0.000001000 -0.000002577 15 6 0.000000234 -0.000001286 -0.000001586 16 6 0.000000044 -0.000000684 -0.000000055 17 6 -0.000000386 0.000001854 0.000000622 18 6 0.000000206 -0.000001094 -0.000001630 19 6 0.000000243 -0.000000399 0.000000156 20 6 -0.000000427 0.000002251 0.000000682 21 6 0.000000100 -0.000001775 0.000003730 22 6 0.000000644 -0.000002857 -0.000002003 23 6 -0.000000378 0.000001070 0.000000281 24 6 0.000000147 -0.000000420 -0.000001424 25 6 -0.000000443 0.000000194 0.000004720 26 6 0.000000222 -0.000001349 -0.000001676 27 6 -0.000000211 0.000001071 -0.000000945 28 6 0.000000268 -0.000000644 -0.000001471 29 6 -0.000000456 0.000001783 -0.000000932 30 6 -0.000000210 0.000000878 -0.000001057 31 6 -0.000000200 0.000001630 -0.000000965 32 1 0.000000256 -0.000001192 -0.000001859 33 1 0.000000244 -0.000001403 0.000001348 34 1 0.000000465 -0.000002310 0.000000947 35 1 -0.000000303 0.000001918 -0.000002287 36 1 -0.000000209 0.000001481 -0.000002556 37 1 -0.000000034 0.000000674 -0.000003767 38 1 -0.000000344 0.000001388 0.000001772 39 1 -0.000000583 0.000002766 0.000000818 40 1 0.000000219 -0.000001289 -0.000000229 41 1 -0.000000705 0.000003373 0.000000936 42 1 0.000000487 -0.000002806 0.000003469 43 1 0.000000758 -0.000003639 -0.000002143 44 1 -0.000000371 0.000001162 0.000005852 45 1 0.000000546 -0.000002462 -0.000002147 46 1 -0.000000321 0.000001724 -0.000000748 47 1 0.000000319 -0.000001276 -0.000001815 48 1 -0.000000556 0.000002945 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005852 RMS 0.000001600 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 0.000000045 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 21 22 54 DE= -3.68D-11 DEPred=-2.30D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00073 0.00204 0.00275 0.00364 0.00506 Eigenvalues --- 0.00566 0.00990 0.01251 0.01481 0.01519 Eigenvalues --- 0.01805 0.01908 0.01973 0.02072 0.02074 Eigenvalues --- 0.02136 0.02145 0.02165 0.02175 0.02187 Eigenvalues --- 0.02191 0.02206 0.02212 0.02234 0.02241 Eigenvalues --- 0.02251 0.02269 0.02277 0.02297 0.02480 Eigenvalues --- 0.02517 0.02530 0.02925 0.03886 0.04412 Eigenvalues --- 0.04857 0.04958 0.05517 0.05614 0.05694 Eigenvalues --- 0.05875 0.05944 0.06550 0.06755 0.07018 Eigenvalues --- 0.07373 0.08194 0.08610 0.09382 0.12337 Eigenvalues --- 0.14421 0.15052 0.15861 0.15968 0.15999 Eigenvalues --- 0.16003 0.16003 0.16007 0.16009 0.16026 Eigenvalues --- 0.16042 0.16073 0.16119 0.16927 0.17419 Eigenvalues --- 0.17867 0.18854 0.20262 0.21952 0.22196 Eigenvalues --- 0.22674 0.22794 0.23426 0.23899 0.24161 Eigenvalues --- 0.24261 0.24669 0.24895 0.24979 0.25008 Eigenvalues --- 0.25172 0.25664 0.25877 0.26572 0.27286 Eigenvalues --- 0.27925 0.28709 0.29350 0.30260 0.31006 Eigenvalues --- 0.32475 0.32982 0.33852 0.34453 0.34504 Eigenvalues --- 0.34537 0.34620 0.34801 0.35059 0.35390 Eigenvalues --- 0.35416 0.35425 0.35448 0.35477 0.35555 Eigenvalues --- 0.35561 0.35638 0.35726 0.35953 0.36040 Eigenvalues --- 0.36376 0.41258 0.41978 0.42452 0.42749 Eigenvalues --- 0.42988 0.44365 0.45272 0.45628 0.46405 Eigenvalues --- 0.46762 0.47124 0.47596 0.47661 0.47906 Eigenvalues --- 0.48900 0.49159 0.49424 0.50191 0.52466 Eigenvalues --- 0.53456 0.54496 0.56483 0.57174 0.61301 Eigenvalues --- 0.64724 0.67398 1.26578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.95002151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60949 0.39051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 0.00000 -0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 -0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87370 0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 -0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94431 -0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 -0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 -0.00000 0.00000 0.00000 1.89143 A36 1.98252 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.410245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702344 2.570465 2 9 0 -3.564996 -1.114174 1.737626 3 9 0 -6.999098 -1.095558 -1.435146 4 8 0 -0.862145 0.280412 -1.255498 5 7 0 -2.126947 2.034443 0.725081 6 7 0 1.548479 -1.023542 0.234882 7 7 0 -1.823592 2.734434 -0.388033 8 7 0 -3.505502 3.733555 0.729333 9 7 0 8.645254 0.941873 -1.674425 10 6 0 -1.552605 -0.212118 -0.136556 11 6 0 -0.885705 -1.564380 0.263638 12 6 0 -1.427509 0.802196 1.023172 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803192 -2.516045 -0.930995 15 6 0 0.477800 -1.384750 0.873806 16 6 0 -3.962325 -0.889771 0.466349 17 6 0 -3.505769 -0.248694 -1.770253 18 6 0 2.649115 -0.969162 1.059424 19 6 0 -5.297604 -1.112381 0.175624 20 6 0 -4.837414 -0.458847 -2.113369 21 6 0 -3.131511 2.640538 1.374642 22 6 0 2.401409 -1.305544 2.367206 23 6 0 -5.712468 -0.887610 -1.128196 24 6 0 3.944252 -0.567406 0.492920 25 6 0 -2.680138 3.741452 -0.342064 26 6 0 5.121808 -0.587487 1.254838 27 6 0 4.012597 -0.151064 -0.844332 28 6 0 6.331135 -0.200166 0.703344 29 6 0 5.217104 0.237904 -1.407375 30 6 0 6.385648 0.216269 -0.634572 31 6 0 7.631337 0.616214 -1.208081 32 1 0 -1.529125 -2.009812 1.028748 33 1 0 -0.369367 1.031720 1.173162 34 1 0 -1.842807 0.403436 1.948685 35 1 0 -0.146163 -2.103345 -1.697952 36 1 0 -1.793760 -2.677181 -1.363977 37 1 0 -0.405025 -3.482871 -0.612491 38 1 0 -1.058666 1.234928 -1.317600 39 1 0 -2.798057 0.078645 -2.523534 40 1 0 -5.985817 -1.448922 0.941729 41 1 0 -5.195624 -0.296150 -3.123574 42 1 0 -3.545601 2.261297 2.298613 43 1 0 3.084231 -1.338182 3.204184 44 1 0 -2.700296 4.504345 -1.108277 45 1 0 5.100808 -0.913986 2.289284 46 1 0 3.102730 -0.136495 -1.433706 47 1 0 7.236256 -0.220281 1.300825 48 1 0 5.259455 0.559833 -2.442497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063949 3.606525 6.180724 2.932413 0.000000 6 N 2.560063 5.330487 8.709492 3.119717 4.806280 7 N 5.921069 4.728922 6.523125 2.774725 1.349458 8 N 7.144558 4.951835 6.341176 4.780281 2.188015 9 N 9.346242 12.843661 15.778280 9.539584 11.090160 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088318 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830639 3.016978 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250052 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387396 5.651920 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945896 3.797042 6.067253 4.199744 1.341055 22 C 1.710911 6.002581 10.142559 5.127380 5.861578 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631321 11.124446 5.184324 6.609310 25 C 7.062640 5.355856 6.576086 4.014755 2.087750 26 C 4.699993 8.716138 12.426203 6.546964 7.726552 27 C 4.971360 8.063126 11.067907 4.911042 6.703246 28 C 6.074220 9.991925 13.530335 7.470696 8.748320 29 C 6.288586 9.425733 12.288796 6.081295 7.855572 30 C 6.761532 10.315655 13.472685 7.274625 8.810147 31 C 8.186046 11.705952 14.731984 8.500250 10.048512 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267975 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946724 6.931625 2.527982 5.188052 36 H 4.785275 3.898745 5.440785 3.102745 5.164744 37 H 3.825527 4.595562 7.061007 3.845089 5.932527 38 H 5.197545 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850848 40 H 6.934185 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850911 3.421825 6.093937 4.874069 2.130738 43 H 2.446362 6.812723 11.102062 6.171101 6.684081 44 H 7.997372 6.357250 7.067211 4.608914 3.128953 45 H 4.430975 8.685653 12.661441 7.039097 7.961182 46 H 4.901272 7.447937 10.147252 3.990714 6.059938 47 H 6.773856 10.846976 14.522291 8.507031 9.648048 48 H 7.112382 9.906900 12.410769 6.241877 8.171105 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698823 12.696945 0.000000 10 C 3.226933 2.969654 4.486859 10.377526 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428667 1.545785 13 C 4.666532 3.410017 4.383517 11.818155 1.533410 14 C 3.019469 5.376203 7.008328 10.088757 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294067 4.653277 12.918548 2.574774 17 C 5.492393 3.693143 4.701726 12.209586 2.546597 18 C 1.376308 5.984719 7.752665 6.861463 4.433726 19 C 6.846917 5.213872 5.196279 14.214286 3.864318 20 C 6.827356 4.717727 5.237478 13.562338 3.841697 21 C 6.052011 2.196928 1.323246 12.283096 3.593649 22 C 2.313833 6.462461 7.935158 7.769895 4.806103 23 C 7.389034 5.365670 5.447594 14.484114 4.329446 24 C 2.452421 6.704197 8.605405 5.392099 5.544177 25 C 6.396814 1.322826 1.352472 11.742117 4.116343 26 C 3.741541 7.872278 9.663231 4.830548 6.828225 27 C 2.828037 6.526516 8.607467 4.831674 5.610360 28 C 4.875571 8.735133 10.594067 3.509015 7.928362 29 C 4.212726 7.539438 9.636854 3.509857 6.902641 30 C 5.068657 8.590318 10.586141 2.591064 7.965387 31 C 6.463134 9.723940 11.726064 1.162565 9.283269 32 H 3.327852 4.960026 6.081281 10.933324 2.142472 33 H 2.963546 2.729714 4.163200 9.454111 2.159293 34 H 4.058843 3.300632 3.916767 11.109287 2.193480 35 H 2.788124 5.285240 7.158650 9.303919 2.827150 36 H 4.057270 5.498994 6.957696 11.052916 2.764282 37 H 3.253079 6.381034 7.968077 10.129838 3.498754 38 H 3.782604 1.922947 4.052169 9.714899 1.932041 39 H 5.264603 3.544454 4.943681 11.507194 2.708017 40 H 7.579327 6.049203 5.749360 15.054182 4.727129 41 H 7.569098 5.295113 5.825798 13.971494 4.711786 42 H 6.403031 3.226026 2.152159 12.889642 4.002482 43 H 3.357720 7.319628 8.675943 7.741089 5.824844 44 H 7.100261 2.102367 2.149253 11.905176 4.950400 45 H 4.105072 8.272020 9.904628 5.631900 7.116546 46 H 2.446779 5.796922 7.957685 5.651584 4.833265 47 H 5.842282 9.677986 11.460575 3.491130 8.905627 48 H 4.842186 7.688905 9.846699 3.492782 7.233079 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823826 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572703 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568914 7.040524 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166604 6.699138 8.332876 6.603244 4.727327 27 C 5.217127 5.830183 7.057436 5.365861 4.119316 28 C 7.357798 7.829660 9.436957 7.676782 5.974430 29 C 6.579118 7.097667 8.327159 6.637405 5.504343 30 C 7.539898 8.008549 9.439470 7.696287 6.304057 31 C 8.914087 9.331440 10.738666 9.001617 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353314 6.867842 8.598601 6.913321 4.857715 46 H 4.563709 5.238364 6.214076 4.601217 3.711200 47 H 8.297506 8.728309 10.419846 8.653570 6.871321 48 H 7.042615 7.535588 8.578715 6.964291 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286968 6.822384 4.495999 4.968150 22 C 6.654564 7.289050 1.372883 8.007193 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792711 1.469597 9.263346 9.160905 25 C 4.872962 4.317714 7.249482 5.538847 5.043200 26 C 9.123298 9.148828 2.509597 10.488297 10.514155 27 C 8.115599 7.575796 2.480455 9.415109 8.945830 28 C 10.319255 10.143260 3.778283 11.676395 11.521166 29 C 9.436335 8.743968 3.759877 10.718594 10.103327 30 C 10.464984 9.967251 4.270428 11.786438 11.340183 31 C 11.810364 11.184777 5.698907 13.117172 12.547711 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780394 4.168581 5.119715 35 H 4.551929 3.838217 4.086939 5.570426 4.988465 36 H 3.353745 2.998931 5.341286 4.134719 3.840107 37 H 4.532378 4.627627 4.294391 5.493422 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216758 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866010 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668798 4.780932 7.095489 4.354113 5.341680 43 H 7.573028 8.328272 2.219346 8.915062 9.581339 44 H 5.759224 4.866044 7.954521 6.319971 5.496432 45 H 9.244677 9.539163 2.743429 10.612912 10.879281 46 H 7.354769 6.618014 2.667357 8.608595 7.975696 47 H 11.249568 11.172440 4.654134 12.615846 12.549387 48 H 9.777728 8.828068 4.627650 11.004652 10.153462 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037199 8.844631 0.000000 24 C 7.818872 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589387 7.946446 0.000000 26 C 8.862943 3.025482 11.097318 1.402697 9.064225 27 C 7.984683 3.773955 9.757047 1.402233 7.758650 28 C 9.902621 4.408293 12.201455 2.424119 9.891019 29 C 9.122041 4.955587 10.990918 2.424830 8.704951 30 C 10.024487 5.215434 12.158398 2.801036 9.731441 31 C 11.251988 6.620271 13.428515 4.229534 10.809422 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650510 3.870171 34 H 2.644789 4.594468 5.109626 6.045811 4.134127 35 H 6.391992 4.863345 5.725940 4.887793 6.513149 36 H 6.129254 5.779495 4.314444 6.389366 6.559636 37 H 6.991320 4.636315 5.930454 5.351456 7.578925 38 H 3.677036 5.657201 5.118488 5.617436 3.140621 39 H 4.676565 7.271160 3.372597 7.414520 4.264840 40 H 5.005813 8.508707 2.162030 9.979217 6.286145 41 H 5.754880 9.427749 2.144408 9.833104 5.510598 42 H 1.081211 6.934983 5.133609 8.207313 3.148502 43 H 7.603478 1.080668 9.816030 2.946978 8.462063 44 H 3.134424 8.477098 6.176307 8.510965 1.081432 45 H 9.013450 2.728763 11.340495 2.164408 9.441410 46 H 7.380006 4.038002 8.852414 2.146097 7.047816 47 H 10.755478 5.068601 13.191472 3.407417 10.804132 48 H 9.450301 5.897568 11.144756 3.408387 8.807477 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725513 4.966978 6.828982 6.204673 7.040106 34 H 7.068890 6.511080 8.290267 7.818752 8.626455 35 H 6.226420 4.672830 7.165451 5.859225 7.012556 36 H 7.684406 6.353351 8.742044 7.592880 8.706710 37 H 6.512760 5.538056 7.608115 6.788545 7.732876 38 H 6.938076 5.278510 7.794413 6.355109 7.544668 39 H 8.800232 7.018368 9.686724 8.094071 9.376969 40 H 11.145377 10.239274 12.382387 11.570182 12.582159 41 H 11.211814 9.487219 12.145809 10.566715 11.856794 42 H 9.183083 8.533695 10.303087 9.726946 10.555351 43 H 2.918083 4.319907 4.253430 5.319743 5.296388 44 H 9.627896 8.173459 10.343169 8.998733 10.058150 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357884 3.258345 0.000000 34 H 9.988486 2.601624 1.779663 0.000000 35 H 8.253816 3.058795 4.256964 4.739252 0.000000 36 H 9.985150 2.498109 4.714013 4.523974 1.776346 37 H 9.041036 2.475312 4.855034 4.871368 1.774353 38 H 8.712690 4.031751 2.592359 3.460473 3.481579 39 H 10.525762 4.311676 4.524648 4.584619 3.532026 40 H 13.939632 4.492691 6.144238 4.648626 6.441874 41 H 13.001248 5.798416 6.596812 6.120344 5.549361 42 H 11.829081 4.890921 3.587055 2.544328 6.824867 43 H 6.630529 5.144576 4.654979 5.374497 5.920461 44 H 11.039482 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837090 5.912218 7.075691 6.696517 46 H 4.596277 5.570195 4.496214 6.015848 3.807049 47 H 2.674027 8.950327 7.709040 9.123493 8.187716 48 H 2.674470 8.045957 6.706661 8.351590 6.071866 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154007 4.697136 2.411793 0.000000 40 H 4.939458 6.139853 6.048506 4.950083 0.000000 41 H 4.509786 6.277783 4.766566 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345642 4.643437 43 H 6.815850 5.598357 6.650641 8.331594 9.348622 44 H 7.243032 8.325245 3.664404 4.647508 7.102011 45 H 7.999391 6.733028 7.454299 9.302720 11.181025 46 H 5.516843 4.917008 4.383092 6.004439 9.485085 47 H 9.730299 8.526103 8.819269 10.742556 13.283889 48 H 7.835132 7.195742 6.452891 8.072274 11.914034 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598091 0.000000 44 H 5.773460 4.165658 9.284029 0.000000 45 H 11.648917 9.211021 2.254677 10.087565 0.000000 46 H 8.470172 7.992491 4.791076 7.437635 4.296215 47 H 13.195934 11.108657 4.702317 11.263255 2.453246 48 H 10.512147 10.144068 6.341850 8.983148 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498837577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3270 567. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002926 -0.000002072 2 9 0.000000449 -0.000002133 -0.000000322 3 9 -0.000000283 0.000001389 0.000000435 4 8 -0.000000306 0.000001399 0.000000606 5 7 0.000000148 -0.000000836 0.000002747 6 7 0.000000143 -0.000000227 -0.000001482 7 7 -0.000000275 0.000000285 0.000003858 8 7 -0.000000137 -0.000000815 0.000005194 9 7 -0.000000329 0.000002182 -0.000000831 10 6 -0.000000063 0.000000096 0.000000310 11 6 0.000000122 -0.000000347 -0.000001506 12 6 0.000000172 -0.000001167 0.000001358 13 6 -0.000000072 0.000000398 0.000000275 14 6 -0.000000126 0.000001007 -0.000002591 15 6 0.000000090 -0.000001062 -0.000001488 16 6 0.000000090 -0.000000672 -0.000000130 17 6 -0.000000371 0.000001889 0.000000651 18 6 0.000000421 -0.000001160 -0.000001532 19 6 0.000000078 -0.000000394 -0.000000005 20 6 -0.000000508 0.000002225 0.000000681 21 6 0.000000394 -0.000001898 0.000003828 22 6 0.000000544 -0.000002622 -0.000001967 23 6 -0.000000185 0.000001070 0.000000453 24 6 0.000000077 -0.000000447 -0.000001498 25 6 -0.000000018 0.000000191 0.000004866 26 6 0.000000287 -0.000001282 -0.000001727 27 6 -0.000000147 0.000001057 -0.000000971 28 6 0.000000217 -0.000000569 -0.000001664 29 6 -0.000000257 0.000001729 -0.000000763 30 6 -0.000000067 0.000000941 -0.000001168 31 6 -0.000000555 0.000001526 -0.000000802 32 1 0.000000319 -0.000001243 -0.000001858 33 1 0.000000204 -0.000001395 0.000001361 34 1 0.000000456 -0.000002304 0.000000955 35 1 -0.000000315 0.000001907 -0.000002276 36 1 -0.000000215 0.000001477 -0.000002549 37 1 -0.000000023 0.000000659 -0.000003790 38 1 -0.000000322 0.000001462 0.000001729 39 1 -0.000000579 0.000002777 0.000000814 40 1 0.000000276 -0.000001294 -0.000000205 41 1 -0.000000698 0.000003382 0.000000933 42 1 0.000000417 -0.000002758 0.000003517 43 1 0.000000771 -0.000003582 -0.000002139 44 1 -0.000000420 0.000001198 0.000005848 45 1 0.000000552 -0.000002461 -0.000002083 46 1 -0.000000313 0.000001704 -0.000000770 47 1 0.000000282 -0.000001267 -0.000001785 48 1 -0.000000581 0.000002911 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001598 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 0.000000039 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 21 22 55 DE= 5.50D-11 DEPred=-1.41D-11 R=-3.90D+00 Trust test=-3.90D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00076 0.00128 0.00274 0.00369 0.00504 Eigenvalues --- 0.00572 0.00988 0.01256 0.01485 0.01520 Eigenvalues --- 0.01807 0.01906 0.01972 0.02072 0.02074 Eigenvalues --- 0.02136 0.02145 0.02168 0.02175 0.02187 Eigenvalues --- 0.02190 0.02207 0.02212 0.02232 0.02241 Eigenvalues --- 0.02250 0.02269 0.02277 0.02299 0.02481 Eigenvalues --- 0.02518 0.02531 0.02927 0.03879 0.04307 Eigenvalues --- 0.04851 0.04962 0.05522 0.05617 0.05698 Eigenvalues --- 0.05887 0.05945 0.06556 0.06763 0.07019 Eigenvalues --- 0.07365 0.08193 0.08669 0.09390 0.12370 Eigenvalues --- 0.14596 0.15164 0.15869 0.15968 0.15989 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16014 Eigenvalues --- 0.16045 0.16076 0.16120 0.16982 0.17437 Eigenvalues --- 0.17867 0.18852 0.20406 0.22014 0.22275 Eigenvalues --- 0.22738 0.22880 0.23446 0.23927 0.24234 Eigenvalues --- 0.24301 0.24672 0.24868 0.24971 0.25004 Eigenvalues --- 0.25170 0.25668 0.25890 0.26628 0.27383 Eigenvalues --- 0.27934 0.28792 0.29363 0.30381 0.31005 Eigenvalues --- 0.32503 0.33008 0.34147 0.34456 0.34524 Eigenvalues --- 0.34538 0.34633 0.34815 0.35098 0.35398 Eigenvalues --- 0.35419 0.35425 0.35480 0.35545 0.35557 Eigenvalues --- 0.35579 0.35655 0.35747 0.35962 0.36043 Eigenvalues --- 0.36476 0.41441 0.42100 0.42484 0.42794 Eigenvalues --- 0.42970 0.44595 0.45303 0.45623 0.46419 Eigenvalues --- 0.46774 0.47197 0.47587 0.47663 0.47973 Eigenvalues --- 0.48963 0.49194 0.49366 0.50328 0.52643 Eigenvalues --- 0.53463 0.54563 0.56473 0.57267 0.61602 Eigenvalues --- 0.64881 0.67485 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.53057278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44055 0.55945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 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-0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.275571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702334 2.570465 2 9 0 -3.564998 -1.114185 1.737620 3 9 0 -6.999095 -1.095561 -1.435156 4 8 0 -0.862145 0.280423 -1.255492 5 7 0 -2.126955 2.034442 0.725093 6 7 0 1.548482 -1.023539 0.234880 7 7 0 -1.823598 2.734440 -0.388017 8 7 0 -3.505516 3.733549 0.729348 9 7 0 8.645262 0.941847 -1.674434 10 6 0 -1.552606 -0.212113 -0.136553 11 6 0 -0.885703 -1.564376 0.263636 12 6 0 -1.427515 0.802196 1.023179 13 6 0 -3.028601 -0.454407 -0.474305 14 6 0 -0.803188 -2.516036 -0.931001 15 6 0 0.477802 -1.384745 0.873805 16 6 0 -3.962325 -0.889776 0.466344 17 6 0 -3.505767 -0.248685 -1.770254 18 6 0 2.649116 -0.969157 1.059423 19 6 0 -5.297603 -1.112388 0.175616 20 6 0 -4.837411 -0.458840 -2.113372 21 6 0 -3.131523 2.640531 1.374654 22 6 0 2.401409 -1.305536 2.367206 23 6 0 -5.712466 -0.887611 -1.128203 24 6 0 3.944255 -0.567406 0.492919 25 6 0 -2.680148 3.741455 -0.342046 26 6 0 5.121805 -0.587456 1.254846 27 6 0 4.012606 -0.151099 -0.844345 28 6 0 6.331133 -0.200142 0.703349 29 6 0 5.217115 0.237862 -1.407389 30 6 0 6.385654 0.216256 -0.634578 31 6 0 7.631344 0.616194 -1.208088 32 1 0 -1.529122 -2.009812 1.028744 33 1 0 -0.369373 1.031722 1.173173 34 1 0 -1.842813 0.403431 1.948690 35 1 0 -0.146160 -2.103331 -1.697957 36 1 0 -1.793756 -2.677173 -1.363983 37 1 0 -0.405018 -3.482862 -0.612501 38 1 0 -1.058668 1.234939 -1.317590 39 1 0 -2.798055 0.078660 -2.523531 40 1 0 -5.985816 -1.448935 0.941717 41 1 0 -5.195620 -0.296138 -3.123577 42 1 0 -3.545616 2.261284 2.298621 43 1 0 3.084231 -1.338175 3.204184 44 1 0 -2.700306 4.504352 -1.108255 45 1 0 5.100801 -0.913925 2.289301 46 1 0 3.102743 -0.136553 -1.433725 47 1 0 7.236250 -0.220233 1.300837 48 1 0 5.259471 0.559763 -2.442520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600762 4.267208 6.291880 0.000000 5 N 5.063941 3.606527 6.180723 2.932412 0.000000 6 N 2.560063 5.330490 8.709493 3.119719 4.806287 7 N 5.921061 4.728924 6.523126 2.774726 1.349457 8 N 7.144550 4.951836 6.341174 4.780280 2.188015 9 N 9.346243 12.843669 15.778282 9.539590 11.090183 10 C 3.853425 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661505 2.958340 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915807 4.088315 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252696 9.966287 4.387395 5.651924 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945890 3.797043 6.067250 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127377 5.861576 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631325 11.124447 5.184326 6.609320 25 C 7.062632 5.355858 6.576086 4.014755 2.087749 26 C 4.699993 8.716138 12.426202 6.546959 7.726547 27 C 4.971361 8.063136 11.067910 4.911055 6.703279 28 C 6.074220 9.991927 13.530335 7.470693 8.748320 29 C 6.288587 9.425743 12.288799 6.081307 7.855606 30 C 6.761533 10.315661 13.472686 7.274630 8.810165 31 C 8.186047 11.705959 14.731986 8.500256 10.048533 32 H 2.768401 2.334404 6.068547 3.302691 4.099464 33 H 3.267966 3.890441 7.435181 2.589533 2.072515 34 H 3.397276 2.305131 6.347017 3.353151 2.058671 35 H 4.379797 4.946721 6.931622 2.527982 5.188053 36 H 4.785277 3.898740 5.440782 3.102748 5.164744 37 H 3.825533 4.595560 7.061006 3.845090 5.932527 38 H 5.197538 4.597215 6.382297 0.976513 2.439876 39 H 6.458067 4.490934 4.495786 2.323011 3.850846 40 H 6.934186 2.570190 2.607899 5.836986 5.203043 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850906 3.421825 6.093933 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171098 6.684078 44 H 7.997364 6.357252 7.067211 4.608914 3.128953 45 H 4.430975 8.685650 12.661439 7.039087 7.961160 46 H 4.901272 7.447951 10.147257 3.990737 6.059989 47 H 6.773856 10.846976 14.522290 8.507025 9.648039 48 H 7.112382 9.906913 12.410774 6.241895 8.171153 6 7 8 9 10 6 N 0.000000 7 N 5.087370 0.000000 8 N 6.958252 2.252903 0.000000 9 N 7.607399 10.698845 12.696974 0.000000 10 C 3.226936 2.969655 4.486858 10.377534 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579285 2.425268 3.605171 10.428684 1.545785 13 C 4.666534 3.410018 4.383516 11.818160 1.533410 14 C 3.019466 5.376204 7.008328 10.088749 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294069 4.653277 12.918553 2.574774 17 C 5.492394 3.693143 4.701723 12.209589 2.546597 18 C 1.376308 5.984722 7.752670 6.861463 4.433728 19 C 6.846918 5.213874 5.196278 14.214291 3.864318 20 C 6.827357 4.717727 5.237474 13.562340 3.841697 21 C 6.052019 2.196928 1.323246 12.283123 3.593648 22 C 2.313833 6.462457 7.935157 7.769896 4.806102 23 C 7.389034 5.365671 5.447592 14.484117 4.329446 24 C 2.452421 6.704205 8.605417 5.392099 5.544181 25 C 6.396821 1.322826 1.352472 11.742145 4.116343 26 C 3.741543 7.872269 9.663224 4.830548 6.828223 27 C 2.828036 6.526550 8.607506 4.831674 5.610372 28 C 4.875572 8.735130 10.594068 3.509015 7.928362 29 C 4.212725 7.539474 9.636896 3.509857 6.902653 30 C 5.068657 8.590335 10.586164 2.591064 7.965393 31 C 6.463134 9.723961 11.726091 1.162565 9.283276 32 H 3.327852 4.960026 6.081280 10.933323 2.142472 33 H 2.963555 2.729713 4.163201 9.454131 2.159293 34 H 4.058851 3.300632 3.916767 11.109304 2.193480 35 H 2.788121 5.285241 7.158649 9.303911 2.827150 36 H 4.057268 5.498996 6.957695 11.052908 2.764282 37 H 3.253073 6.381035 7.968076 10.129824 3.498754 38 H 3.782607 1.922947 4.052169 9.714911 1.932041 39 H 5.264604 3.544453 4.943677 11.507196 2.708017 40 H 7.579329 6.049205 5.749360 15.054187 4.727129 41 H 7.569098 5.295113 5.825793 13.971493 4.711786 42 H 6.403039 3.226026 2.152159 12.889669 4.002481 43 H 3.357720 7.319623 8.675941 7.741090 5.824842 44 H 7.100266 2.102367 2.149253 11.905205 4.950401 45 H 4.105074 8.271995 9.904602 5.631900 7.116539 46 H 2.446777 5.796977 7.957742 5.651584 4.833285 47 H 5.842283 9.677974 11.460564 3.491130 8.905624 48 H 4.842185 7.688958 9.846759 3.492782 7.233095 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818041 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671854 4.444989 5.903708 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572702 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568923 7.040526 5.325685 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166605 6.699134 8.332874 6.603249 4.727328 27 C 5.217126 5.830209 7.057445 5.365847 4.119316 28 C 7.357799 7.829662 9.436957 7.676784 5.974431 29 C 6.579116 7.097693 8.327167 6.637391 5.504343 30 C 7.539898 8.008564 9.439474 7.696281 6.304057 31 C 8.914087 9.331457 10.738671 9.001610 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758319 3.870535 2.129939 3.639794 4.941122 40 H 5.146288 5.084519 3.426270 5.612968 6.464294 41 H 5.626457 5.709688 3.426319 5.387838 7.025086 42 H 5.084483 2.870895 3.915533 6.385464 5.613512 43 H 4.945540 5.449203 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353316 6.867827 8.598596 6.913334 4.857717 46 H 4.563707 5.238404 6.214089 4.601193 3.711199 47 H 8.297507 8.728303 10.419843 8.653576 6.871322 48 H 7.042613 7.535624 8.578726 6.964270 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286965 6.822390 4.495998 4.968146 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913194 7.792712 1.469597 9.263349 9.160906 25 C 4.872963 4.317712 7.249485 5.538848 5.043199 26 C 9.123297 9.148825 2.509597 10.488297 10.514153 27 C 8.115607 7.575802 2.480454 9.415116 8.945834 28 C 10.319256 10.143258 3.778283 11.676396 11.521164 29 C 9.436343 8.743974 3.759877 10.718600 10.103331 30 C 10.464989 9.967253 4.270428 11.786442 11.340184 31 C 11.810370 11.184780 5.698907 13.117176 12.547712 32 H 2.737015 3.852672 4.305993 3.966692 4.819044 33 H 4.135343 4.487780 3.623222 5.466240 5.743388 34 H 2.891723 4.125677 4.780400 4.168582 5.119714 35 H 4.551926 3.838216 4.086938 5.570423 4.988462 36 H 3.353741 2.998932 5.341285 4.134715 3.840107 37 H 4.532376 4.627628 4.294389 5.493420 5.571663 38 H 4.015976 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780928 7.095496 4.354110 5.341675 43 H 7.573029 8.328271 2.219346 8.915063 9.581338 44 H 5.759225 4.866042 7.954524 6.319972 5.496431 45 H 9.244674 9.539158 2.743430 10.612910 10.879278 46 H 7.354781 6.618024 2.667357 8.608604 7.975703 47 H 11.249566 11.172437 4.654134 12.615845 12.549384 48 H 9.777738 8.828076 4.627650 11.004660 10.153468 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037196 8.844632 0.000000 24 C 7.818884 2.537354 9.797082 0.000000 25 C 2.088739 7.657309 5.589387 7.946456 0.000000 26 C 8.862939 3.025482 11.097317 1.402697 9.064216 27 C 7.984719 3.773956 9.757052 1.402233 7.758688 28 C 9.902623 4.408293 12.201454 2.424119 9.891017 29 C 9.122080 4.955588 10.990922 2.424830 8.704991 30 C 10.024508 5.215435 12.158400 2.801036 9.731462 31 C 11.252013 6.620272 13.428517 4.229534 10.809447 32 H 4.930824 4.211479 4.838607 5.685552 6.023370 33 H 3.202863 3.816507 6.126076 4.650521 3.870170 34 H 2.644789 4.594469 5.109625 6.045821 4.134127 35 H 6.391991 4.863346 5.725937 4.887791 6.513149 36 H 6.129252 5.779495 4.314442 6.389364 6.559636 37 H 6.991320 4.636317 5.930453 5.351450 7.578925 38 H 3.677035 5.657196 5.118488 5.617440 3.140621 39 H 4.676561 7.271158 3.372597 7.414520 4.264838 40 H 5.005812 8.508709 2.162030 9.979220 6.286147 41 H 5.754876 9.427748 2.144408 9.833104 5.510596 42 H 1.081211 6.934984 5.133605 8.207326 3.148502 43 H 7.603478 1.080668 9.816031 2.946979 8.462059 44 H 3.134424 8.477094 6.176308 8.510973 1.081432 45 H 9.013428 2.728762 11.340492 2.164409 9.441383 46 H 7.380058 4.038003 8.852420 2.146097 7.047874 47 H 10.755470 5.068600 13.191470 3.407417 10.804119 48 H 9.450354 5.897569 11.144762 3.408387 8.807536 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137917 8.072447 7.516548 8.388426 33 H 5.725509 4.967010 6.828983 6.204705 7.040123 34 H 7.068889 6.511105 8.290270 7.818777 8.626469 35 H 6.226426 4.672815 7.165454 5.859210 7.012550 36 H 7.684411 6.353339 8.742046 7.592867 8.706705 37 H 6.512767 5.538032 7.608117 6.788521 7.732864 38 H 6.938069 5.278531 7.794410 6.355130 7.544677 39 H 8.800229 7.018373 9.686721 8.094076 9.376971 40 H 11.145378 10.239280 12.382389 11.570188 12.582163 41 H 11.211811 9.487221 12.145807 10.566717 11.856794 42 H 9.183081 8.533730 10.303091 9.726983 10.555373 43 H 2.918082 4.319909 4.253430 5.319745 5.296389 44 H 9.627885 8.173498 10.343165 8.998776 10.058170 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357903 3.258344 0.000000 34 H 9.988502 2.601623 1.779663 0.000000 35 H 8.253809 3.058795 4.256967 4.739253 0.000000 36 H 9.985143 2.498108 4.714013 4.523973 1.776346 37 H 9.041024 2.475312 4.855035 4.871368 1.774353 38 H 8.712700 4.031751 2.592358 3.460473 3.481580 39 H 10.525763 4.311678 4.524648 4.584618 3.532026 40 H 13.939637 4.492692 6.144238 4.648626 6.441871 41 H 13.001248 5.798418 6.596812 6.120343 5.549359 42 H 11.829106 4.890919 3.587056 2.544328 6.824866 43 H 6.630531 5.144576 4.654976 5.374497 5.920462 44 H 11.039507 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837094 5.912198 7.075678 6.696530 46 H 4.596277 5.570191 4.496263 6.015883 3.807021 47 H 2.674027 8.950328 7.709033 9.123489 8.187723 48 H 2.674470 8.045954 6.706703 8.351623 6.071844 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154011 4.697138 2.411792 0.000000 40 H 4.939453 6.139850 6.048507 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298833 42 H 6.393124 7.164719 4.507246 5.345637 4.643435 43 H 6.815851 5.598359 6.650636 8.331592 9.348624 44 H 7.243033 8.325245 3.664404 4.647505 7.102013 45 H 7.999403 6.733048 7.454283 9.302715 11.181024 46 H 5.516821 4.916969 4.383129 6.004449 9.485093 47 H 9.730304 8.526112 8.819260 10.742551 13.283889 48 H 7.835113 7.195708 6.452923 8.072282 11.914042 41 42 43 44 45 41 H 0.000000 42 H 6.217970 0.000000 43 H 10.472933 7.598093 0.000000 44 H 5.773458 4.165658 9.284024 0.000000 45 H 11.648914 9.211002 2.254673 10.087535 0.000000 46 H 8.470177 7.992541 4.791079 7.437695 4.296216 47 H 13.195931 11.108651 4.702317 11.263240 2.453245 48 H 10.512151 10.144118 6.341852 8.983211 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1495926784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2307 1786. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002968 -0.000002007 2 9 0.000000430 -0.000002115 -0.000000403 3 9 -0.000000291 0.000001387 0.000000445 4 8 -0.000000287 0.000001389 0.000000613 5 7 0.000000146 -0.000001018 0.000002932 6 7 0.000000093 -0.000000242 -0.000001386 7 7 -0.000000174 0.000000405 0.000003548 8 7 0.000000129 -0.000001002 0.000005044 9 7 -0.000000421 0.000002171 -0.000000782 10 6 0.000000011 0.000000082 0.000000149 11 6 0.000000117 -0.000000343 -0.000001460 12 6 0.000000208 -0.000001257 0.000001335 13 6 -0.000000094 0.000000435 0.000000262 14 6 -0.000000123 0.000001022 -0.000002592 15 6 0.000000314 -0.000000994 -0.000001610 16 6 0.000000161 -0.000000703 0.000000101 17 6 -0.000000421 0.000001884 0.000000570 18 6 0.000000183 -0.000001182 -0.000001664 19 6 0.000000088 -0.000000400 0.000000072 20 6 -0.000000440 0.000002238 0.000000672 21 6 0.000000159 -0.000001581 0.000003841 22 6 0.000000607 -0.000002619 -0.000001939 23 6 -0.000000252 0.000001094 0.000000306 24 6 0.000000136 -0.000000463 -0.000001424 25 6 -0.000000282 0.000000326 0.000005100 26 6 0.000000344 -0.000001295 -0.000001742 27 6 -0.000000193 0.000001081 -0.000001003 28 6 0.000000159 -0.000000640 -0.000001549 29 6 -0.000000349 0.000001761 -0.000000829 30 6 -0.000000181 0.000000896 -0.000001066 31 6 -0.000000232 0.000001620 -0.000000961 32 1 0.000000288 -0.000001253 -0.000001843 33 1 0.000000251 -0.000001372 0.000001360 34 1 0.000000416 -0.000002324 0.000001002 35 1 -0.000000316 0.000001914 -0.000002267 36 1 -0.000000233 0.000001476 -0.000002556 37 1 -0.000000025 0.000000662 -0.000003783 38 1 -0.000000340 0.000001434 0.000001763 39 1 -0.000000572 0.000002764 0.000000831 40 1 0.000000249 -0.000001296 -0.000000188 41 1 -0.000000694 0.000003372 0.000000954 42 1 0.000000451 -0.000002786 0.000003515 43 1 0.000000774 -0.000003583 -0.000002117 44 1 -0.000000384 0.000001113 0.000005881 45 1 0.000000550 -0.000002484 -0.000002109 46 1 -0.000000319 0.000001725 -0.000000753 47 1 0.000000303 -0.000001284 -0.000001806 48 1 -0.000000570 0.000002954 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005881 RMS 0.000001598 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 0.000000022 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 21 22 56 DE= 2.55D-11 DEPred=-1.28D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00071 0.00222 0.00286 0.00359 0.00512 Eigenvalues --- 0.00567 0.00990 0.01250 0.01484 0.01520 Eigenvalues --- 0.01806 0.01908 0.01975 0.02072 0.02074 Eigenvalues --- 0.02136 0.02145 0.02165 0.02176 0.02186 Eigenvalues --- 0.02192 0.02207 0.02212 0.02235 0.02242 Eigenvalues --- 0.02251 0.02269 0.02277 0.02297 0.02480 Eigenvalues --- 0.02517 0.02531 0.02925 0.03882 0.04340 Eigenvalues --- 0.04855 0.04954 0.05517 0.05613 0.05693 Eigenvalues --- 0.05871 0.05936 0.06551 0.06758 0.07017 Eigenvalues --- 0.07339 0.08206 0.08606 0.09387 0.12328 Eigenvalues --- 0.14301 0.15033 0.15871 0.15968 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16009 0.16033 Eigenvalues --- 0.16043 0.16075 0.16121 0.16954 0.17446 Eigenvalues --- 0.17884 0.18862 0.20237 0.21896 0.22194 Eigenvalues --- 0.22641 0.22797 0.23424 0.23916 0.24134 Eigenvalues --- 0.24260 0.24670 0.24891 0.24974 0.25007 Eigenvalues --- 0.25185 0.25671 0.25880 0.26604 0.27306 Eigenvalues --- 0.27949 0.28682 0.29366 0.30241 0.31004 Eigenvalues --- 0.32515 0.32971 0.33813 0.34452 0.34501 Eigenvalues --- 0.34538 0.34626 0.34805 0.35058 0.35394 Eigenvalues --- 0.35422 0.35429 0.35446 0.35478 0.35558 Eigenvalues --- 0.35569 0.35640 0.35727 0.35924 0.36041 Eigenvalues --- 0.36381 0.41245 0.41950 0.42464 0.42745 Eigenvalues --- 0.43002 0.44266 0.45259 0.45630 0.46410 Eigenvalues --- 0.46758 0.47127 0.47599 0.47659 0.47900 Eigenvalues --- 0.48859 0.49191 0.49479 0.50193 0.52599 Eigenvalues --- 0.53468 0.54506 0.56484 0.57177 0.61319 Eigenvalues --- 0.64772 0.67438 1.26668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-9.32386402D-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: 0.59367 0.40633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 -0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 0.00000 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2.14396 -0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 -0.00000 0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 0.00000 2.10715 A59 2.25386 0.00000 -0.00000 0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 -0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 -0.00000 0.00000 2.08504 A62 2.12910 0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12532 0.00000 -0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 -0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 -0.00000 0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 -0.00000 0.00000 2.15798 A69 2.10939 0.00000 -0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 -0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 -0.00000 0.00000 2.10014 A75 2.09106 -0.00000 -0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 -0.00000 0.00000 2.09934 A77 2.09278 -0.00000 -0.00000 0.00000 0.00000 2.09278 A78 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 -0.00000 0.00000 2.10025 A80 2.09243 -0.00000 -0.00000 0.00000 -0.00000 2.09243 A81 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 -0.00000 -0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 -0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 0.00000 0.00000 3.12364 D3 -0.00430 0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D4 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D5 -2.80787 -0.00000 -0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00213 D80 -3.13940 0.00000 0.00000 -0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 -0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 -0.00000 0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D86 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D87 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D88 0.00147 -0.00000 0.00000 -0.00000 0.00000 0.00147 D89 -3.05759 0.00000 0.00001 0.00000 0.00001 -3.05758 D90 0.08448 0.00000 0.00001 0.00000 0.00001 0.08449 D91 0.08753 0.00000 0.00001 0.00000 0.00001 0.08754 D92 -3.05359 0.00000 0.00001 0.00000 0.00001 -3.05357 D93 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D94 0.00154 -0.00000 0.00000 -0.00000 0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D97 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 -0.00000 0.00000 -0.00000 3.13810 D101 -3.13732 0.00000 0.00000 -0.00000 0.00000 -3.13732 D102 0.01067 0.00000 0.00000 -0.00000 0.00000 0.01068 D103 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D104 -3.13139 0.00000 0.00000 0.00000 0.00000 -3.13139 D105 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D106 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D108 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D109 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13331 0.00000 -0.00000 -0.00000 -0.00000 3.13331 D112 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.214959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702336 2.570466 2 9 0 -3.564998 -1.114182 1.737622 3 9 0 -6.999095 -1.095560 -1.435154 4 8 0 -0.862145 0.280420 -1.255493 5 7 0 -2.126953 2.034443 0.725089 6 7 0 1.548481 -1.023540 0.234881 7 7 0 -1.823596 2.734438 -0.388022 8 7 0 -3.505512 3.733551 0.729342 9 7 0 8.645259 0.941855 -1.674432 10 6 0 -1.552605 -0.212115 -0.136553 11 6 0 -0.885703 -1.564377 0.263637 12 6 0 -1.427514 0.802196 1.023177 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803189 -2.516039 -0.930998 15 6 0 0.477802 -1.384746 0.873806 16 6 0 -3.962325 -0.889775 0.466346 17 6 0 -3.505767 -0.248688 -1.770254 18 6 0 2.649116 -0.969159 1.059423 19 6 0 -5.297604 -1.112386 0.175618 20 6 0 -4.837411 -0.458842 -2.113372 21 6 0 -3.131520 2.640533 1.374649 22 6 0 2.401409 -1.305537 2.367207 23 6 0 -5.712466 -0.887611 -1.128201 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680144 3.741454 -0.342052 26 6 0 5.121807 -0.587468 1.254843 27 6 0 4.012603 -0.151086 -0.844341 28 6 0 6.331134 -0.200152 0.703347 29 6 0 5.217111 0.237877 -1.407384 30 6 0 6.385652 0.216260 -0.634576 31 6 0 7.631342 0.616200 -1.208087 32 1 0 -1.529123 -2.009812 1.028746 33 1 0 -0.369372 1.031721 1.173170 34 1 0 -1.842812 0.403432 1.948689 35 1 0 -0.146161 -2.103336 -1.697955 36 1 0 -1.793757 -2.677176 -1.363980 37 1 0 -0.405020 -3.482865 -0.612497 38 1 0 -1.058667 1.234936 -1.317593 39 1 0 -2.798055 0.078656 -2.523532 40 1 0 -5.985816 -1.448932 0.941720 41 1 0 -5.195620 -0.296142 -3.123576 42 1 0 -3.545613 2.261288 2.298617 43 1 0 3.084231 -1.338174 3.204184 44 1 0 -2.700302 4.504349 -1.108263 45 1 0 5.100804 -0.913948 2.289294 46 1 0 3.102738 -0.136531 -1.433718 47 1 0 7.236252 -0.220252 1.300832 48 1 0 5.259465 0.559788 -2.442512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600763 4.267208 6.291881 0.000000 5 N 5.063943 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709493 3.119718 4.806285 7 N 5.921062 4.728924 6.523125 2.774725 1.349457 8 N 7.144552 4.951836 6.341174 4.780280 2.188015 9 N 9.346242 12.843667 15.778281 9.539588 11.090176 10 C 3.853425 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661507 2.958339 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088315 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387395 5.651923 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945891 3.797043 6.067250 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127377 5.861576 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631324 11.124446 5.184325 6.609317 25 C 7.062634 5.355857 6.576086 4.014754 2.087749 26 C 4.699993 8.716139 12.426202 6.546960 7.726550 27 C 4.971361 8.063133 11.067908 4.911050 6.703267 28 C 6.074220 9.991927 13.530335 7.470694 8.748321 29 C 6.288587 9.425739 12.288797 6.081302 7.855595 30 C 6.761532 10.315659 13.472685 7.274628 8.810160 31 C 8.186046 11.705957 14.731985 8.500253 10.048527 32 H 2.768401 2.334404 6.068547 3.302691 4.099464 33 H 3.267968 3.890441 7.435181 2.589533 2.072515 34 H 3.397278 2.305130 6.347017 3.353151 2.058671 35 H 4.379796 4.946722 6.931622 2.527982 5.188052 36 H 4.785277 3.898740 5.440783 3.102747 5.164744 37 H 3.825532 4.595560 7.061006 3.845090 5.932526 38 H 5.197539 4.597215 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850846 40 H 6.934186 2.570191 2.607899 5.836987 5.203043 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850907 3.421825 6.093933 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171098 6.684078 44 H 7.997365 6.357252 7.067211 4.608913 3.128953 45 H 4.430975 8.685652 12.661440 7.039090 7.961169 46 H 4.901272 7.447946 10.147255 3.990728 6.059971 47 H 6.773856 10.846977 14.522290 8.507027 9.648044 48 H 7.112382 9.906908 12.410771 6.241888 8.171136 6 7 8 9 10 6 N 0.000000 7 N 5.087368 0.000000 8 N 6.958250 2.252903 0.000000 9 N 7.607399 10.698838 12.696965 0.000000 10 C 3.226935 2.969654 4.486858 10.377531 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579283 2.425268 3.605171 10.428679 1.545785 13 C 4.666533 3.410018 4.383516 11.818158 1.533410 14 C 3.019467 5.376204 7.008328 10.088751 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294069 4.653277 12.918551 2.574774 17 C 5.492394 3.693143 4.701723 12.209587 2.546597 18 C 1.376308 5.984720 7.752669 6.861463 4.433727 19 C 6.846918 5.213873 5.196278 14.214289 3.864318 20 C 6.827356 4.717727 5.237474 13.562338 3.841697 21 C 6.052017 2.196928 1.323246 12.283115 3.593648 22 C 2.313833 6.462457 7.935157 7.769896 4.806102 23 C 7.389034 5.365670 5.447592 14.484115 4.329446 24 C 2.452421 6.704202 8.605413 5.392099 5.544180 25 C 6.396819 1.322826 1.352472 11.742136 4.116343 26 C 3.741542 7.872273 9.663228 4.830548 6.828224 27 C 2.828037 6.526538 8.607493 4.831674 5.610368 28 C 4.875572 8.735132 10.594069 3.509015 7.928362 29 C 4.212725 7.539461 9.636881 3.509857 6.902649 30 C 5.068657 8.590329 10.586157 2.591064 7.965391 31 C 6.463134 9.723954 11.726082 1.162565 9.283274 32 H 3.327852 4.960025 6.081280 10.933323 2.142473 33 H 2.963553 2.729713 4.163201 9.454125 2.159293 34 H 4.058849 3.300632 3.916767 11.109300 2.193480 35 H 2.788122 5.285240 7.158649 9.303913 2.827150 36 H 4.057268 5.498995 6.957695 11.052910 2.764282 37 H 3.253075 6.381035 7.968076 10.129828 3.498754 38 H 3.782606 1.922947 4.052169 9.714907 1.932041 39 H 5.264604 3.544453 4.943677 11.507194 2.708017 40 H 7.579328 6.049204 5.749360 15.054185 4.727129 41 H 7.569098 5.295113 5.825793 13.971492 4.711786 42 H 6.403038 3.226026 2.152159 12.889662 4.002481 43 H 3.357720 7.319623 8.675941 7.741089 5.824842 44 H 7.100264 2.102367 2.149252 11.905195 4.950400 45 H 4.105073 8.272004 9.904613 5.631900 7.116541 46 H 2.446778 5.796957 7.957722 5.651584 4.833277 47 H 5.842283 9.677979 11.460570 3.491130 8.905625 48 H 4.842185 7.688939 9.846738 3.492782 7.233089 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572702 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568920 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166605 6.699137 8.332875 6.603247 4.727327 27 C 5.217127 5.830201 7.057441 5.365852 4.119316 28 C 7.357799 7.829662 9.436957 7.676783 5.974431 29 C 6.579117 7.097685 8.327164 6.637395 5.504343 30 C 7.539898 8.008559 9.439472 7.696283 6.304057 31 C 8.914087 9.331452 10.738669 9.001612 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758319 3.870535 2.129939 3.639794 4.941122 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613512 43 H 4.945540 5.449203 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353315 6.867833 8.598598 6.913329 4.857717 46 H 4.563708 5.238390 6.214084 4.601202 3.711199 47 H 8.297506 8.728307 10.419844 8.653573 6.871321 48 H 7.042614 7.535612 8.578722 6.964278 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286965 6.822389 4.495998 4.968147 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913193 7.792711 1.469597 9.263348 9.160905 25 C 4.872963 4.317712 7.249484 5.538848 5.043199 26 C 9.123298 9.148826 2.509597 10.488297 10.514154 27 C 8.115604 7.575799 2.480455 9.415113 8.945832 28 C 10.319256 10.143258 3.778283 11.676396 11.521164 29 C 9.436340 8.743971 3.759877 10.718597 10.103329 30 C 10.464987 9.967252 4.270428 11.786440 11.340183 31 C 11.810368 11.184778 5.698907 13.117175 12.547711 32 H 2.737014 3.852672 4.305993 3.966692 4.819044 33 H 4.135343 4.487780 3.623220 5.466239 5.743389 34 H 2.891723 4.125677 4.780399 4.168581 5.119714 35 H 4.551926 3.838216 4.086938 5.570423 4.988463 36 H 3.353741 2.998932 5.341285 4.134715 3.840107 37 H 4.532376 4.627627 4.294390 5.493420 5.571663 38 H 4.015976 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780928 7.095495 4.354110 5.341675 43 H 7.573029 8.328271 2.219346 8.915063 9.581338 44 H 5.759225 4.866042 7.954522 6.319972 5.496431 45 H 9.244676 9.539160 2.743430 10.612911 10.879279 46 H 7.354776 6.618019 2.667357 8.608600 7.975700 47 H 11.249567 11.172438 4.654134 12.615845 12.549385 48 H 9.777734 8.828072 4.627650 11.004656 10.153465 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037196 8.844632 0.000000 24 C 7.818881 2.537353 9.797082 0.000000 25 C 2.088739 7.657309 5.589387 7.946452 0.000000 26 C 8.862942 3.025482 11.097317 1.402697 9.064220 27 C 7.984707 3.773955 9.757050 1.402233 7.758674 28 C 9.902624 4.408293 12.201454 2.424119 9.891019 29 C 9.122067 4.955587 10.990920 2.424830 8.704977 30 C 10.024502 5.215435 12.158399 2.801036 9.731455 31 C 11.252006 6.620271 13.428516 4.229534 10.809439 32 H 4.930825 4.211479 4.838607 5.685552 6.023370 33 H 3.202863 3.816507 6.126076 4.650518 3.870170 34 H 2.644789 4.594469 5.109625 6.045819 4.134127 35 H 6.391991 4.863346 5.725937 4.887791 6.513149 36 H 6.129252 5.779495 4.314442 6.389364 6.559636 37 H 6.991320 4.636317 5.930453 5.351451 7.578925 38 H 3.677035 5.657196 5.118488 5.617438 3.140621 39 H 4.676562 7.271158 3.372597 7.414520 4.264838 40 H 5.005812 8.508709 2.162030 9.979219 6.286146 41 H 5.754876 9.427748 2.144408 9.833104 5.510596 42 H 1.081211 6.934984 5.133606 8.207323 3.148502 43 H 7.603477 1.080668 9.816030 2.946979 8.462059 44 H 3.134424 8.477094 6.176307 8.510970 1.081432 45 H 9.013438 2.728763 11.340493 2.164408 9.441393 46 H 7.380040 4.038003 8.852417 2.146097 7.047853 47 H 10.755475 5.068601 13.191470 3.407417 10.804125 48 H 9.450335 5.897568 11.144759 3.408387 8.807515 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725512 4.967000 6.828984 6.204695 7.040118 34 H 7.068891 6.511097 8.290271 7.818769 8.626466 35 H 6.226424 4.672820 7.165453 5.859215 7.012551 36 H 7.684409 6.353343 8.742045 7.592871 8.706706 37 H 6.512764 5.538041 7.608116 6.788529 7.732868 38 H 6.938071 5.278523 7.794410 6.355122 7.544673 39 H 8.800230 7.018370 9.686721 8.094073 9.376969 40 H 11.145378 10.239277 12.382389 11.570186 12.582162 41 H 11.211812 9.487219 12.145807 10.566715 11.856793 42 H 9.183084 8.533719 10.303092 9.726971 10.555367 43 H 2.918083 4.319908 4.253430 5.319744 5.296388 44 H 9.627889 8.173483 10.343167 8.998760 10.058163 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357898 3.258344 0.000000 34 H 9.988498 2.601623 1.779663 0.000000 35 H 8.253811 3.058795 4.256966 4.739253 0.000000 36 H 9.985145 2.498109 4.714013 4.523973 1.776346 37 H 9.041027 2.475312 4.855035 4.871368 1.774353 38 H 8.712696 4.031751 2.592358 3.460473 3.481580 39 H 10.525762 4.311678 4.524648 4.584618 3.532026 40 H 13.939635 4.492691 6.144238 4.648626 6.441871 41 H 13.001247 5.798418 6.596812 6.120343 5.549359 42 H 11.829099 4.890920 3.587056 2.544328 6.824866 43 H 6.630530 5.144576 4.654975 5.374497 5.920462 44 H 11.039498 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837092 5.912206 7.075684 6.696525 46 H 4.596277 5.570193 4.496246 6.015871 3.807031 47 H 2.674027 8.950327 7.709037 9.123492 8.187720 48 H 2.674470 8.045955 6.706689 8.351612 6.071852 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154010 4.697137 2.411792 0.000000 40 H 4.939453 6.139850 6.048507 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298833 42 H 6.393124 7.164719 4.507247 5.345638 4.643435 43 H 6.815851 5.598359 6.650636 8.331592 9.348624 44 H 7.243032 8.325244 3.664403 4.647505 7.102013 45 H 7.999398 6.733040 7.454288 9.302716 11.181025 46 H 5.516829 4.916983 4.383115 6.004445 9.485090 47 H 9.730302 8.526108 8.819263 10.742552 13.283889 48 H 7.835120 7.195720 6.452911 8.072278 11.914039 41 42 43 44 45 41 H 0.000000 42 H 6.217970 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773458 4.165658 9.284024 0.000000 45 H 11.648915 9.211011 2.254675 10.087546 0.000000 46 H 8.470174 7.992524 4.791078 7.437672 4.296215 47 H 13.195932 11.108656 4.702317 11.263246 2.453245 48 H 10.512149 10.144101 6.341851 8.983188 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497316019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3016. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3642 226. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2311 1073. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000002957 -0.000001937 2 9 0.000000413 -0.000002121 -0.000000414 3 9 -0.000000264 0.000001388 0.000000455 4 8 -0.000000279 0.000001344 0.000000620 5 7 0.000000171 -0.000001176 0.000003089 6 7 0.000000039 -0.000000283 -0.000001327 7 7 -0.000000044 0.000000528 0.000003333 8 7 0.000000350 -0.000001144 0.000004958 9 7 -0.000000396 0.000002170 -0.000000793 10 6 0.000000075 0.000000079 0.000000083 11 6 0.000000129 -0.000000385 -0.000001444 12 6 0.000000262 -0.000001345 0.000001324 13 6 -0.000000071 0.000000467 0.000000254 14 6 -0.000000125 0.000001027 -0.000002592 15 6 0.000000429 -0.000000919 -0.000001724 16 6 0.000000177 -0.000000723 0.000000205 17 6 -0.000000479 0.000001890 0.000000491 18 6 0.000000064 -0.000001140 -0.000001743 19 6 0.000000055 -0.000000410 0.000000068 20 6 -0.000000402 0.000002246 0.000000691 21 6 -0.000000080 -0.000001313 0.000003810 22 6 0.000000642 -0.000002656 -0.000001911 23 6 -0.000000289 0.000001098 0.000000254 24 6 0.000000131 -0.000000471 -0.000001395 25 6 -0.000000534 0.000000401 0.000005282 26 6 0.000000445 -0.000001260 -0.000001720 27 6 -0.000000181 0.000001092 -0.000001084 28 6 0.000000167 -0.000000571 -0.000001700 29 6 -0.000000197 0.000001747 -0.000000761 30 6 -0.000000112 0.000000901 -0.000001073 31 6 -0.000000448 0.000001558 -0.000000868 32 1 0.000000270 -0.000001252 -0.000001838 33 1 0.000000274 -0.000001352 0.000001360 34 1 0.000000392 -0.000002323 0.000001019 35 1 -0.000000317 0.000001917 -0.000002265 36 1 -0.000000237 0.000001474 -0.000002558 37 1 -0.000000027 0.000000667 -0.000003784 38 1 -0.000000365 0.000001441 0.000001787 39 1 -0.000000563 0.000002769 0.000000846 40 1 0.000000248 -0.000001302 -0.000000180 41 1 -0.000000694 0.000003372 0.000000968 42 1 0.000000478 -0.000002817 0.000003504 43 1 0.000000789 -0.000003594 -0.000002100 44 1 -0.000000350 0.000001064 0.000005897 45 1 0.000000529 -0.000002467 -0.000002087 46 1 -0.000000335 0.000001694 -0.000000754 47 1 0.000000261 -0.000001267 -0.000001800 48 1 -0.000000588 0.000002914 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005897 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000052 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 57 DE= 1.55D-11 DEPred=-3.21D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00071 0.00142 0.00268 0.00368 0.00506 Eigenvalues --- 0.00571 0.00988 0.01254 0.01485 0.01521 Eigenvalues --- 0.01806 0.01906 0.01973 0.02072 0.02074 Eigenvalues --- 0.02136 0.02146 0.02167 0.02176 0.02187 Eigenvalues --- 0.02190 0.02207 0.02212 0.02232 0.02241 Eigenvalues --- 0.02250 0.02269 0.02277 0.02298 0.02482 Eigenvalues --- 0.02518 0.02535 0.02927 0.03887 0.04287 Eigenvalues --- 0.04851 0.04965 0.05520 0.05618 0.05697 Eigenvalues --- 0.05882 0.05947 0.06562 0.06767 0.07018 Eigenvalues --- 0.07363 0.08175 0.08655 0.09400 0.12361 Eigenvalues --- 0.14644 0.15145 0.15870 0.15970 0.15994 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16035 Eigenvalues --- 0.16070 0.16083 0.16126 0.16928 0.17444 Eigenvalues --- 0.17859 0.18845 0.20339 0.22018 0.22274 Eigenvalues --- 0.22744 0.22894 0.23475 0.23894 0.24223 Eigenvalues --- 0.24326 0.24663 0.24909 0.24975 0.25014 Eigenvalues --- 0.25193 0.25679 0.25893 0.26658 0.27379 Eigenvalues --- 0.27967 0.28809 0.29349 0.30381 0.30998 Eigenvalues --- 0.32501 0.33025 0.34120 0.34457 0.34529 Eigenvalues --- 0.34533 0.34610 0.34816 0.35053 0.35393 Eigenvalues --- 0.35412 0.35427 0.35463 0.35484 0.35554 Eigenvalues --- 0.35577 0.35647 0.35758 0.35893 0.36044 Eigenvalues --- 0.36503 0.41350 0.42087 0.42449 0.42787 Eigenvalues --- 0.43016 0.44616 0.45238 0.45625 0.46430 Eigenvalues --- 0.46754 0.47380 0.47624 0.47667 0.47961 Eigenvalues --- 0.48903 0.49234 0.50128 0.50370 0.52495 Eigenvalues --- 0.53496 0.54605 0.56462 0.57274 0.61812 Eigenvalues --- 0.64611 0.67471 1.26598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.37123051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47131 0.52869 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 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 -0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 -0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 -0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 -0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 -0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 -0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 -0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 -0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 -0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 -0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 -0.00000 0.00000 0.00000 1.89143 A36 1.98252 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1.92711 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 -0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 -0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 -0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 0.00000 -0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 -0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 0.00000 -0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 -0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 0.00000 2.10128 A71 2.07249 0.00000 -0.00000 0.00000 -0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.584273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702342 2.570464 2 9 0 -3.564997 -1.114182 1.737622 3 9 0 -6.999097 -1.095556 -1.435151 4 8 0 -0.862145 0.280418 -1.255494 5 7 0 -2.126950 2.034442 0.725089 6 7 0 1.548480 -1.023541 0.234880 7 7 0 -1.823594 2.734437 -0.388022 8 7 0 -3.505508 3.733551 0.729344 9 7 0 8.645257 0.941861 -1.674430 10 6 0 -1.552605 -0.212116 -0.136555 11 6 0 -0.885704 -1.564379 0.263636 12 6 0 -1.427512 0.802194 1.023177 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803191 -2.516041 -0.931000 15 6 0 0.477801 -1.384749 0.873804 16 6 0 -3.962325 -0.889774 0.466346 17 6 0 -3.505768 -0.248687 -1.770253 18 6 0 2.649115 -0.969161 1.059422 19 6 0 -5.297604 -1.112384 0.175620 20 6 0 -4.837412 -0.458840 -2.113371 21 6 0 -3.131516 2.640533 1.374650 22 6 0 2.401408 -1.305542 2.367205 23 6 0 -5.712467 -0.887609 -1.128200 24 6 0 3.944253 -0.567406 0.492919 25 6 0 -2.680141 3.741454 -0.342052 26 6 0 5.121804 -0.587460 1.254845 27 6 0 4.012603 -0.151093 -0.844342 28 6 0 6.331132 -0.200142 0.703350 29 6 0 5.217111 0.237872 -1.407386 30 6 0 6.385651 0.216263 -0.634575 31 6 0 7.631340 0.616205 -1.208085 32 1 0 -1.529124 -2.009813 1.028744 33 1 0 -0.369370 1.031719 1.173168 34 1 0 -1.842810 0.403431 1.948688 35 1 0 -0.146162 -2.103337 -1.697956 36 1 0 -1.793758 -2.677176 -1.363983 37 1 0 -0.405022 -3.482867 -0.612499 38 1 0 -1.058666 1.234934 -1.317593 39 1 0 -2.798056 0.078656 -2.523532 40 1 0 -5.985817 -1.448928 0.941722 41 1 0 -5.195622 -0.296139 -3.123575 42 1 0 -3.545609 2.261288 2.298618 43 1 0 3.084231 -1.338181 3.204183 44 1 0 -2.700299 4.504350 -1.108262 45 1 0 5.100801 -0.913934 2.289299 46 1 0 3.102740 -0.136544 -1.433722 47 1 0 7.236249 -0.220236 1.300837 48 1 0 5.259466 0.559778 -2.442515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600764 4.267208 6.291881 0.000000 5 N 5.063945 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709493 3.119718 4.806283 7 N 5.921065 4.728923 6.523125 2.774726 1.349458 8 N 7.144554 4.951836 6.341173 4.780280 2.188015 9 N 9.346242 12.843665 15.778281 9.539586 11.090171 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661508 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945893 3.797043 6.067250 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127378 5.861576 23 C 7.490146 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631323 11.124446 5.184324 6.609314 25 C 7.062635 5.355857 6.576086 4.014755 2.087750 26 C 4.699993 8.716136 12.426201 6.546958 7.726542 27 C 4.971361 8.063133 11.067909 4.911050 6.703268 28 C 6.074220 9.991924 13.530334 7.470692 8.748314 29 C 6.288587 9.425739 12.288797 6.081302 7.855594 30 C 6.761533 10.315657 13.472685 7.274627 8.810155 31 C 8.186047 11.705955 14.731984 8.500252 10.048522 32 H 2.768401 2.334404 6.068546 3.302691 4.099464 33 H 3.267970 3.890441 7.435181 2.589533 2.072515 34 H 3.397279 2.305130 6.347017 3.353151 2.058671 35 H 4.379795 4.946722 6.931624 2.527982 5.188052 36 H 4.785276 3.898742 5.440784 3.102746 5.164744 37 H 3.825531 4.595561 7.061007 3.845090 5.932526 38 H 5.197541 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570191 2.607899 5.836987 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850908 3.421825 6.093933 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171099 6.684078 44 H 7.997367 6.357252 7.067211 4.608914 3.128953 45 H 4.430975 8.685649 12.661439 7.039088 7.961159 46 H 4.901272 7.447947 10.147256 3.990731 6.059975 47 H 6.773856 10.846973 14.522289 8.507024 9.648034 48 H 7.112382 9.906908 12.410772 6.241889 8.171138 6 7 8 9 10 6 N 0.000000 7 N 5.087366 0.000000 8 N 6.958248 2.252903 0.000000 9 N 7.607399 10.698833 12.696959 0.000000 10 C 3.226934 2.969655 4.486859 10.377529 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579281 2.425268 3.605171 10.428675 1.545785 13 C 4.666533 3.410018 4.383516 11.818157 1.533410 14 C 3.019468 5.376204 7.008328 10.088753 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653277 12.918550 2.574774 17 C 5.492394 3.693143 4.701724 12.209587 2.546597 18 C 1.376308 5.984719 7.752666 6.861463 4.433726 19 C 6.846917 5.213873 5.196278 14.214288 3.864318 20 C 6.827356 4.717727 5.237475 13.562338 3.841697 21 C 6.052015 2.196928 1.323246 12.283109 3.593648 22 C 2.313833 6.462457 7.935156 7.769896 4.806102 23 C 7.389034 5.365670 5.447592 14.484115 4.329446 24 C 2.452421 6.704199 8.605409 5.392099 5.544178 25 C 6.396817 1.322826 1.352472 11.742130 4.116343 26 C 3.741542 7.872266 9.663219 4.830548 6.828222 27 C 2.828036 6.526539 8.607493 4.831674 5.610368 28 C 4.875572 8.735124 10.594059 3.509015 7.928359 29 C 4.212725 7.539461 9.636881 3.509857 6.902649 30 C 5.068657 8.590325 10.586151 2.591064 7.965390 31 C 6.463134 9.723949 11.726076 1.162565 9.283272 32 H 3.327852 4.960026 6.081280 10.933324 2.142473 33 H 2.963550 2.729713 4.163201 9.454120 2.159293 34 H 4.058847 3.300633 3.916767 11.109295 2.193480 35 H 2.788123 5.285241 7.158649 9.303915 2.827150 36 H 4.057269 5.498995 6.957695 11.052912 2.764282 37 H 3.253076 6.381035 7.968076 10.129831 3.498754 38 H 3.782605 1.922947 4.052169 9.714904 1.932041 39 H 5.264604 3.544454 4.943678 11.507194 2.708017 40 H 7.579328 6.049204 5.749359 15.054184 4.727129 41 H 7.569098 5.295113 5.825794 13.971493 4.711786 42 H 6.403035 3.226026 2.152159 12.889655 4.002482 43 H 3.357720 7.319624 8.675941 7.741090 5.824843 44 H 7.100263 2.102367 2.149252 11.905189 4.950401 45 H 4.105074 8.271995 9.904601 5.631900 7.116538 46 H 2.446777 5.796963 7.957727 5.651584 4.833279 47 H 5.842283 9.677969 11.460557 3.491130 8.905622 48 H 4.842185 7.688941 9.846740 3.492782 7.233089 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444986 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801620 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572701 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524921 24 C 4.937105 5.568917 7.040525 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166605 6.699131 8.332873 6.603250 4.727328 27 C 5.217126 5.830200 7.057442 5.365851 4.119316 28 C 7.357799 7.829656 9.436955 7.676786 5.974431 29 C 6.579117 7.097684 8.327164 6.637395 5.504343 30 C 7.539898 8.008556 9.439471 7.696284 6.304057 31 C 8.914087 9.331448 10.738668 9.001613 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449203 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353316 6.867825 8.598595 6.913334 4.857717 46 H 4.563707 5.238393 6.214085 4.601198 3.711199 47 H 8.297507 8.728299 10.419842 8.653577 6.871321 48 H 7.042614 7.535612 8.578722 6.964276 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286966 6.822387 4.495997 4.968147 22 C 6.654564 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792711 1.469597 9.263347 9.160905 25 C 4.872963 4.317713 7.249482 5.538847 5.043199 26 C 9.123296 9.148825 2.509597 10.488295 10.514153 27 C 8.115604 7.575800 2.480455 9.415113 8.945833 28 C 10.319254 10.143257 3.778283 11.676394 11.521164 29 C 9.436340 8.743972 3.759877 10.718598 10.103330 30 C 10.464986 9.967252 4.270428 11.786439 11.340183 31 C 11.810366 11.184778 5.698907 13.117174 12.547711 32 H 2.737014 3.852671 4.305994 3.966692 4.819043 33 H 4.135343 4.487780 3.623218 5.466239 5.743388 34 H 2.891722 4.125677 4.780397 4.168581 5.119714 35 H 4.551927 3.838217 4.086939 5.570425 4.988464 36 H 3.353743 2.998932 5.341286 4.134717 3.840107 37 H 4.532377 4.627628 4.294391 5.493421 5.571663 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780929 7.095492 4.354109 5.341676 43 H 7.573028 8.328271 2.219346 8.915062 9.581338 44 H 5.759225 4.866043 7.954521 6.319971 5.496431 45 H 9.244673 9.539159 2.743430 10.612909 10.879278 46 H 7.354777 6.618021 2.667357 8.608601 7.975701 47 H 11.249564 11.172436 4.654134 12.615843 12.549384 48 H 9.777735 8.828074 4.627650 11.004657 10.153466 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037196 8.844631 0.000000 24 C 7.818877 2.537353 9.797081 0.000000 25 C 2.088739 7.657309 5.589387 7.946449 0.000000 26 C 8.862934 3.025482 11.097316 1.402698 9.064211 27 C 7.984707 3.773955 9.757050 1.402233 7.758676 28 C 9.902615 4.408293 12.201453 2.424119 9.891010 29 C 9.122066 4.955587 10.990921 2.424830 8.704977 30 C 10.024497 5.215435 12.158398 2.801036 9.731450 31 C 11.252000 6.620271 13.428516 4.229534 10.809433 32 H 4.930825 4.211479 4.838607 5.685552 6.023371 33 H 3.202863 3.816507 6.126076 4.650514 3.870171 34 H 2.644789 4.594468 5.109625 6.045816 4.134127 35 H 6.391992 4.863346 5.725939 4.887792 6.513149 36 H 6.129252 5.779495 4.314444 6.389365 6.559636 37 H 6.991320 4.636317 5.930454 5.351454 7.578925 38 H 3.677036 5.657197 5.118488 5.617436 3.140621 39 H 4.676562 7.271158 3.372597 7.414520 4.264839 40 H 5.005812 8.508708 2.162030 9.979218 6.286146 41 H 5.754877 9.427748 2.144408 9.833104 5.510596 42 H 1.081211 6.934983 5.133605 8.207319 3.148501 43 H 7.603477 1.080668 9.816030 2.946979 8.462060 44 H 3.134424 8.477094 6.176307 8.510967 1.081432 45 H 9.013427 2.728762 11.340492 2.164409 9.441382 46 H 7.380045 4.038003 8.852419 2.146097 7.047859 47 H 10.755464 5.068600 13.191469 3.407417 10.804113 48 H 9.450337 5.897569 11.144760 3.408387 8.807518 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805076 6.137918 8.072447 7.516549 8.388427 33 H 5.725505 4.966999 6.828977 6.204694 7.040114 34 H 7.068885 6.511097 8.290265 7.818768 8.626462 35 H 6.226426 4.672819 7.165455 5.859214 7.012553 36 H 7.684411 6.353342 8.742048 7.592871 8.706707 37 H 6.512770 5.538040 7.608121 6.788529 7.732871 38 H 6.938067 5.278524 7.794406 6.355123 7.544671 39 H 8.800229 7.018372 9.686721 8.094074 9.376969 40 H 11.145376 10.239278 12.382387 11.570186 12.582161 41 H 11.211812 9.487221 12.145807 10.566716 11.856794 42 H 9.183076 8.533719 10.303083 9.726970 10.555362 43 H 2.918083 4.319909 4.253430 5.319745 5.296389 44 H 9.627881 8.173485 10.343158 8.998760 10.058158 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392395 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084726 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357893 3.258344 0.000000 34 H 9.988494 2.601623 1.779664 0.000000 35 H 8.253812 3.058795 4.256966 4.739253 0.000000 36 H 9.985146 2.498109 4.714013 4.523973 1.776346 37 H 9.041030 2.475312 4.855035 4.871367 1.774353 38 H 8.712694 4.031751 2.592358 3.460473 3.481580 39 H 10.525762 4.311677 4.524648 4.584618 3.532026 40 H 13.939634 4.492691 6.144238 4.648626 6.441873 41 H 13.001247 5.798417 6.596812 6.120343 5.549361 42 H 11.829093 4.890920 3.587056 2.544329 6.824866 43 H 6.630530 5.144576 4.654976 5.374496 5.920462 44 H 11.039493 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837093 5.912197 7.075676 6.696529 46 H 4.596277 5.570192 4.496249 6.015873 3.807027 47 H 2.674027 8.950328 7.709028 9.123485 8.187723 48 H 2.674470 8.045955 6.706689 8.351612 6.071850 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154009 4.697137 2.411792 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507246 5.345638 4.643435 43 H 6.815850 5.598359 6.650637 8.331593 9.348623 44 H 7.243032 8.325245 3.664404 4.647506 7.102012 45 H 7.999402 6.733048 7.454283 9.302715 11.181023 46 H 5.516826 4.916979 4.383120 6.004447 9.485091 47 H 9.730305 8.526115 8.819258 10.742551 13.283887 48 H 7.835118 7.195718 6.452913 8.072280 11.914040 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773458 4.165658 9.284025 0.000000 45 H 11.648914 9.211000 2.254673 10.087535 0.000000 46 H 8.470176 7.992528 4.791079 7.437679 4.296216 47 H 13.195931 11.108644 4.702316 11.263234 2.453245 48 H 10.512150 10.144103 6.341852 8.983192 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497926646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1624 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2432 761. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000002933 -0.000002011 2 9 0.000000412 -0.000002119 -0.000000398 3 9 -0.000000307 0.000001384 0.000000435 4 8 -0.000000316 0.000001391 0.000000630 5 7 0.000000102 -0.000000869 0.000002866 6 7 0.000000101 -0.000000246 -0.000001408 7 7 -0.000000203 0.000000316 0.000003723 8 7 -0.000000016 -0.000000906 0.000005178 9 7 -0.000000457 0.000002154 -0.000000770 10 6 -0.000000039 0.000000091 0.000000225 11 6 0.000000110 -0.000000369 -0.000001486 12 6 0.000000196 -0.000001198 0.000001362 13 6 -0.000000121 0.000000405 0.000000249 14 6 -0.000000133 0.000001011 -0.000002591 15 6 0.000000214 -0.000001003 -0.000001603 16 6 0.000000178 -0.000000682 -0.000000019 17 6 -0.000000362 0.000001880 0.000000662 18 6 0.000000304 -0.000001148 -0.000001615 19 6 0.000000085 -0.000000397 0.000000035 20 6 -0.000000456 0.000002238 0.000000669 21 6 0.000000296 -0.000001794 0.000003838 22 6 0.000000599 -0.000002641 -0.000001947 23 6 -0.000000216 0.000001079 0.000000401 24 6 0.000000137 -0.000000456 -0.000001433 25 6 -0.000000141 0.000000236 0.000004943 26 6 0.000000249 -0.000001311 -0.000001739 27 6 -0.000000213 0.000001058 -0.000000934 28 6 0.000000156 -0.000000675 -0.000001426 29 6 -0.000000461 0.000001763 -0.000000895 30 6 -0.000000239 0.000000880 -0.000001064 31 6 -0.000000018 0.000001690 -0.000001055 32 1 0.000000311 -0.000001243 -0.000001857 33 1 0.000000217 -0.000001380 0.000001364 34 1 0.000000444 -0.000002301 0.000000964 35 1 -0.000000315 0.000001908 -0.000002275 36 1 -0.000000214 0.000001477 -0.000002548 37 1 -0.000000023 0.000000659 -0.000003791 38 1 -0.000000324 0.000001445 0.000001726 39 1 -0.000000579 0.000002767 0.000000826 40 1 0.000000260 -0.000001295 -0.000000197 41 1 -0.000000705 0.000003376 0.000000935 42 1 0.000000447 -0.000002760 0.000003489 43 1 0.000000762 -0.000003587 -0.000002140 44 1 -0.000000402 0.000001183 0.000005840 45 1 0.000000562 -0.000002479 -0.000002124 46 1 -0.000000309 0.000001727 -0.000000762 47 1 0.000000340 -0.000001282 -0.000001798 48 1 -0.000000555 0.000002956 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005840 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000028 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 21 22 58 DE= -3.68D-11 DEPred=-2.58D-12 R= 1.43D+01 Trust test= 1.43D+01 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00071 0.00202 0.00283 0.00360 0.00504 Eigenvalues --- 0.00569 0.00990 0.01246 0.01483 0.01523 Eigenvalues --- 0.01806 0.01908 0.01974 0.02073 0.02074 Eigenvalues --- 0.02136 0.02145 0.02166 0.02176 0.02187 Eigenvalues --- 0.02192 0.02207 0.02212 0.02235 0.02242 Eigenvalues --- 0.02251 0.02269 0.02277 0.02298 0.02481 Eigenvalues --- 0.02518 0.02532 0.02926 0.03884 0.04347 Eigenvalues --- 0.04857 0.04959 0.05517 0.05614 0.05693 Eigenvalues --- 0.05870 0.05940 0.06560 0.06759 0.07015 Eigenvalues --- 0.07345 0.08221 0.08624 0.09386 0.12331 Eigenvalues --- 0.14373 0.15077 0.15877 0.15969 0.16000 Eigenvalues --- 0.16002 0.16003 0.16008 0.16010 0.16045 Eigenvalues --- 0.16052 0.16082 0.16127 0.16958 0.17413 Eigenvalues --- 0.17890 0.18859 0.20196 0.21908 0.22202 Eigenvalues --- 0.22653 0.22801 0.23431 0.23915 0.24133 Eigenvalues --- 0.24255 0.24673 0.24899 0.24986 0.25009 Eigenvalues --- 0.25195 0.25682 0.25880 0.26608 0.27325 Eigenvalues --- 0.27979 0.28731 0.29365 0.30256 0.31042 Eigenvalues --- 0.32518 0.32978 0.33836 0.34452 0.34501 Eigenvalues --- 0.34539 0.34628 0.34803 0.35060 0.35397 Eigenvalues --- 0.35418 0.35432 0.35453 0.35480 0.35561 Eigenvalues --- 0.35566 0.35645 0.35722 0.35923 0.36039 Eigenvalues --- 0.36386 0.41172 0.41958 0.42452 0.42733 Eigenvalues --- 0.43017 0.44270 0.45300 0.45639 0.46446 Eigenvalues --- 0.46771 0.47178 0.47621 0.47660 0.47922 Eigenvalues --- 0.48890 0.49206 0.49509 0.50248 0.52559 Eigenvalues --- 0.53481 0.54466 0.56478 0.57253 0.61426 Eigenvalues --- 0.64697 0.67487 1.26592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.44115482D-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: 0.56467 0.43533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 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-0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.124789D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702332 2.570467 2 9 0 -3.564999 -1.114185 1.737620 3 9 0 -6.999094 -1.095561 -1.435159 4 8 0 -0.862144 0.280423 -1.255490 5 7 0 -2.126956 2.034442 0.725093 6 7 0 1.548482 -1.023539 0.234881 7 7 0 -1.823597 2.734440 -0.388017 8 7 0 -3.505517 3.733549 0.729345 9 7 0 8.645261 0.941847 -1.674436 10 6 0 -1.552605 -0.212114 -0.136552 11 6 0 -0.885703 -1.564376 0.263638 12 6 0 -1.427516 0.802196 1.023180 13 6 0 -3.028601 -0.454407 -0.474305 14 6 0 -0.803188 -2.516037 -0.930998 15 6 0 0.477802 -1.384744 0.873806 16 6 0 -3.962325 -0.889776 0.466344 17 6 0 -3.505766 -0.248685 -1.770254 18 6 0 2.649116 -0.969157 1.059423 19 6 0 -5.297603 -1.112388 0.175615 20 6 0 -4.837409 -0.458840 -2.113374 21 6 0 -3.131525 2.640531 1.374651 22 6 0 2.401409 -1.305533 2.367207 23 6 0 -5.712465 -0.887612 -1.128205 24 6 0 3.944255 -0.567406 0.492918 25 6 0 -2.680148 3.741454 -0.342047 26 6 0 5.121807 -0.587462 1.254843 27 6 0 4.012605 -0.151094 -0.844344 28 6 0 6.331135 -0.200148 0.703346 29 6 0 5.217113 0.237868 -1.407388 30 6 0 6.385653 0.216256 -0.634579 31 6 0 7.631343 0.616194 -1.208090 32 1 0 -1.529122 -2.009811 1.028747 33 1 0 -0.369374 1.031722 1.173174 34 1 0 -1.842815 0.403431 1.948691 35 1 0 -0.146160 -2.103333 -1.697955 36 1 0 -1.793756 -2.677174 -1.363980 37 1 0 -0.405019 -3.482863 -0.612497 38 1 0 -1.058667 1.234939 -1.317589 39 1 0 -2.798053 0.078660 -2.523531 40 1 0 -5.985817 -1.448935 0.941716 41 1 0 -5.195618 -0.296139 -3.123578 42 1 0 -3.545619 2.261283 2.298618 43 1 0 3.084232 -1.338170 3.204185 44 1 0 -2.700304 4.504351 -1.108257 45 1 0 5.100803 -0.913936 2.289297 46 1 0 3.102741 -0.136542 -1.433722 47 1 0 7.236252 -0.220244 1.300833 48 1 0 5.259468 0.559773 -2.442517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600761 4.267208 6.291880 0.000000 5 N 5.063941 3.606527 6.180723 2.932412 0.000000 6 N 2.560063 5.330490 8.709493 3.119718 4.806288 7 N 5.921060 4.728925 6.523126 2.774726 1.349458 8 N 7.144550 4.951836 6.341172 4.780280 2.188015 9 N 9.346242 12.843670 15.778280 9.539589 11.090183 10 C 3.853424 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661505 2.958340 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915807 4.088314 6.376611 2.815841 5.020146 15 C 1.747397 4.142900 7.830640 3.016975 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252697 9.966287 4.387394 5.651925 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133426 4.649721 21 C 5.945890 3.797043 6.067248 4.199743 1.341055 22 C 1.710911 6.002585 10.142560 5.127375 5.861576 23 C 7.490147 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631326 11.124446 5.184324 6.609321 25 C 7.062631 5.355858 6.576086 4.014755 2.087750 26 C 4.699993 8.716140 12.426202 6.546959 7.726550 27 C 4.971361 8.063136 11.067908 4.911051 6.703275 28 C 6.074220 9.991929 13.530334 7.470693 8.748323 29 C 6.288587 9.425743 12.288796 6.081304 7.855603 30 C 6.761533 10.315662 13.472685 7.274628 8.810166 31 C 8.186047 11.705960 14.731984 8.500254 10.048534 32 H 2.768402 2.334404 6.068548 3.302691 4.099463 33 H 3.267965 3.890441 7.435181 2.589534 2.072515 34 H 3.397277 2.305131 6.347017 3.353151 2.058671 35 H 4.379797 4.946721 6.931620 2.527983 5.188053 36 H 4.785278 3.898738 5.440781 3.102749 5.164744 37 H 3.825534 4.595559 7.061006 3.845090 5.932527 38 H 5.197536 4.597215 6.382297 0.976513 2.439876 39 H 6.458067 4.490934 4.495786 2.323011 3.850845 40 H 6.934188 2.570191 2.607899 5.836987 5.203043 41 H 8.351360 5.192241 2.596606 4.754069 5.446151 42 H 5.850907 3.421824 6.093930 4.874067 2.130738 43 H 2.446362 6.812727 11.102063 6.171096 6.684077 44 H 7.997362 6.357253 7.067211 4.608913 3.128953 45 H 4.430975 8.685653 12.661440 7.039087 7.961167 46 H 4.901272 7.447949 10.147254 3.990731 6.059982 47 H 6.773856 10.846978 14.522290 8.507025 9.648044 48 H 7.112382 9.906912 12.410771 6.241891 8.171148 6 7 8 9 10 6 N 0.000000 7 N 5.087369 0.000000 8 N 6.958253 2.252903 0.000000 9 N 7.607399 10.698844 12.696975 0.000000 10 C 3.226936 2.969655 4.486858 10.377533 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579286 2.425268 3.605171 10.428685 1.545785 13 C 4.666534 3.410019 4.383515 11.818159 1.533410 14 C 3.019466 5.376205 7.008327 10.088749 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294070 4.653276 12.918553 2.574774 17 C 5.492393 3.693143 4.701722 12.209587 2.546597 18 C 1.376308 5.984721 7.752671 6.861463 4.433727 19 C 6.846918 5.213874 5.196277 14.214290 3.864318 20 C 6.827356 4.717728 5.237472 13.562337 3.841697 21 C 6.052020 2.196928 1.323246 12.283125 3.593648 22 C 2.313833 6.462455 7.935157 7.769896 4.806101 23 C 7.389034 5.365671 5.447590 14.484115 4.329446 24 C 2.452421 6.704204 8.605417 5.392099 5.544180 25 C 6.396821 1.322826 1.352472 11.742144 4.116343 26 C 3.741542 7.872272 9.663229 4.830548 6.828224 27 C 2.828036 6.526545 8.607502 4.831674 5.610370 28 C 4.875572 8.735132 10.594072 3.509015 7.928362 29 C 4.212725 7.539469 9.636892 3.509857 6.902651 30 C 5.068657 8.590334 10.586165 2.591064 7.965393 31 C 6.463134 9.723960 11.726091 1.162565 9.283275 32 H 3.327852 4.960026 6.081280 10.933323 2.142473 33 H 2.963556 2.729713 4.163201 9.454132 2.159293 34 H 4.058852 3.300632 3.916767 11.109306 2.193480 35 H 2.788121 5.285241 7.158648 9.303911 2.827149 36 H 4.057267 5.498996 6.957694 11.052908 2.764282 37 H 3.253073 6.381035 7.968075 10.129824 3.498754 38 H 3.782606 1.922948 4.052168 9.714909 1.932041 39 H 5.264603 3.544454 4.943675 11.507193 2.708017 40 H 7.579329 6.049205 5.749359 15.054186 4.727129 41 H 7.569097 5.295113 5.825791 13.971490 4.711786 42 H 6.403041 3.226026 2.152159 12.889672 4.002481 43 H 3.357720 7.319621 8.675941 7.741090 5.824842 44 H 7.100266 2.102367 2.149252 11.905202 4.950400 45 H 4.105073 8.272000 9.904611 5.631900 7.116540 46 H 2.446778 5.796969 7.957734 5.651584 4.833281 47 H 5.842283 9.677977 11.460571 3.491130 8.905625 48 H 4.842185 7.688951 9.846752 3.492782 7.233092 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818041 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444990 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823827 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606643 6.109612 5.429634 22 C 3.911152 4.572702 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568923 7.040526 5.325685 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166605 6.699138 8.332874 6.603247 4.727327 27 C 5.217126 5.830207 7.057443 5.365849 4.119316 28 C 7.357799 7.829664 9.436957 7.676782 5.974431 29 C 6.579117 7.097692 8.327166 6.637392 5.504343 30 C 7.539898 8.008564 9.439473 7.696281 6.304057 31 C 8.914087 9.331457 10.738670 9.001610 7.714350 32 H 1.094437 2.813848 2.631897 2.150313 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758319 3.870534 2.129939 3.639794 4.941121 40 H 5.146288 5.084519 3.426270 5.612967 6.464294 41 H 5.626458 5.709688 3.426319 5.387838 7.025086 42 H 5.084483 2.870895 3.915532 6.385463 5.613513 43 H 4.945540 5.449203 7.188814 5.796477 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979282 45 H 6.353316 6.867832 8.598597 6.913331 4.857717 46 H 4.563707 5.238399 6.214086 4.601197 3.711199 47 H 8.297506 8.728307 10.419844 8.653574 6.871321 48 H 7.042614 7.535621 8.578724 6.964273 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638464 6.812395 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286963 6.822392 4.495996 4.968144 22 C 6.654566 7.289049 1.372883 8.007195 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913194 7.792711 1.469597 9.263349 9.160904 25 C 4.872964 4.317712 7.249485 5.538848 5.043198 26 C 9.123298 9.148825 2.509597 10.488298 10.514153 27 C 8.115606 7.575799 2.480455 9.415114 8.945831 28 C 10.319257 10.143257 3.778283 11.676396 11.521163 29 C 9.436342 8.743971 3.759877 10.718599 10.103328 30 C 10.464989 9.967251 4.270428 11.786441 11.340182 31 C 11.810369 11.184778 5.698907 13.117176 12.547710 32 H 2.737015 3.852673 4.305993 3.966693 4.819045 33 H 4.135343 4.487780 3.623223 5.466240 5.743388 34 H 2.891723 4.125677 4.780402 4.168581 5.119714 35 H 4.551925 3.838215 4.086938 5.570422 4.988461 36 H 3.353739 2.998932 5.341285 4.134713 3.840107 37 H 4.532375 4.627628 4.294389 5.493419 5.571663 38 H 4.015976 2.897299 4.925026 5.070324 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152477 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668794 4.780926 7.095499 4.354107 5.341672 43 H 7.573030 8.328270 2.219346 8.915064 9.581338 44 H 5.759225 4.866042 7.954523 6.319972 5.496431 45 H 9.244676 9.539158 2.743430 10.612912 10.879278 46 H 7.354778 6.618020 2.667357 8.608602 7.975700 47 H 11.249568 11.172436 4.654134 12.615846 12.549384 48 H 9.777737 8.828073 4.627650 11.004658 10.153464 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037194 8.844632 0.000000 24 C 7.818886 2.537353 9.797082 0.000000 25 C 2.088739 7.657308 5.589387 7.946455 0.000000 26 C 8.862944 3.025482 11.097317 1.402698 9.064219 27 C 7.984716 3.773955 9.757050 1.402233 7.758683 28 C 9.902628 4.408293 12.201454 2.424119 9.891020 29 C 9.122077 4.955587 10.990920 2.424830 8.704987 30 C 10.024510 5.215435 12.158398 2.801036 9.731461 31 C 11.252014 6.620271 13.428516 4.229534 10.809446 32 H 4.930824 4.211480 4.838608 5.685552 6.023370 33 H 3.202864 3.816506 6.126076 4.650522 3.870170 34 H 2.644789 4.594470 5.109625 6.045823 4.134127 35 H 6.391991 4.863346 5.725936 4.887790 6.513149 36 H 6.129250 5.779496 4.314441 6.389363 6.559636 37 H 6.991319 4.636318 5.930453 5.351449 7.578925 38 H 3.677035 5.657194 5.118488 5.617438 3.140621 39 H 4.676560 7.271156 3.372597 7.414518 4.264837 40 H 5.005811 8.508710 2.162030 9.979220 6.286147 41 H 5.754874 9.427747 2.144408 9.833102 5.510595 42 H 1.081211 6.934986 5.133602 8.207329 3.148501 43 H 7.603478 1.080668 9.816031 2.946979 8.462057 44 H 3.134424 8.477092 6.176308 8.510972 1.081432 45 H 9.013437 2.728762 11.340493 2.164408 9.441389 46 H 7.380052 4.038003 8.852418 2.146097 7.047865 47 H 10.755477 5.068600 13.191470 3.407417 10.804124 48 H 9.450349 5.897569 11.144759 3.408387 8.807529 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725513 4.967008 6.828987 6.204704 7.040124 34 H 7.068893 6.511104 8.290274 7.818776 8.626471 35 H 6.226424 4.672817 7.165452 5.859211 7.012550 36 H 7.684409 6.353340 8.742045 7.592868 8.706705 37 H 6.512764 5.538035 7.608115 6.788524 7.732864 38 H 6.938069 5.278526 7.794409 6.355126 7.544675 39 H 8.800228 7.018370 9.686719 8.094073 9.376968 40 H 11.145379 10.239279 12.382390 11.570187 12.582163 41 H 11.211810 9.487218 12.145805 10.566714 11.856791 42 H 9.183087 8.533728 10.303097 9.726982 10.555376 43 H 2.918083 4.319908 4.253430 5.319745 5.296388 44 H 9.627888 8.173492 10.343167 8.998770 10.058168 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084726 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357904 3.258343 0.000000 34 H 9.988504 2.601622 1.779664 0.000000 35 H 8.253809 3.058795 4.256968 4.739253 0.000000 36 H 9.985143 2.498108 4.714014 4.523972 1.776346 37 H 9.041024 2.475312 4.855035 4.871367 1.774353 38 H 8.712698 4.031751 2.592358 3.460473 3.481580 39 H 10.525761 4.311679 4.524648 4.584618 3.532025 40 H 13.939637 4.492692 6.144238 4.648626 6.441869 41 H 13.001245 5.798419 6.596811 6.120343 5.549358 42 H 11.829109 4.890918 3.587057 2.544329 6.824865 43 H 6.630530 5.144576 4.654974 5.374498 5.920462 44 H 11.039505 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837093 5.912204 7.075684 6.696526 46 H 4.596277 5.570192 4.496258 6.015880 3.807025 47 H 2.674027 8.950328 7.709038 9.123494 8.187720 48 H 2.674470 8.045955 6.706700 8.351621 6.071847 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154012 4.697138 2.411792 0.000000 40 H 4.939451 6.139849 6.048507 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298834 42 H 6.393122 7.164718 4.507246 5.345635 4.643433 43 H 6.815851 5.598360 6.650634 8.331591 9.348626 44 H 7.243033 8.325245 3.664403 4.647505 7.102014 45 H 7.999399 6.733043 7.454284 9.302714 11.181026 46 H 5.516825 4.916975 4.383122 6.004445 9.485091 47 H 9.730302 8.526109 8.819261 10.742550 13.283891 48 H 7.835116 7.195713 6.452917 8.072278 11.914041 41 42 43 44 45 41 H 0.000000 42 H 6.217967 0.000000 43 H 10.472933 7.598095 0.000000 44 H 5.773458 4.165658 9.284022 0.000000 45 H 11.648913 9.211011 2.254674 10.087541 0.000000 46 H 8.470173 7.992535 4.791078 7.437685 4.296215 47 H 13.195930 11.108659 4.702317 11.263244 2.453245 48 H 10.512147 10.144115 6.341852 8.983202 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496392803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3390 436. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002929 -0.000002054 2 9 0.000000439 -0.000002121 -0.000000365 3 9 -0.000000300 0.000001390 0.000000437 4 8 -0.000000309 0.000001392 0.000000625 5 7 0.000000055 -0.000000810 0.000002846 6 7 0.000000120 -0.000000209 -0.000001463 7 7 -0.000000226 0.000000280 0.000003751 8 7 -0.000000065 -0.000000896 0.000005249 9 7 -0.000000404 0.000002177 -0.000000791 10 6 -0.000000059 0.000000075 0.000000248 11 6 0.000000097 -0.000000331 -0.000001503 12 6 0.000000182 -0.000001192 0.000001361 13 6 -0.000000110 0.000000399 0.000000270 14 6 -0.000000129 0.000001011 -0.000002586 15 6 0.000000152 -0.000001064 -0.000001531 16 6 0.000000122 -0.000000673 -0.000000091 17 6 -0.000000344 0.000001876 0.000000682 18 6 0.000000354 -0.000001151 -0.000001555 19 6 0.000000102 -0.000000385 0.000000018 20 6 -0.000000493 0.000002228 0.000000669 21 6 0.000000360 -0.000001863 0.000003853 22 6 0.000000570 -0.000002659 -0.000001947 23 6 -0.000000201 0.000001073 0.000000441 24 6 0.000000139 -0.000000455 -0.000001461 25 6 -0.000000068 0.000000230 0.000004860 26 6 0.000000251 -0.000001306 -0.000001740 27 6 -0.000000177 0.000001061 -0.000000945 28 6 0.000000178 -0.000000632 -0.000001533 29 6 -0.000000362 0.000001757 -0.000000840 30 6 -0.000000160 0.000000914 -0.000001116 31 6 -0.000000271 0.000001606 -0.000000941 32 1 0.000000315 -0.000001245 -0.000001857 33 1 0.000000213 -0.000001384 0.000001364 34 1 0.000000454 -0.000002302 0.000000955 35 1 -0.000000315 0.000001908 -0.000002273 36 1 -0.000000214 0.000001478 -0.000002548 37 1 -0.000000023 0.000000660 -0.000003788 38 1 -0.000000321 0.000001455 0.000001732 39 1 -0.000000580 0.000002762 0.000000813 40 1 0.000000264 -0.000001287 -0.000000206 41 1 -0.000000702 0.000003378 0.000000927 42 1 0.000000451 -0.000002743 0.000003477 43 1 0.000000762 -0.000003583 -0.000002144 44 1 -0.000000412 0.000001197 0.000005831 45 1 0.000000560 -0.000002474 -0.000002112 46 1 -0.000000315 0.000001718 -0.000000767 47 1 0.000000318 -0.000001274 -0.000001794 48 1 -0.000000565 0.000002943 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005831 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000023 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 21 22 59 Trust test= 0.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00072 0.00201 0.00260 0.00364 0.00507 Eigenvalues --- 0.00566 0.00989 0.01253 0.01482 0.01522 Eigenvalues --- 0.01805 0.01906 0.01969 0.02072 0.02074 Eigenvalues --- 0.02136 0.02145 0.02165 0.02176 0.02186 Eigenvalues --- 0.02191 0.02206 0.02212 0.02233 0.02241 Eigenvalues --- 0.02250 0.02269 0.02277 0.02298 0.02481 Eigenvalues --- 0.02518 0.02536 0.02928 0.03884 0.04314 Eigenvalues --- 0.04855 0.04961 0.05517 0.05616 0.05694 Eigenvalues --- 0.05857 0.05941 0.06562 0.06763 0.07011 Eigenvalues --- 0.07341 0.08200 0.08630 0.09388 0.12330 Eigenvalues --- 0.14433 0.15032 0.15857 0.15970 0.15990 Eigenvalues --- 0.16001 0.16003 0.16007 0.16009 0.16021 Eigenvalues --- 0.16044 0.16077 0.16123 0.16915 0.17413 Eigenvalues --- 0.17868 0.18844 0.20109 0.21963 0.22213 Eigenvalues --- 0.22709 0.22793 0.23426 0.23907 0.24157 Eigenvalues --- 0.24262 0.24652 0.24882 0.24974 0.25005 Eigenvalues --- 0.25182 0.25686 0.25890 0.26627 0.27337 Eigenvalues --- 0.27964 0.28713 0.29345 0.30306 0.30985 Eigenvalues --- 0.32480 0.32977 0.33965 0.34453 0.34511 Eigenvalues --- 0.34538 0.34628 0.34809 0.35085 0.35387 Eigenvalues --- 0.35412 0.35427 0.35446 0.35480 0.35554 Eigenvalues --- 0.35562 0.35647 0.35727 0.35932 0.36040 Eigenvalues --- 0.36409 0.41250 0.41975 0.42452 0.42749 Eigenvalues --- 0.43005 0.44373 0.45310 0.45626 0.46457 Eigenvalues --- 0.46778 0.47122 0.47594 0.47663 0.47886 Eigenvalues --- 0.48923 0.49218 0.49453 0.50309 0.52631 Eigenvalues --- 0.53473 0.54466 0.56452 0.57222 0.61430 Eigenvalues --- 0.64676 0.67369 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.97739679D-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= 7.18311583D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 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2.08241 A40 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 -0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D5 -2.80787 -0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72786 0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 -0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 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3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D30 -0.92046 0.00000 0.00000 0.00001 0.00001 -0.92045 D31 1.24678 0.00000 0.00000 0.00001 0.00001 1.24679 D32 -2.98774 0.00000 0.00000 0.00001 0.00001 -2.98773 D33 -2.99103 0.00000 0.00000 0.00001 0.00001 -2.99102 D34 -0.82379 0.00000 0.00000 0.00001 0.00001 -0.82378 D35 1.22488 0.00000 0.00000 0.00001 0.00001 1.22489 D36 1.17607 0.00000 0.00000 0.00001 0.00001 1.17608 D37 -2.93987 0.00000 0.00000 0.00001 0.00001 -2.93987 D38 -0.89121 0.00000 0.00000 0.00001 0.00001 -0.89120 D39 1.16809 -0.00000 0.00000 -0.00000 -0.00000 1.16809 D40 -0.91639 0.00000 0.00000 -0.00000 -0.00000 -0.91639 D41 -3.01735 0.00000 0.00000 -0.00000 -0.00000 -3.01735 D42 -3.06381 -0.00000 0.00000 -0.00000 -0.00000 -3.06381 D43 1.13490 -0.00000 0.00000 -0.00000 -0.00000 1.13490 D44 -0.96607 -0.00000 0.00000 0.00000 0.00000 -0.96607 D45 -0.95781 -0.00000 0.00000 -0.00000 -0.00000 -0.95781 D46 -3.04228 0.00000 0.00000 -0.00000 -0.00000 -3.04228 D47 1.13994 0.00000 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0.93420 0.00000 0.00000 0.00002 0.00002 0.93421 D67 -0.11355 0.00000 0.00000 0.00001 0.00001 -0.11354 D68 3.00037 0.00000 0.00000 0.00002 0.00002 3.00039 D69 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D70 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D72 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D73 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D78 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D79 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 0.00000 0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13672 D87 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D88 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D89 -3.05758 0.00000 0.00000 0.00002 0.00002 -3.05757 D90 0.08448 0.00000 0.00000 0.00002 0.00002 0.08450 D91 0.08754 0.00000 0.00000 0.00002 0.00002 0.08756 D92 -3.05358 0.00000 0.00000 0.00002 0.00002 -3.05356 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D101 -3.13732 0.00000 0.00000 0.00000 0.00000 -3.13732 D102 0.01067 0.00000 0.00000 0.00000 0.00000 0.01068 D103 0.00380 0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 -0.00000 0.00000 0.00000 0.00000 -3.13139 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D108 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000026 0.000004 NO Predicted change in Energy=-3.143049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702362 2.570461 2 9 0 -3.564993 -1.114168 1.737629 3 9 0 -6.999103 -1.095550 -1.435133 4 8 0 -0.862146 0.280403 -1.255505 5 7 0 -2.126937 2.034442 0.725074 6 7 0 1.548477 -1.023544 0.234881 7 7 0 -1.823584 2.734429 -0.388044 8 7 0 -3.505484 3.733560 0.729327 9 7 0 8.645247 0.941898 -1.674414 10 6 0 -1.552604 -0.212123 -0.136560 11 6 0 -0.885707 -1.564386 0.263636 12 6 0 -1.427503 0.802194 1.023166 13 6 0 -3.028602 -0.454411 -0.474304 14 6 0 -0.803196 -2.516052 -0.930996 15 6 0 0.477799 -1.384758 0.873804 16 6 0 -3.962324 -0.889767 0.466353 17 6 0 -3.505772 -0.248697 -1.770252 18 6 0 2.649113 -0.969169 1.059423 19 6 0 -5.297605 -1.112374 0.175632 20 6 0 -4.837419 -0.458848 -2.113364 21 6 0 -3.131495 2.640544 1.374638 22 6 0 2.401407 -1.305560 2.367204 23 6 0 -5.712472 -0.887606 -1.128187 24 6 0 3.944249 -0.567407 0.492922 25 6 0 -2.680125 3.741450 -0.342074 26 6 0 5.121805 -0.587488 1.254840 27 6 0 4.012593 -0.151058 -0.844329 28 6 0 6.331131 -0.200161 0.703348 29 6 0 5.217099 0.237917 -1.407369 30 6 0 6.385643 0.216282 -0.634566 31 6 0 7.631331 0.616234 -1.208072 32 1 0 -1.529128 -2.009815 1.028746 33 1 0 -0.369359 1.031714 1.173153 34 1 0 -1.842799 0.403437 1.948680 35 1 0 -0.146165 -2.103354 -1.697954 36 1 0 -1.793764 -2.677185 -1.363979 37 1 0 -0.405032 -3.482879 -0.612492 38 1 0 -1.058665 1.234919 -1.317609 39 1 0 -2.798061 0.078638 -2.523535 40 1 0 -5.985817 -1.448911 0.941739 41 1 0 -5.195631 -0.296152 -3.123568 42 1 0 -3.545583 2.261307 2.298611 43 1 0 3.084230 -1.338203 3.204180 44 1 0 -2.700283 4.504342 -1.108289 45 1 0 5.100806 -0.913992 2.289284 46 1 0 3.102725 -0.136488 -1.433702 47 1 0 7.236251 -0.220276 1.300829 48 1 0 5.259449 0.559851 -2.442489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.743883 4.675455 0.000000 4 O 4.600773 4.267208 6.291880 0.000000 5 N 5.063957 3.606525 6.180724 2.932413 0.000000 6 N 2.560063 5.330482 8.709493 3.119717 4.806271 7 N 5.921078 4.728921 6.523124 2.774724 1.349457 8 N 7.144565 4.951836 6.341180 4.780281 2.188015 9 N 9.346242 12.843653 15.778281 9.539580 11.090137 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661519 2.958338 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088321 6.376617 2.815838 5.020146 15 C 1.747397 4.142895 7.830638 3.016980 4.300895 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252688 9.966286 4.387397 5.651913 19 C 6.530853 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649724 21 C 5.945903 3.797044 6.067257 4.199745 1.341055 22 C 1.710911 6.002577 10.142557 5.127385 5.861579 23 C 7.490144 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631315 11.124446 5.184323 6.609298 25 C 7.062649 5.355856 6.576088 4.014755 2.087750 26 C 4.699993 8.716131 12.426202 6.546964 7.726541 27 C 4.971360 8.063120 11.067907 4.911039 6.703228 28 C 6.074220 9.991918 13.530335 7.470694 8.748305 29 C 6.288586 9.425725 12.288796 6.081290 7.855551 30 C 6.761532 10.315647 13.472685 7.274622 8.810128 31 C 8.186046 11.705944 14.731984 8.500246 10.048491 32 H 2.768400 2.334405 6.068543 3.302691 4.099465 33 H 3.267985 3.890440 7.435181 2.589533 2.072515 34 H 3.397287 2.305129 6.347017 3.353151 2.058671 35 H 4.379791 4.946727 6.931630 2.527981 5.188052 36 H 4.785272 3.898750 5.440789 3.102742 5.164744 37 H 3.825521 4.595564 7.061009 3.845089 5.932526 38 H 5.197552 4.597214 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323011 3.850849 40 H 6.934182 2.570191 2.607898 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446154 42 H 5.850916 3.421829 6.093943 4.874070 2.130738 43 H 2.446362 6.812719 11.102060 6.171107 6.684083 44 H 7.997381 6.357250 7.067211 4.608913 3.128953 45 H 4.430975 8.685648 12.661440 7.039098 7.961174 46 H 4.901271 7.447931 10.147253 3.990709 6.059919 47 H 6.773856 10.846969 14.522290 8.507030 9.648033 48 H 7.112381 9.906892 12.410770 6.241870 8.171081 6 7 8 9 10 6 N 0.000000 7 N 5.087356 0.000000 8 N 6.958236 2.252903 0.000000 9 N 7.607399 10.698800 12.696914 0.000000 10 C 3.226930 2.969653 4.486860 10.377520 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579269 2.425268 3.605171 10.428650 1.545785 13 C 4.666531 3.410016 4.383520 11.818151 1.533410 14 C 3.019473 5.376201 7.008330 10.088764 2.549673 15 C 1.298094 4.884293 6.487264 8.866451 2.553124 16 C 5.517283 4.294066 4.653280 12.918542 2.574774 17 C 5.492393 3.693143 4.701730 12.209585 2.546597 18 C 1.376308 5.984715 7.752657 6.861463 4.433725 19 C 6.846915 5.213871 5.196282 14.214283 3.864318 20 C 6.827357 4.717727 5.237482 13.562339 3.841697 21 C 6.052002 2.196928 1.323246 12.283068 3.593650 22 C 2.313833 6.462465 7.935159 7.769895 4.806105 23 C 7.389033 5.365669 5.447598 14.484113 4.329446 24 C 2.452421 6.704186 8.605390 5.392099 5.544174 25 C 6.396806 1.322826 1.352472 11.742090 4.116343 26 C 3.741542 7.872269 9.663216 4.830548 6.828223 27 C 2.828037 6.526499 8.607446 4.831675 5.610355 28 C 4.875572 8.735120 10.594047 3.509015 7.928358 29 C 4.212726 7.539417 9.636828 3.509857 6.902635 30 C 5.068657 8.590299 10.586116 2.591064 7.965381 31 C 6.463134 9.723919 11.726035 1.162565 9.283263 32 H 3.327853 4.960025 6.081282 10.933325 2.142472 33 H 2.963534 2.729714 4.163200 9.454090 2.159293 34 H 4.058834 3.300632 3.916767 11.109269 2.193480 35 H 2.788127 5.285238 7.158651 9.303926 2.827150 36 H 4.057272 5.498992 6.957699 11.052922 2.764281 37 H 3.253085 6.381033 7.968078 10.129851 3.498754 38 H 3.782601 1.922946 4.052170 9.714889 1.932041 39 H 5.264605 3.544454 4.943684 11.507194 2.708017 40 H 7.579325 6.049202 5.749363 15.054177 4.727129 41 H 7.569100 5.295113 5.825803 13.971496 4.711786 42 H 6.403021 3.226026 2.152160 12.889613 4.002484 43 H 3.357720 7.319634 8.675945 7.741089 5.824846 44 H 7.100253 2.102367 2.149253 11.905148 4.950400 45 H 4.105072 8.272015 9.904617 5.631900 7.116544 46 H 2.446779 5.796903 7.957663 5.651584 4.833259 47 H 5.842282 9.677974 11.460555 3.491130 8.905623 48 H 4.842186 7.688880 9.846669 3.492782 7.233071 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067795 0.000000 15 C 1.504566 2.904348 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818047 4.486170 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444979 5.903705 4.274699 2.218507 19 C 4.435866 4.400179 2.450247 4.836802 5.823824 20 C 4.742190 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606649 6.109616 5.429630 22 C 3.911152 4.572704 6.187376 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937106 5.568903 7.040522 5.325692 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142382 26 C 6.166604 6.699128 8.332873 6.603247 4.727327 27 C 5.217127 5.830168 7.057433 5.365867 4.119316 28 C 7.357798 7.829648 9.436954 7.676787 5.974431 29 C 6.579118 7.097650 8.327155 6.637412 5.504343 30 C 7.539899 8.008534 9.439466 7.696293 6.304057 31 C 8.914088 9.331424 10.738662 9.001624 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578105 34 H 2.761834 1.089980 2.830704 4.230453 3.120605 35 H 2.164542 4.181928 3.539036 1.090978 2.742198 36 H 2.170719 4.235409 2.693895 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408842 2.728672 3.779487 3.745092 39 H 3.758317 3.870536 2.129939 3.639792 4.941123 40 H 5.146288 5.084519 3.426270 5.612975 6.464291 41 H 5.626456 5.709689 3.426319 5.387839 7.025087 42 H 5.084486 2.870895 3.915540 6.385469 5.613508 43 H 4.945540 5.449207 7.188814 5.796473 3.496614 44 H 6.481074 4.457462 5.009886 7.274359 6.979283 45 H 6.353314 6.867836 8.598599 6.913324 4.857716 46 H 4.563709 5.238348 6.214072 4.601224 3.711200 47 H 8.297506 8.728298 10.419843 8.653574 6.871321 48 H 7.042616 7.535570 8.578710 6.964299 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638459 6.812397 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738764 4.286972 6.822376 4.496002 4.968154 22 C 6.654562 7.289052 1.372883 8.007191 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792711 1.469597 9.263344 9.160906 25 C 4.872963 4.317715 7.249476 5.538848 5.043202 26 C 9.123294 9.148828 2.509597 10.488294 10.514156 27 C 8.115595 7.575796 2.480454 9.415107 8.945831 28 C 10.319251 10.143259 3.778283 11.676391 11.521166 29 C 9.436330 8.743967 3.759877 10.718591 10.103328 30 C 10.464979 9.967251 4.270428 11.786434 11.340183 31 C 11.810359 11.184776 5.698907 13.117169 12.547712 32 H 2.737012 3.852668 4.305994 3.966689 4.819039 33 H 4.135342 4.487780 3.623208 5.466239 5.743389 34 H 2.891722 4.125678 4.780387 4.168581 5.119715 35 H 4.551932 3.838221 4.086940 5.570431 4.988469 36 H 3.353749 2.998930 5.341288 4.134724 3.840108 37 H 4.532379 4.627627 4.294395 5.493424 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603574 3.866747 2.148513 40 H 2.152477 3.866009 8.649047 1.083426 3.410674 41 H 3.841999 2.165488 8.915737 3.400197 1.084112 42 H 3.668802 4.780937 7.095479 4.354118 5.341685 43 H 7.573026 8.328273 2.219346 8.915059 9.581339 44 H 5.759224 4.866044 7.954516 6.319971 5.496432 45 H 9.244674 9.539164 2.743429 10.612909 10.879282 46 H 7.354765 6.618013 2.667357 8.608593 7.975697 47 H 11.249563 11.172440 4.654134 12.615842 12.549388 48 H 9.777723 8.828067 4.627650 11.004649 10.153463 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037203 8.844630 0.000000 24 C 7.818857 2.537353 9.797080 0.000000 25 C 2.088739 7.657315 5.589388 7.946433 0.000000 26 C 8.862928 3.025482 11.097317 1.402697 9.064213 27 C 7.984663 3.773955 9.757047 1.402233 7.758631 28 C 9.902601 4.408293 12.201453 2.424119 9.891003 29 C 9.122017 4.955587 10.990918 2.424830 8.704927 30 C 10.024463 5.215434 12.158397 2.801036 9.731419 31 C 11.251962 6.620271 13.428514 4.229534 10.809397 32 H 4.930828 4.211479 4.838603 5.685552 6.023371 33 H 3.202862 3.816511 6.126076 4.650496 3.870171 34 H 2.644789 4.594466 5.109625 6.045800 4.134127 35 H 6.391993 4.863343 5.725945 4.887797 6.513148 36 H 6.129257 5.779494 4.314448 6.389370 6.559635 37 H 6.991322 4.636313 5.930456 5.351463 7.578925 38 H 3.677037 5.657206 5.118488 5.617432 3.140621 39 H 4.676569 7.271162 3.372597 7.414522 4.264842 40 H 5.005816 8.508703 2.162030 9.979213 6.286145 41 H 5.754885 9.427750 2.144408 9.833106 5.510600 42 H 1.081211 6.934980 5.133615 8.207297 3.148502 43 H 7.603479 1.080668 9.816028 2.946978 8.462068 44 H 3.134424 8.477102 6.176308 8.510953 1.081432 45 H 9.013439 2.728763 11.340493 2.164408 9.441403 46 H 7.379985 4.038002 8.852413 2.146097 7.047795 47 H 10.755459 5.068601 13.191470 3.407417 10.804116 48 H 9.450274 5.897568 11.144755 3.408387 8.807449 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137920 8.072447 7.516551 8.388427 33 H 5.725502 4.966959 6.828967 6.204653 7.040087 34 H 7.068879 6.511066 8.290254 7.818736 8.626439 35 H 6.226424 4.672837 7.165456 5.859232 7.012562 36 H 7.684409 6.353357 8.742048 7.592886 8.706716 37 H 6.512767 5.538067 7.608124 6.788557 7.732887 38 H 6.938073 5.278501 7.794408 6.355099 7.544659 39 H 8.800234 7.018369 9.686725 8.094071 9.376970 40 H 11.145373 10.239270 12.382383 11.570178 12.582155 41 H 11.211816 9.487221 12.145811 10.566717 11.856796 42 H 9.183067 8.533675 10.303066 9.726921 10.555326 43 H 2.918083 4.319907 4.253430 5.319743 5.296388 44 H 9.627885 8.173440 10.343153 8.998709 10.058127 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357864 3.258346 0.000000 34 H 9.988469 2.601626 1.779663 0.000000 35 H 8.253823 3.058795 4.256961 4.739252 0.000000 36 H 9.985156 2.498109 4.714011 4.523975 1.776346 37 H 9.041049 2.475312 4.855033 4.871368 1.774353 38 H 8.712680 4.031751 2.592359 3.460473 3.481578 39 H 10.525762 4.311674 4.524649 4.584619 3.532028 40 H 13.939628 4.492690 6.144237 4.648625 6.441879 41 H 13.001251 5.798413 6.596813 6.120344 5.549365 42 H 11.829054 4.890924 3.587054 2.544328 6.824869 43 H 6.630529 5.144575 4.654982 5.374496 5.920459 44 H 11.039456 6.955053 4.764171 5.186305 7.108647 45 H 4.580027 6.837091 5.912210 7.075683 6.696518 46 H 4.596277 5.570195 4.496194 6.015833 3.807057 47 H 2.674027 8.950327 7.709027 9.123480 8.187720 48 H 2.674470 8.045958 6.706638 8.351572 6.071874 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980840 4.814773 0.000000 39 H 3.154004 4.697135 2.411793 0.000000 40 H 4.939464 6.139855 6.048506 4.950082 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393133 7.164723 4.507248 5.345646 4.643442 43 H 6.815848 5.598354 6.650647 8.331597 9.348618 44 H 7.243030 8.325244 3.664403 4.647509 7.102011 45 H 7.999393 6.733033 7.454299 9.302723 11.181021 46 H 5.516848 4.917019 4.383081 6.004440 9.485082 47 H 9.730303 8.526112 8.819265 10.742557 13.283884 48 H 7.835139 7.195756 6.452878 8.072274 11.914031 41 42 43 44 45 41 H 0.000000 42 H 6.217981 0.000000 43 H 10.472935 7.598089 0.000000 44 H 5.773461 4.165658 9.284036 0.000000 45 H 11.648919 9.211008 2.254677 10.087559 0.000000 46 H 8.470175 7.992471 4.791077 7.437614 4.296215 47 H 13.195936 11.108636 4.702317 11.263240 2.453246 48 H 10.512150 10.144041 6.341850 8.983119 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501310459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3443 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2718 1528. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002978 -0.000002019 2 9 0.000000446 -0.000002144 -0.000000277 3 9 -0.000000265 0.000001392 0.000000429 4 8 -0.000000271 0.000001368 0.000000588 5 7 0.000000058 -0.000000900 0.000002957 6 7 0.000000115 -0.000000293 -0.000001461 7 7 -0.000000130 0.000000303 0.000003641 8 7 -0.000000049 -0.000001042 0.000005219 9 7 -0.000000455 0.000002147 -0.000000778 10 6 -0.000000047 0.000000092 0.000000288 11 6 0.000000120 -0.000000380 -0.000001491 12 6 0.000000228 -0.000001249 0.000001305 13 6 -0.000000064 0.000000411 0.000000310 14 6 -0.000000126 0.000000993 -0.000002605 15 6 0.000000179 -0.000000944 -0.000001550 16 6 0.000000036 -0.000000668 -0.000000165 17 6 -0.000000395 0.000001900 0.000000607 18 6 0.000000363 -0.000001149 -0.000001578 19 6 0.000000083 -0.000000390 -0.000000018 20 6 -0.000000517 0.000002222 0.000000682 21 6 0.000000270 -0.000001682 0.000003763 22 6 0.000000534 -0.000002594 -0.000001942 23 6 -0.000000187 0.000001061 0.000000482 24 6 0.000000133 -0.000000448 -0.000001476 25 6 -0.000000165 0.000000349 0.000004998 26 6 0.000000213 -0.000001294 -0.000001743 27 6 -0.000000206 0.000001043 -0.000000936 28 6 0.000000147 -0.000000674 -0.000001390 29 6 -0.000000480 0.000001731 -0.000000871 30 6 -0.000000223 0.000000894 -0.000001120 31 6 -0.000000033 0.000001685 -0.000001033 32 1 0.000000327 -0.000001246 -0.000001852 33 1 0.000000238 -0.000001385 0.000001363 34 1 0.000000438 -0.000002302 0.000000969 35 1 -0.000000314 0.000001910 -0.000002273 36 1 -0.000000212 0.000001478 -0.000002544 37 1 -0.000000028 0.000000666 -0.000003792 38 1 -0.000000357 0.000001476 0.000001753 39 1 -0.000000558 0.000002790 0.000000816 40 1 0.000000289 -0.000001295 -0.000000202 41 1 -0.000000698 0.000003381 0.000000932 42 1 0.000000454 -0.000002741 0.000003446 43 1 0.000000776 -0.000003581 -0.000002139 44 1 -0.000000399 0.000001165 0.000005860 45 1 0.000000568 -0.000002457 -0.000002108 46 1 -0.000000291 0.000001709 -0.000000766 47 1 0.000000348 -0.000001262 -0.000001788 48 1 -0.000000547 0.000002933 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000037 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 21 22 60 DE= 4.73D-11 DEPred=-3.14D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00081 0.00122 0.00272 0.00369 0.00498 Eigenvalues --- 0.00574 0.00987 0.01246 0.01485 0.01522 Eigenvalues --- 0.01810 0.01910 0.01975 0.02073 0.02074 Eigenvalues --- 0.02136 0.02145 0.02169 0.02175 0.02189 Eigenvalues --- 0.02190 0.02208 0.02212 0.02232 0.02241 Eigenvalues --- 0.02251 0.02269 0.02277 0.02301 0.02481 Eigenvalues --- 0.02520 0.02533 0.02927 0.03878 0.04272 Eigenvalues --- 0.04843 0.04962 0.05520 0.05616 0.05697 Eigenvalues --- 0.05884 0.05944 0.06557 0.06765 0.07016 Eigenvalues --- 0.07349 0.08209 0.08670 0.09386 0.12356 Eigenvalues --- 0.14562 0.15163 0.15873 0.15970 0.15989 Eigenvalues --- 0.16002 0.16003 0.16008 0.16012 0.16028 Eigenvalues --- 0.16048 0.16082 0.16126 0.17000 0.17455 Eigenvalues --- 0.17880 0.18852 0.20410 0.22011 0.22265 Eigenvalues --- 0.22727 0.22854 0.23441 0.23910 0.24234 Eigenvalues --- 0.24289 0.24683 0.24878 0.24978 0.25004 Eigenvalues --- 0.25183 0.25691 0.25886 0.26601 0.27414 Eigenvalues --- 0.27961 0.28789 0.29375 0.30362 0.31069 Eigenvalues --- 0.32516 0.32998 0.34087 0.34455 0.34519 Eigenvalues --- 0.34541 0.34631 0.34811 0.35093 0.35397 Eigenvalues --- 0.35410 0.35427 0.35464 0.35513 0.35553 Eigenvalues --- 0.35589 0.35662 0.35743 0.36010 0.36048 Eigenvalues --- 0.36443 0.41206 0.41969 0.42467 0.42784 Eigenvalues --- 0.42975 0.44497 0.45324 0.45628 0.46455 Eigenvalues --- 0.46783 0.47351 0.47593 0.47661 0.48071 Eigenvalues --- 0.48972 0.49259 0.49701 0.50321 0.52548 Eigenvalues --- 0.53497 0.54536 0.56450 0.57335 0.61814 Eigenvalues --- 0.64763 0.67422 1.26513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.69792997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25323 0.74677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 0.00000 -0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 -0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 -0.00000 2.50057 R14 2.55580 0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 -0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 0.00000 -0.00000 0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 -0.00000 0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 -0.00000 0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 0.00000 -0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 -0.00000 0.00000 2.10951 A38 2.19086 -0.00000 -0.00000 0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 -0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 0.00000 -0.00000 2.13391 A43 2.05589 0.00000 -0.00000 0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 -0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09471 0.00000 -0.00000 0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 -0.00000 0.00000 -0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 -0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 0.00000 -0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 0.00000 2.00230 A67 2.12290 0.00000 -0.00000 0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 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-0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 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 0.000018 0.000004 NO Predicted change in Energy=-1.039181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702348 2.570462 2 9 0 -3.564996 -1.114178 1.737624 3 9 0 -6.999099 -1.095555 -1.435146 4 8 0 -0.862146 0.280415 -1.255497 5 7 0 -2.126947 2.034442 0.725086 6 7 0 1.548480 -1.023542 0.234880 7 7 0 -1.823592 2.734435 -0.388027 8 7 0 -3.505502 3.733553 0.729341 9 7 0 8.645255 0.941870 -1.674426 10 6 0 -1.552605 -0.212118 -0.136556 11 6 0 -0.885705 -1.564381 0.263635 12 6 0 -1.427509 0.802194 1.023174 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803192 -2.516043 -0.931000 15 6 0 0.477800 -1.384751 0.873803 16 6 0 -3.962325 -0.889772 0.466348 17 6 0 -3.505770 -0.248689 -1.770253 18 6 0 2.649115 -0.969163 1.059422 19 6 0 -5.297604 -1.112381 0.175623 20 6 0 -4.837415 -0.458842 -2.113368 21 6 0 -3.131510 2.640535 1.374648 22 6 0 2.401408 -1.305547 2.367204 23 6 0 -5.712469 -0.887608 -1.128196 24 6 0 3.944252 -0.567407 0.492920 25 6 0 -2.680138 3.741453 -0.342056 26 6 0 5.121804 -0.587464 1.254845 27 6 0 4.012602 -0.151087 -0.844340 28 6 0 6.331131 -0.200144 0.703351 29 6 0 5.217109 0.237880 -1.407382 30 6 0 6.385649 0.216267 -0.634573 31 6 0 7.631338 0.616212 -1.208081 32 1 0 -1.529125 -2.009814 1.028744 33 1 0 -0.369367 1.031718 1.173164 34 1 0 -1.842807 0.403432 1.948686 35 1 0 -0.146162 -2.103341 -1.697957 36 1 0 -1.793760 -2.677178 -1.363983 37 1 0 -0.405025 -3.482869 -0.612499 38 1 0 -1.058667 1.234931 -1.317598 39 1 0 -2.798058 0.078652 -2.523533 40 1 0 -5.985817 -1.448924 0.941727 41 1 0 -5.195625 -0.296142 -3.123573 42 1 0 -3.545601 2.261292 2.298618 43 1 0 3.084230 -1.338188 3.204182 44 1 0 -2.700296 4.504348 -1.108268 45 1 0 5.100801 -0.913943 2.289297 46 1 0 3.102738 -0.136535 -1.433719 47 1 0 7.236248 -0.220241 1.300837 48 1 0 5.259463 0.559791 -2.442510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063948 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330486 8.709493 3.119718 4.806280 7 N 5.921068 4.728922 6.523124 2.774725 1.349457 8 N 7.144557 4.951836 6.341175 4.780280 2.188015 9 N 9.346243 12.843662 15.778281 9.539586 11.090163 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661511 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088318 6.376615 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016978 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252692 9.966286 4.387396 5.651919 19 C 6.530854 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133425 4.649722 21 C 5.945895 3.797043 6.067252 4.199744 1.341055 22 C 1.710911 6.002580 10.142558 5.127380 5.861577 23 C 7.490145 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631321 11.124446 5.184325 6.609310 25 C 7.062639 5.355856 6.576086 4.014755 2.087750 26 C 4.699993 8.716134 12.426202 6.546960 7.726540 27 C 4.971361 8.063130 11.067909 4.911049 6.703260 28 C 6.074220 9.991922 13.530334 7.470693 8.748310 29 C 6.288587 9.425736 12.288798 6.081301 7.855585 30 C 6.761533 10.315655 13.472686 7.274626 8.810149 31 C 8.186047 11.705953 14.731985 8.500252 10.048515 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267974 3.890441 7.435181 2.589533 2.072515 34 H 3.397281 2.305130 6.347017 3.353151 2.058671 35 H 4.379794 4.946724 6.931626 2.527982 5.188052 36 H 4.785275 3.898744 5.440786 3.102745 5.164744 37 H 3.825528 4.595562 7.061008 3.845089 5.932527 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934184 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850910 3.421826 6.093936 4.874069 2.130738 43 H 2.446362 6.812722 11.102061 6.171102 6.684080 44 H 7.997371 6.357251 7.067210 4.608913 3.128953 45 H 4.430975 8.685647 12.661439 7.039090 7.961160 46 H 4.901272 7.447944 10.147257 3.990728 6.059965 47 H 6.773856 10.846971 14.522289 8.507026 9.648031 48 H 7.112382 9.906905 12.410773 6.241886 8.171127 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698826 12.696948 0.000000 10 C 3.226933 2.969654 4.486859 10.377528 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428669 1.545785 13 C 4.666533 3.410017 4.383517 11.818156 1.533410 14 C 3.019469 5.376203 7.008328 10.088756 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294067 4.653277 12.918549 2.574774 17 C 5.492394 3.693143 4.701726 12.209587 2.546597 18 C 1.376308 5.984718 7.752664 6.861463 4.433726 19 C 6.846917 5.213872 5.196279 14.214287 3.864318 20 C 6.827357 4.717727 5.237477 13.562339 3.841697 21 C 6.052011 2.196928 1.323246 12.283099 3.593649 22 C 2.313833 6.462459 7.935157 7.769896 4.806103 23 C 7.389034 5.365669 5.447593 14.484115 4.329446 24 C 2.452421 6.704196 8.605404 5.392099 5.544178 25 C 6.396814 1.322826 1.352472 11.742121 4.116343 26 C 3.741542 7.872265 9.663216 4.830549 6.828222 27 C 2.828036 6.526532 8.607484 4.831675 5.610366 28 C 4.875572 8.735122 10.594055 3.509015 7.928359 29 C 4.212725 7.539452 9.636870 3.509857 6.902646 30 C 5.068657 8.590319 10.586143 2.591064 7.965388 31 C 6.463134 9.723943 11.726066 1.162565 9.283270 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963546 2.729714 4.163201 9.454113 2.159293 34 H 4.058843 3.300632 3.916767 11.109289 2.193480 35 H 2.788124 5.285240 7.158650 9.303918 2.827150 36 H 4.057270 5.498994 6.957696 11.052914 2.764282 37 H 3.253079 6.381034 7.968077 10.129836 3.498754 38 H 3.782605 1.922947 4.052169 9.714902 1.932041 39 H 5.264604 3.544454 4.943680 11.507195 2.708017 40 H 7.579327 6.049203 5.749360 15.054183 4.727129 41 H 7.569099 5.295112 5.825797 13.971495 4.711786 42 H 6.403031 3.226026 2.152159 12.889644 4.002482 43 H 3.357720 7.319627 8.675942 7.741090 5.824844 44 H 7.100261 2.102367 2.149252 11.905180 4.950400 45 H 4.105074 8.271997 9.904601 5.631900 7.116539 46 H 2.446777 5.796953 7.957716 5.651584 4.833276 47 H 5.842283 9.677969 11.460554 3.491130 8.905622 48 H 4.842185 7.688930 9.846726 3.492782 7.233086 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444984 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572702 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176069 6.524920 24 C 4.937106 5.568914 7.040524 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166605 6.699129 8.332873 6.603250 4.727328 27 C 5.217126 5.830194 7.057441 5.365854 4.119316 28 C 7.357799 7.829653 9.436955 7.676787 5.974431 29 C 6.579117 7.097676 8.327163 6.637398 5.504343 30 C 7.539898 8.008550 9.439470 7.696286 6.304057 31 C 8.914087 9.331442 10.738667 9.001616 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230453 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745091 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612972 6.464293 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945539 5.449204 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353316 6.867826 8.598596 6.913333 4.857717 46 H 4.563707 5.238384 6.214084 4.601203 3.711199 47 H 8.297507 8.728297 10.419842 8.653578 6.871322 48 H 7.042614 7.535604 8.578721 6.964280 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286968 6.822384 4.495999 4.968149 22 C 6.654564 7.289050 1.372883 8.007193 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792712 1.469597 9.263346 9.160906 25 C 4.872963 4.317713 7.249481 5.538847 5.043200 26 C 9.123295 9.148826 2.509597 10.488295 10.514154 27 C 8.115603 7.575800 2.480454 9.415112 8.945833 28 C 10.319253 10.143258 3.778283 11.676393 11.521165 29 C 9.436338 8.743972 3.759877 10.718597 10.103330 30 C 10.464985 9.967252 4.270428 11.786438 11.340184 31 C 11.810365 11.184778 5.698907 13.117173 12.547712 32 H 2.737014 3.852670 4.305994 3.966691 4.819042 33 H 4.135343 4.487780 3.623215 5.466239 5.743389 34 H 2.891723 4.125678 4.780394 4.168581 5.119715 35 H 4.551929 3.838218 4.086939 5.570427 4.988466 36 H 3.353745 2.998931 5.341286 4.134719 3.840108 37 H 4.532377 4.627627 4.294392 5.493422 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216758 39 H 3.351530 1.084177 6.603573 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668798 4.780931 7.095488 4.354113 5.341679 43 H 7.573027 8.328272 2.219346 8.915061 9.581338 44 H 5.759224 4.866043 7.954520 6.319971 5.496431 45 H 9.244673 9.539160 2.743430 10.612908 10.879279 46 H 7.354776 6.618021 2.667357 8.608600 7.975702 47 H 11.249564 11.172437 4.654134 12.615843 12.549385 48 H 9.777733 8.828073 4.627650 11.004656 10.153467 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037199 8.844631 0.000000 24 C 7.818872 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589387 7.946445 0.000000 26 C 8.862930 3.025482 11.097316 1.402697 9.064210 27 C 7.984698 3.773955 9.757050 1.402233 7.758667 28 C 9.902610 4.408293 12.201453 2.424119 9.891007 29 C 9.122056 4.955587 10.990921 2.424830 8.704967 30 C 10.024488 5.215435 12.158399 2.801036 9.731443 31 C 11.251991 6.620272 13.428516 4.229534 10.809425 32 H 4.930826 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816508 6.126076 4.650509 3.870171 34 H 2.644789 4.594467 5.109625 6.045811 4.134127 35 H 6.391992 4.863345 5.725941 4.887794 6.513149 36 H 6.129254 5.779495 4.314445 6.389366 6.559635 37 H 6.991321 4.636316 5.930454 5.351456 7.578925 38 H 3.677036 5.657200 5.118488 5.617436 3.140621 39 H 4.676564 7.271160 3.372597 7.414521 4.264840 40 H 5.005813 8.508706 2.162030 9.979217 6.286145 41 H 5.754879 9.427749 2.144408 9.833105 5.510597 42 H 1.081211 6.934981 5.133609 8.207313 3.148502 43 H 7.603477 1.080668 9.816029 2.946979 8.462062 44 H 3.134424 8.477097 6.176307 8.510964 1.081432 45 H 9.013426 2.728763 11.340492 2.164408 9.441384 46 H 7.380034 4.038003 8.852419 2.146097 7.047848 47 H 10.755460 5.068601 13.191469 3.407417 10.804112 48 H 9.450325 5.897569 11.144760 3.408387 8.807505 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137918 8.072447 7.516549 8.388427 33 H 5.725502 4.966991 6.828973 6.204685 7.040107 34 H 7.068882 6.511090 8.290261 7.818760 8.626456 35 H 6.226427 4.672823 7.165456 5.859218 7.012555 36 H 7.684412 6.353345 8.742049 7.592874 8.706710 37 H 6.512770 5.538045 7.608123 6.788535 7.732875 38 H 6.938069 5.278521 7.794407 6.355119 7.544669 39 H 8.800231 7.018372 9.686722 8.094075 9.376971 40 H 11.145375 10.239276 12.382386 11.570184 12.582160 41 H 11.211813 9.487222 12.145808 10.566718 11.856795 42 H 9.183071 8.533709 10.303076 9.726959 10.555352 43 H 2.918083 4.319908 4.253430 5.319745 5.296389 44 H 9.627881 8.173477 10.343156 8.998751 10.058151 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357886 3.258345 0.000000 34 H 9.988487 2.601624 1.779663 0.000000 35 H 8.253815 3.058795 4.256964 4.739253 0.000000 36 H 9.985149 2.498109 4.714013 4.523974 1.776346 37 H 9.041035 2.475312 4.855034 4.871368 1.774353 38 H 8.712692 4.031751 2.592359 3.460473 3.481579 39 H 10.525763 4.311676 4.524648 4.584619 3.532027 40 H 13.939633 4.492691 6.144238 4.648626 6.441875 41 H 13.001250 5.798416 6.596812 6.120344 5.549362 42 H 11.829083 4.890921 3.587055 2.544328 6.824867 43 H 6.630531 5.144575 4.654978 5.374496 5.920461 44 H 11.039485 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837093 5.912198 7.075675 6.696528 46 H 4.596277 5.570192 4.496239 6.015865 3.807032 47 H 2.674027 8.950328 7.709026 9.123482 8.187724 48 H 2.674470 8.045955 6.706679 8.351604 6.071854 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154008 4.697136 2.411792 0.000000 40 H 4.939458 6.139852 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766566 2.499769 4.298833 42 H 6.393128 7.164720 4.507247 5.345641 4.643438 43 H 6.815850 5.598357 6.650641 8.331594 9.348621 44 H 7.243031 8.325244 3.664403 4.647507 7.102012 45 H 7.999401 6.733047 7.454287 9.302717 11.181021 46 H 5.516830 4.916986 4.383114 6.004447 9.485089 47 H 9.730306 8.526116 8.819260 10.742553 13.283886 48 H 7.835122 7.195725 6.452907 8.072280 11.914038 41 42 43 44 45 41 H 0.000000 42 H 6.217974 0.000000 43 H 10.472934 7.598090 0.000000 44 H 5.773459 4.165658 9.284029 0.000000 45 H 11.648915 9.210997 2.254674 10.087538 0.000000 46 H 8.470177 7.992517 4.791078 7.437668 4.296215 47 H 13.195933 11.108639 4.702317 11.263234 2.453245 48 H 10.512152 10.144090 6.341852 8.983179 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498393412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3122 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1625 859. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002933 -0.000002001 2 9 0.000000433 -0.000002126 -0.000000358 3 9 -0.000000288 0.000001389 0.000000439 4 8 -0.000000291 0.000001395 0.000000609 5 7 0.000000168 -0.000000906 0.000002794 6 7 0.000000096 -0.000000239 -0.000001410 7 7 -0.000000237 0.000000372 0.000003709 8 7 0.000000019 -0.000000886 0.000005140 9 7 -0.000000407 0.000002173 -0.000000789 10 6 -0.000000007 0.000000108 0.000000207 11 6 0.000000131 -0.000000368 -0.000001487 12 6 0.000000195 -0.000001215 0.000001335 13 6 -0.000000079 0.000000420 0.000000253 14 6 -0.000000129 0.000001010 -0.000002598 15 6 0.000000256 -0.000000999 -0.000001598 16 6 0.000000159 -0.000000690 0.000000028 17 6 -0.000000418 0.000001889 0.000000577 18 6 0.000000276 -0.000001143 -0.000001604 19 6 0.000000046 -0.000000401 0.000000033 20 6 -0.000000447 0.000002234 0.000000678 21 6 0.000000241 -0.000001745 0.000003848 22 6 0.000000584 -0.000002649 -0.000001965 23 6 -0.000000228 0.000001085 0.000000353 24 6 0.000000121 -0.000000465 -0.000001446 25 6 -0.000000143 0.000000216 0.000004958 26 6 0.000000297 -0.000001292 -0.000001756 27 6 -0.000000184 0.000001071 -0.000000968 28 6 0.000000168 -0.000000631 -0.000001572 29 6 -0.000000327 0.000001762 -0.000000806 30 6 -0.000000152 0.000000905 -0.000001099 31 6 -0.000000299 0.000001600 -0.000000930 32 1 0.000000293 -0.000001253 -0.000001841 33 1 0.000000239 -0.000001385 0.000001363 34 1 0.000000425 -0.000002322 0.000000993 35 1 -0.000000316 0.000001913 -0.000002269 36 1 -0.000000225 0.000001476 -0.000002553 37 1 -0.000000025 0.000000663 -0.000003786 38 1 -0.000000339 0.000001425 0.000001766 39 1 -0.000000575 0.000002767 0.000000835 40 1 0.000000263 -0.000001295 -0.000000185 41 1 -0.000000695 0.000003373 0.000000953 42 1 0.000000427 -0.000002770 0.000003524 43 1 0.000000775 -0.000003590 -0.000002130 44 1 -0.000000406 0.000001153 0.000005875 45 1 0.000000556 -0.000002486 -0.000002102 46 1 -0.000000318 0.000001725 -0.000000762 47 1 0.000000305 -0.000001285 -0.000001804 48 1 -0.000000570 0.000002947 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005875 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000017 Search for a local minimum. Step number 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 21 22 61 DE= -4.59D-11 DEPred=-1.04D-11 R= 4.42D+00 Trust test= 4.42D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00072 0.00216 0.00281 0.00358 0.00511 Eigenvalues --- 0.00567 0.00991 0.01254 0.01484 0.01523 Eigenvalues --- 0.01806 0.01908 0.01971 0.02073 0.02074 Eigenvalues --- 0.02136 0.02145 0.02166 0.02176 0.02186 Eigenvalues --- 0.02192 0.02207 0.02212 0.02235 0.02242 Eigenvalues --- 0.02251 0.02269 0.02277 0.02298 0.02481 Eigenvalues --- 0.02518 0.02534 0.02927 0.03882 0.04327 Eigenvalues --- 0.04857 0.04958 0.05517 0.05613 0.05693 Eigenvalues --- 0.05874 0.05939 0.06564 0.06760 0.07017 Eigenvalues --- 0.07336 0.08221 0.08609 0.09389 0.12324 Eigenvalues --- 0.14271 0.15050 0.15858 0.15969 0.15995 Eigenvalues --- 0.16003 0.16003 0.16008 0.16009 0.16022 Eigenvalues --- 0.16048 0.16082 0.16127 0.16953 0.17435 Eigenvalues --- 0.17892 0.18858 0.20245 0.21878 0.22192 Eigenvalues --- 0.22641 0.22791 0.23417 0.23915 0.24124 Eigenvalues --- 0.24264 0.24664 0.24886 0.24981 0.25005 Eigenvalues --- 0.25189 0.25695 0.25884 0.26607 0.27340 Eigenvalues --- 0.27980 0.28731 0.29384 0.30260 0.31038 Eigenvalues --- 0.32551 0.32967 0.33846 0.34452 0.34503 Eigenvalues --- 0.34541 0.34629 0.34809 0.35067 0.35388 Eigenvalues --- 0.35416 0.35432 0.35438 0.35478 0.35556 Eigenvalues --- 0.35566 0.35643 0.35729 0.35929 0.36045 Eigenvalues --- 0.36382 0.41240 0.42036 0.42460 0.42736 Eigenvalues --- 0.42999 0.44197 0.45293 0.45635 0.46422 Eigenvalues --- 0.46764 0.47092 0.47603 0.47664 0.47876 Eigenvalues --- 0.48887 0.49235 0.49446 0.50250 0.52637 Eigenvalues --- 0.53491 0.54470 0.56468 0.57239 0.61399 Eigenvalues --- 0.64697 0.67378 1.26562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.00452247D-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= 7.17085253D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -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 0.000267 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.144928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702343 2.570471 2 9 0 -3.564996 -1.114165 1.737631 3 9 0 -6.999099 -1.095562 -1.435139 4 8 0 -0.862144 0.280402 -1.255501 5 7 0 -2.126943 2.034446 0.725068 6 7 0 1.548478 -1.023542 0.234886 7 7 0 -1.823586 2.734430 -0.388050 8 7 0 -3.505494 3.733560 0.729310 9 7 0 8.645248 0.941892 -1.674419 10 6 0 -1.552604 -0.212121 -0.136556 11 6 0 -0.885706 -1.564382 0.263645 12 6 0 -1.427507 0.802199 1.023166 13 6 0 -3.028601 -0.454413 -0.474303 14 6 0 -0.803194 -2.516053 -0.930984 15 6 0 0.477800 -1.384750 0.873812 16 6 0 -3.962324 -0.889768 0.466354 17 6 0 -3.505769 -0.248704 -1.770253 18 6 0 2.649114 -0.969164 1.059427 19 6 0 -5.297605 -1.112378 0.175630 20 6 0 -4.837414 -0.458857 -2.113366 21 6 0 -3.131505 2.640546 1.374626 22 6 0 2.401410 -1.305545 2.367210 23 6 0 -5.712469 -0.887615 -1.128190 24 6 0 3.944251 -0.567407 0.492923 25 6 0 -2.680130 3.741449 -0.342088 26 6 0 5.121816 -0.587537 1.254825 27 6 0 4.012585 -0.151012 -0.844314 28 6 0 6.331141 -0.200211 0.703331 29 6 0 5.217091 0.237962 -1.407356 30 6 0 6.385644 0.216279 -0.634568 31 6 0 7.631332 0.616229 -1.208076 32 1 0 -1.529127 -2.009810 1.028757 33 1 0 -0.369364 1.031722 1.173155 34 1 0 -1.842806 0.403445 1.948681 35 1 0 -0.146166 -2.103356 -1.697944 36 1 0 -1.793763 -2.677191 -1.363964 37 1 0 -0.405027 -3.482877 -0.612476 38 1 0 -1.058663 1.234918 -1.317608 39 1 0 -2.798057 0.078631 -2.523535 40 1 0 -5.985817 -1.448914 0.941737 41 1 0 -5.195625 -0.296165 -3.123572 42 1 0 -3.545597 2.261311 2.298598 43 1 0 3.084233 -1.338179 3.204187 44 1 0 -2.700287 4.504338 -1.108305 45 1 0 5.100824 -0.914082 2.289256 46 1 0 3.102711 -0.136406 -1.433676 47 1 0 7.236270 -0.220364 1.300800 48 1 0 5.259434 0.559932 -2.442465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600770 4.267208 6.291881 0.000000 5 N 5.063955 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330485 8.709492 3.119715 4.806276 7 N 5.921074 4.728923 6.523126 2.774724 1.349457 8 N 7.144564 4.951837 6.341178 4.780280 2.188015 9 N 9.346241 12.843656 15.778278 9.539579 11.090144 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362329 2.389893 3.834729 12 C 3.661517 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915801 4.088318 6.376614 2.815839 5.020145 15 C 1.747397 4.142897 7.830638 3.016978 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252691 9.966286 4.387396 5.651919 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133426 4.649723 21 C 5.945903 3.797044 6.067254 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127382 5.861582 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631318 11.124445 5.184322 6.609305 25 C 7.062646 5.355857 6.576088 4.014754 2.087749 26 C 4.699993 8.716142 12.426205 6.546971 7.726573 27 C 4.971359 8.063115 11.067901 4.911026 6.703207 28 C 6.074220 9.991927 13.530337 7.470701 8.748334 29 C 6.288585 9.425722 12.288790 6.081280 7.855534 30 C 6.761531 10.315650 13.472683 7.274621 8.810135 31 C 8.186046 11.705947 14.731982 8.500245 10.048498 32 H 2.768401 2.334405 6.068544 3.302691 4.099465 33 H 3.267981 3.890440 7.435181 2.589534 2.072515 34 H 3.397288 2.305129 6.347017 3.353151 2.058671 35 H 4.379793 4.946723 6.931624 2.527980 5.188051 36 H 4.785273 3.898744 5.440785 3.102746 5.164745 37 H 3.825524 4.595563 7.061008 3.845089 5.932527 38 H 5.197547 4.597214 6.382299 0.976513 2.439875 39 H 6.458071 4.490934 4.495786 2.323011 3.850848 40 H 6.934185 2.570191 2.607899 5.836987 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850918 3.421827 6.093937 4.874069 2.130738 43 H 2.446363 6.812724 11.102062 6.171103 6.684084 44 H 7.997378 6.357252 7.067213 4.608912 3.128953 45 H 4.430974 8.685663 12.661445 7.039111 7.961226 46 H 4.901271 7.447920 10.147243 3.990683 6.059872 47 H 6.773856 10.846982 14.522295 8.507041 9.648077 48 H 7.112381 9.906884 12.410761 6.241854 8.171047 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958240 2.252903 0.000000 9 N 7.607399 10.698804 12.696923 0.000000 10 C 3.226931 2.969654 4.486859 10.377521 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579274 2.425268 3.605171 10.428657 1.545785 13 C 4.666531 3.410018 4.383518 11.818151 1.533410 14 C 3.019471 5.376202 7.008328 10.088763 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294068 4.653279 12.918544 2.574774 17 C 5.492392 3.693144 4.701727 12.209583 2.546597 18 C 1.376308 5.984717 7.752664 6.861462 4.433726 19 C 6.846915 5.213873 5.196281 14.214283 3.864318 20 C 6.827355 4.717728 5.237479 13.562336 3.841697 21 C 6.052007 2.196928 1.323246 12.283078 3.593649 22 C 2.313833 6.462464 7.935163 7.769894 4.806105 23 C 7.389033 5.365671 5.447596 14.484112 4.329446 24 C 2.452421 6.704191 8.605399 5.392099 5.544175 25 C 6.396809 1.322826 1.352472 11.742096 4.116343 26 C 3.741540 7.872300 9.663256 4.830548 6.828232 27 C 2.828039 6.526472 8.607421 4.831675 5.610346 28 C 4.875570 8.735148 10.594084 3.509015 7.928366 29 C 4.212728 7.539394 9.636806 3.509858 6.902628 30 C 5.068657 8.590303 10.586125 2.591064 7.965383 31 C 6.463134 9.723923 11.726044 1.162565 9.283264 32 H 3.327853 4.960026 6.081282 10.933325 2.142473 33 H 2.963542 2.729713 4.163200 9.454099 2.159293 34 H 4.058841 3.300632 3.916767 11.109277 2.193480 35 H 2.788126 5.285237 7.158648 9.303926 2.827149 36 H 4.057271 5.498994 6.957697 11.052922 2.764282 37 H 3.253080 6.381033 7.968077 10.129846 3.498754 38 H 3.782600 1.922946 4.052168 9.714889 1.932041 39 H 5.264603 3.544455 4.943680 11.507191 2.708018 40 H 7.579326 6.049204 5.749362 15.054178 4.727129 41 H 7.569098 5.295114 5.825798 13.971492 4.711786 42 H 6.403028 3.226026 2.152160 12.889625 4.002483 43 H 3.357720 7.319631 8.675947 7.741086 5.824846 44 H 7.100255 2.102367 2.149252 11.905153 4.950400 45 H 4.105068 8.272065 9.904681 5.631901 7.116559 46 H 2.446784 5.796846 7.957607 5.651584 4.833240 47 H 5.842280 9.678016 11.460611 3.491130 8.905636 48 H 4.842189 7.688838 9.846625 3.492782 7.233059 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870114 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818044 4.486171 17 C 3.568260 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444984 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894826 2.531137 3.606647 6.109614 5.429632 22 C 3.911152 4.572707 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568910 7.040522 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166602 6.699154 8.332880 6.603233 4.727325 27 C 5.217129 5.830154 7.057426 5.365879 4.119317 28 C 7.357797 7.829671 9.436960 7.676774 5.974429 29 C 6.579120 7.097639 8.327149 6.637422 5.504344 30 C 7.539898 8.008540 9.439466 7.696291 6.304057 31 C 8.914088 9.331431 10.738662 9.001623 7.714350 32 H 1.094437 2.813850 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761835 1.089980 2.830704 4.230453 3.120608 35 H 2.164542 4.181928 3.539031 1.090978 2.742199 36 H 2.170719 4.235409 2.693894 1.093007 3.440646 37 H 2.163160 4.699220 4.009218 1.093039 2.718560 38 H 3.219682 2.408841 2.728673 3.779488 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084518 3.426270 5.612971 6.464292 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084485 2.870895 3.915536 6.385467 5.613511 43 H 4.945540 5.449208 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009887 7.274359 6.979282 45 H 6.353309 6.867876 8.598611 6.913298 4.857712 46 H 4.563713 5.238313 6.214057 4.601252 3.711202 47 H 8.297503 8.728330 10.419853 8.653556 6.871319 48 H 7.042619 7.535547 8.578699 6.964318 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738762 4.286968 6.822384 4.496000 4.968150 22 C 6.654565 7.289052 1.372883 8.007194 8.555292 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913188 7.792710 1.469597 9.263345 9.160904 25 C 4.872964 4.317714 7.249480 5.538849 5.043201 26 C 9.123302 9.148832 2.509596 10.488300 10.514159 27 C 8.115589 7.575787 2.480454 9.415102 8.945823 28 C 10.319258 10.143263 3.778282 11.676397 11.521168 29 C 9.436325 8.743960 3.759877 10.718586 10.103321 30 C 10.464981 9.967249 4.270427 11.786435 11.340180 31 C 11.810360 11.184774 5.698906 13.117169 12.547709 32 H 2.737013 3.852670 4.305994 3.966691 4.819041 33 H 4.135342 4.487780 3.623216 5.466239 5.743389 34 H 2.891722 4.125677 4.780395 4.168581 5.119714 35 H 4.551928 3.838216 4.086940 5.570425 4.988463 36 H 3.353745 2.998931 5.341286 4.134719 3.840107 37 H 4.532378 4.627627 4.294390 5.493423 5.571663 38 H 4.015976 2.897300 4.925026 5.070324 4.216760 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866010 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668799 4.780932 7.095489 4.354113 5.341680 43 H 7.573029 8.328273 2.219346 8.915062 9.581340 44 H 5.759225 4.866044 7.954519 6.319973 5.496433 45 H 9.244686 9.539171 2.743428 10.612919 10.879287 46 H 7.354753 6.617998 2.667358 8.608582 7.975684 47 H 11.249574 11.172447 4.654133 12.615851 12.549392 48 H 9.777713 8.828054 4.627650 11.004640 10.153452 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037200 8.844632 0.000000 24 C 7.818867 2.537353 9.797080 0.000000 25 C 2.088739 7.657316 5.589389 7.946439 0.000000 26 C 8.862966 3.025483 11.097321 1.402697 9.064249 27 C 7.984642 3.773953 9.757040 1.402233 7.758603 28 C 9.902637 4.408293 12.201457 2.424119 9.891036 29 C 9.122000 4.955585 10.990911 2.424830 8.704902 30 C 10.024473 5.215433 12.158395 2.801036 9.731425 31 C 11.251972 6.620270 13.428513 4.229534 10.809403 32 H 4.930827 4.211480 4.838605 5.685552 6.023371 33 H 3.202862 3.816513 6.126076 4.650506 3.870170 34 H 2.644789 4.594472 5.109625 6.045809 4.134127 35 H 6.391991 4.863344 5.725939 4.887795 6.513146 36 H 6.129254 5.779493 4.314444 6.389368 6.559636 37 H 6.991321 4.636312 5.930455 5.351457 7.578924 38 H 3.677035 5.657202 5.118489 5.617432 3.140620 39 H 4.676564 7.271161 3.372597 7.414519 4.264840 40 H 5.005814 8.508707 2.162030 9.979215 6.286147 41 H 5.754880 9.427750 2.144408 9.833104 5.510599 42 H 1.081211 6.934988 5.133610 8.207309 3.148502 43 H 7.603483 1.080668 9.816031 2.946977 8.462066 44 H 3.134424 8.477102 6.176309 8.510958 1.081432 45 H 9.013499 2.728765 11.340500 2.164408 9.441461 46 H 7.379937 4.038000 8.852402 2.146097 7.047735 47 H 10.755511 5.068601 13.191476 3.407417 10.804167 48 H 9.450238 5.897565 11.144746 3.408387 8.807401 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072445 7.516553 8.388427 33 H 5.725533 4.966943 6.828995 6.204641 7.040096 34 H 7.068906 6.511055 8.290278 7.818728 8.626447 35 H 6.226410 4.672851 7.165445 5.859244 7.012561 36 H 7.684396 6.353368 8.742037 7.592896 8.706715 37 H 6.512741 5.538083 7.608102 6.788570 7.732881 38 H 6.938088 5.278481 7.794421 6.355082 7.544659 39 H 8.800237 7.018359 9.686727 8.094062 9.376967 40 H 11.145380 10.239266 12.382389 11.570174 12.582156 41 H 11.211817 9.487213 12.145811 10.566709 11.856792 42 H 9.183106 8.533658 10.303103 9.726908 10.555339 43 H 2.918085 4.319903 4.253430 5.319740 5.296385 44 H 9.627921 8.173409 10.343186 8.998682 10.058132 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357873 3.258345 0.000000 34 H 9.988477 2.601625 1.779663 0.000000 35 H 8.253823 3.058795 4.256964 4.739252 0.000000 36 H 9.985156 2.498108 4.714013 4.523974 1.776346 37 H 9.041044 2.475313 4.855034 4.871369 1.774353 38 H 8.712680 4.031751 2.592358 3.460473 3.481577 39 H 10.525759 4.311676 4.524649 4.584619 3.532025 40 H 13.939629 4.492690 6.144237 4.648625 6.441873 41 H 13.001246 5.798415 6.596812 6.120343 5.549359 42 H 11.829066 4.890923 3.587055 2.544329 6.824867 43 H 6.630527 5.144576 4.654982 5.374500 5.920461 44 H 11.039461 6.955054 4.764171 5.186305 7.108645 45 H 4.580028 6.837084 5.912258 7.075723 6.696495 46 H 4.596277 5.570200 4.496153 6.015805 3.807089 47 H 2.674027 8.950323 7.709065 9.123513 8.187703 48 H 2.674469 8.045962 6.706613 8.351554 6.071896 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814773 0.000000 39 H 3.154008 4.697136 2.411794 0.000000 40 H 4.939457 6.139853 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766568 2.499769 4.298834 42 H 6.393129 7.164722 4.507247 5.345641 4.643438 43 H 6.815849 5.598355 6.650642 8.331596 9.348622 44 H 7.243032 8.325243 3.664402 4.647507 7.102014 45 H 7.999369 6.732990 7.454324 9.302729 11.181031 46 H 5.516874 4.917058 4.383039 6.004423 9.485072 47 H 9.730285 8.526079 8.819286 10.742563 13.283894 48 H 7.835159 7.195782 6.452849 8.072260 11.914023 41 42 43 44 45 41 H 0.000000 42 H 6.217974 0.000000 43 H 10.472935 7.598096 0.000000 44 H 5.773461 4.165658 9.284033 0.000000 45 H 11.648922 9.211069 2.254683 10.087617 0.000000 46 H 8.470162 7.992429 4.791072 7.437550 4.296215 47 H 13.195939 11.108689 4.702319 11.263292 2.453247 48 H 10.512139 10.144010 6.341845 8.983066 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501279774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003042 -0.000002090 2 9 0.000000424 -0.000002139 -0.000000321 3 9 -0.000000226 0.000001394 0.000000443 4 8 -0.000000268 0.000001311 0.000000575 5 7 -0.000000060 -0.000001106 0.000003365 6 7 0.000000040 -0.000000262 -0.000001565 7 7 0.000000038 0.000000225 0.000003353 8 7 0.000000075 -0.000001319 0.000005251 9 7 -0.000000352 0.000002198 -0.000000836 10 6 -0.000000054 0.000000036 0.000000255 11 6 0.000000071 -0.000000363 -0.000001421 12 6 0.000000259 -0.000001310 0.000001354 13 6 -0.000000121 0.000000421 0.000000324 14 6 -0.000000092 0.000000961 -0.000002629 15 6 0.000000199 -0.000000958 -0.000001493 16 6 -0.000000093 -0.000000668 -0.000000212 17 6 -0.000000334 0.000001872 0.000000682 18 6 0.000000253 -0.000001226 -0.000001592 19 6 0.000000301 -0.000000377 0.000000099 20 6 -0.000000543 0.000002234 0.000000668 21 6 0.000000200 -0.000001401 0.000003643 22 6 0.000000509 -0.000002593 -0.000001793 23 6 -0.000000281 0.000001060 0.000000464 24 6 0.000000203 -0.000000411 -0.000001461 25 6 -0.000000443 0.000000674 0.000005179 26 6 0.000000393 -0.000001294 -0.000001642 27 6 -0.000000160 0.000001107 -0.000001175 28 6 0.000000189 -0.000000583 -0.000001580 29 6 -0.000000235 0.000001716 -0.000000753 30 6 -0.000000055 0.000000983 -0.000001262 31 6 -0.000000571 0.000001480 -0.000000755 32 1 0.000000355 -0.000001198 -0.000001880 33 1 0.000000257 -0.000001374 0.000001358 34 1 0.000000459 -0.000002278 0.000000926 35 1 -0.000000311 0.000001912 -0.000002274 36 1 -0.000000191 0.000001495 -0.000002527 37 1 -0.000000044 0.000000681 -0.000003783 38 1 -0.000000383 0.000001527 0.000001726 39 1 -0.000000526 0.000002795 0.000000794 40 1 0.000000264 -0.000001289 -0.000000234 41 1 -0.000000717 0.000003384 0.000000896 42 1 0.000000548 -0.000002718 0.000003322 43 1 0.000000791 -0.000003564 -0.000002131 44 1 -0.000000355 0.000001131 0.000005834 45 1 0.000000545 -0.000002446 -0.000002117 46 1 -0.000000322 0.000001674 -0.000000746 47 1 0.000000289 -0.000001253 -0.000001782 48 1 -0.000000590 0.000002900 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005834 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000071 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 21 22 62 DE= 3.77D-11 DEPred=-8.14D-12 R=-4.63D+00 Trust test=-4.63D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00081 0.00131 0.00273 0.00372 0.00507 Eigenvalues --- 0.00568 0.00988 0.01252 0.01488 0.01523 Eigenvalues --- 0.01807 0.01909 0.01966 0.02072 0.02074 Eigenvalues --- 0.02136 0.02146 0.02168 0.02174 0.02187 Eigenvalues --- 0.02191 0.02207 0.02212 0.02235 0.02241 Eigenvalues --- 0.02250 0.02269 0.02277 0.02299 0.02482 Eigenvalues --- 0.02519 0.02537 0.02930 0.03875 0.04426 Eigenvalues --- 0.04855 0.04972 0.05525 0.05619 0.05698 Eigenvalues --- 0.05876 0.05936 0.06571 0.06769 0.07020 Eigenvalues --- 0.07404 0.08166 0.08661 0.09372 0.12375 Eigenvalues --- 0.14591 0.15231 0.15808 0.15971 0.15977 Eigenvalues --- 0.16002 0.16003 0.16007 0.16010 0.16024 Eigenvalues --- 0.16050 0.16089 0.16132 0.16939 0.17452 Eigenvalues --- 0.17872 0.18833 0.20303 0.22021 0.22286 Eigenvalues --- 0.22744 0.22964 0.23407 0.23899 0.24259 Eigenvalues --- 0.24321 0.24659 0.24867 0.24979 0.25007 Eigenvalues --- 0.25171 0.25703 0.25901 0.26632 0.27428 Eigenvalues --- 0.27997 0.28908 0.29359 0.30420 0.30915 Eigenvalues --- 0.32521 0.33024 0.34176 0.34455 0.34538 Eigenvalues --- 0.34538 0.34630 0.34811 0.35089 0.35346 Eigenvalues --- 0.35407 0.35428 0.35469 0.35486 0.35556 Eigenvalues --- 0.35569 0.35646 0.35778 0.36011 0.36063 Eigenvalues --- 0.36536 0.41375 0.42236 0.42456 0.42811 Eigenvalues --- 0.42952 0.44706 0.45357 0.45627 0.46446 Eigenvalues --- 0.46777 0.47006 0.47600 0.47676 0.47959 Eigenvalues --- 0.48955 0.49284 0.49428 0.50529 0.52724 Eigenvalues --- 0.53515 0.54716 0.56428 0.57285 0.61634 Eigenvalues --- 0.64549 0.67415 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.00823529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25803 0.74197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79124 0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 0.00000 1.90490 A11 1.93183 -0.00000 -0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 -0.00000 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0.00000 1.92711 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 0.00000 -0.00000 0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 -0.00000 0.00000 2.25386 A60 2.06904 0.00000 -0.00000 0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 -0.00000 0.00000 2.08504 A62 2.12910 0.00000 -0.00000 0.00000 -0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 0.00000 2.12532 A64 2.08489 0.00000 -0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 0.00000 -0.00000 0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 -0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 0.00000 2.10987 A73 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0.00000 -3.06381 D43 1.13490 -0.00000 0.00000 0.00000 0.00000 1.13490 D44 -0.96607 0.00000 0.00000 0.00000 0.00000 -0.96607 D45 -0.95781 0.00000 0.00000 0.00000 0.00000 -0.95781 D46 -3.04228 0.00000 0.00000 0.00000 0.00000 -3.04228 D47 1.13994 0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 -0.00000 0.00000 0.00000 -3.09302 D49 0.05329 -0.00000 -0.00000 0.00000 0.00000 0.05329 D50 1.12966 -0.00000 -0.00000 0.00000 0.00000 1.12966 D51 -2.00721 -0.00000 -0.00000 0.00000 -0.00000 -2.00721 D52 -0.98315 0.00000 0.00000 0.00000 0.00000 -0.98315 D53 2.16317 0.00000 -0.00000 0.00000 0.00000 2.16317 D54 1.12620 -0.00000 0.00000 0.00000 0.00000 1.12620 D55 -0.97610 -0.00000 0.00000 0.00000 0.00000 -0.97610 D56 -3.06537 -0.00000 0.00000 0.00000 0.00000 -3.06537 D57 -1.06867 0.00000 0.00000 0.00000 0.00000 -1.06867 D58 3.11222 0.00000 0.00000 0.00000 0.00000 3.11222 D59 1.02295 0.00000 0.00000 0.00000 0.00000 1.02295 D60 -3.11750 -0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06339 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3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 -0.00000 -0.00000 -0.00000 3.13810 D101 -3.13731 0.00000 -0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 -0.00001 -0.00000 -0.00001 0.01068 D103 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 -0.00001 0.00000 -0.00001 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.976625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702348 2.570464 2 9 0 -3.564996 -1.114174 1.737626 3 9 0 -6.999099 -1.095556 -1.435144 4 8 0 -0.862145 0.280411 -1.255499 5 7 0 -2.126946 2.034443 0.725081 6 7 0 1.548479 -1.023542 0.234881 7 7 0 -1.823590 2.734434 -0.388033 8 7 0 -3.505499 3.733555 0.729333 9 7 0 8.645253 0.941876 -1.674424 10 6 0 -1.552604 -0.212119 -0.136556 11 6 0 -0.885705 -1.564381 0.263637 12 6 0 -1.427509 0.802195 1.023171 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803192 -2.516046 -0.930996 15 6 0 0.477800 -1.384751 0.873806 16 6 0 -3.962325 -0.889771 0.466350 17 6 0 -3.505770 -0.248693 -1.770253 18 6 0 2.649114 -0.969163 1.059423 19 6 0 -5.297604 -1.112380 0.175625 20 6 0 -4.837415 -0.458846 -2.113368 21 6 0 -3.131509 2.640538 1.374643 22 6 0 2.401408 -1.305547 2.367206 23 6 0 -5.712469 -0.887609 -1.128194 24 6 0 3.944252 -0.567407 0.492921 25 6 0 -2.680136 3.741452 -0.342064 26 6 0 5.121807 -0.587482 1.254840 27 6 0 4.012597 -0.151068 -0.844333 28 6 0 6.331133 -0.200161 0.703346 29 6 0 5.217104 0.237901 -1.407375 30 6 0 6.385648 0.216271 -0.634571 31 6 0 7.631337 0.616216 -1.208080 32 1 0 -1.529125 -2.009813 1.028747 33 1 0 -0.369366 1.031718 1.173161 34 1 0 -1.842806 0.403435 1.948685 35 1 0 -0.146163 -2.103345 -1.697953 36 1 0 -1.793760 -2.677181 -1.363979 37 1 0 -0.405026 -3.482872 -0.612493 38 1 0 -1.058666 1.234927 -1.317601 39 1 0 -2.798058 0.078646 -2.523534 40 1 0 -5.985817 -1.448921 0.941730 41 1 0 -5.195625 -0.296148 -3.123573 42 1 0 -3.545599 2.261297 2.298613 43 1 0 3.084231 -1.338186 3.204183 44 1 0 -2.700293 4.504345 -1.108277 45 1 0 5.100807 -0.913978 2.289287 46 1 0 3.102731 -0.136503 -1.433708 47 1 0 7.236254 -0.220272 1.300828 48 1 0 5.259456 0.559827 -2.442498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063950 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709493 3.119717 4.806279 7 N 5.921070 4.728922 6.523125 2.774725 1.349457 8 N 7.144559 4.951835 6.341176 4.780281 2.188015 9 N 9.346242 12.843660 15.778281 9.539584 11.090157 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661513 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088318 6.376615 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016978 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252692 9.966286 4.387396 5.651919 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945897 3.797043 6.067253 4.199744 1.341055 22 C 1.710911 6.002581 10.142559 5.127381 5.861578 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631320 11.124446 5.184324 6.609308 25 C 7.062641 5.355856 6.576087 4.014755 2.087750 26 C 4.699993 8.716136 12.426202 6.546963 7.726548 27 C 4.971360 8.063126 11.067907 4.911043 6.703246 28 C 6.074220 9.991923 13.530335 7.470695 8.748316 29 C 6.288586 9.425732 12.288796 6.081295 7.855572 30 C 6.761532 10.315654 13.472685 7.274625 8.810145 31 C 8.186046 11.705951 14.731984 8.500250 10.048510 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267976 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347017 3.353151 2.058671 35 H 4.379793 4.946724 6.931626 2.527982 5.188052 36 H 4.785274 3.898745 5.440786 3.102745 5.164744 37 H 3.825527 4.595563 7.061008 3.845089 5.932527 38 H 5.197546 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934185 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850912 3.421826 6.093937 4.874069 2.130738 43 H 2.446362 6.812722 11.102061 6.171102 6.684081 44 H 7.997373 6.357251 7.067211 4.608914 3.128953 45 H 4.430975 8.685651 12.661440 7.039096 7.961176 46 H 4.901272 7.447938 10.147253 3.990716 6.059941 47 H 6.773856 10.846974 14.522291 8.507030 9.648042 48 H 7.112382 9.906900 12.410770 6.241878 8.171106 6 7 8 9 10 6 N 0.000000 7 N 5.087362 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698820 12.696941 0.000000 10 C 3.226932 2.969654 4.486859 10.377526 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579276 2.425268 3.605171 10.428665 1.545785 13 C 4.666532 3.410017 4.383517 11.818155 1.533410 14 C 3.019470 5.376203 7.008329 10.088758 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294067 4.653278 12.918547 2.574774 17 C 5.492393 3.693143 4.701727 12.209586 2.546597 18 C 1.376308 5.984718 7.752664 6.861463 4.433726 19 C 6.846916 5.213872 5.196279 14.214286 3.864318 20 C 6.827356 4.717727 5.237478 13.562338 3.841697 21 C 6.052010 2.196928 1.323246 12.283093 3.593649 22 C 2.313833 6.462461 7.935158 7.769896 4.806103 23 C 7.389034 5.365670 5.447594 14.484114 4.329446 24 C 2.452421 6.704195 8.605403 5.392099 5.544177 25 C 6.396813 1.322826 1.352472 11.742114 4.116343 26 C 3.741542 7.872274 9.663226 4.830548 6.828224 27 C 2.828037 6.526516 8.607468 4.831674 5.610361 28 C 4.875572 8.735129 10.594062 3.509015 7.928361 29 C 4.212726 7.539437 9.636853 3.509857 6.902641 30 C 5.068657 8.590315 10.586138 2.591064 7.965386 31 C 6.463134 9.723938 11.726060 1.162565 9.283268 32 H 3.327852 4.960026 6.081281 10.933324 2.142472 33 H 2.963544 2.729714 4.163201 9.454108 2.159293 34 H 4.058842 3.300632 3.916767 11.109285 2.193480 35 H 2.788124 5.285240 7.158650 9.303920 2.827150 36 H 4.057270 5.498994 6.957697 11.052916 2.764282 37 H 3.253079 6.381034 7.968077 10.129839 3.498754 38 H 3.782604 1.922947 4.052169 9.714898 1.932041 39 H 5.264604 3.544454 4.943681 11.507194 2.708017 40 H 7.579327 6.049203 5.749360 15.054181 4.727129 41 H 7.569099 5.295113 5.825798 13.971494 4.711786 42 H 6.403030 3.226026 2.152159 12.889638 4.002482 43 H 3.357720 7.319628 8.675943 7.741089 5.824844 44 H 7.100259 2.102367 2.149252 11.905173 4.950400 45 H 4.105072 8.272014 9.904621 5.631900 7.116544 46 H 2.446779 5.796926 7.957688 5.651584 4.833267 47 H 5.842282 9.677980 11.460568 3.491130 8.905625 48 H 4.842186 7.688906 9.846700 3.492782 7.233079 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568261 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444984 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572703 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176069 6.524920 24 C 4.937105 5.568912 7.040524 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166604 6.699135 8.332875 6.603246 4.727327 27 C 5.217127 5.830183 7.057437 5.365861 4.119316 28 C 7.357798 7.829657 9.436956 7.676783 5.974431 29 C 6.579117 7.097666 8.327159 6.637404 5.504343 30 C 7.539898 8.008547 9.439469 7.696288 6.304057 31 C 8.914087 9.331438 10.738666 9.001618 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612972 6.464292 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353314 6.867838 8.598599 6.913324 4.857716 46 H 4.563709 5.238366 6.214077 4.601215 3.711200 47 H 8.297506 8.728305 10.419845 8.653572 6.871321 48 H 7.042615 7.535589 8.578715 6.964290 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286968 6.822383 4.495999 4.968150 22 C 6.654564 7.289050 1.372883 8.007193 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792711 1.469597 9.263346 9.160905 25 C 4.872963 4.317714 7.249481 5.538847 5.043200 26 C 9.123296 9.148827 2.509597 10.488296 10.514155 27 C 8.115599 7.575797 2.480454 9.415110 8.945831 28 C 10.319254 10.143259 3.778283 11.676394 11.521166 29 C 9.436335 8.743969 3.759877 10.718594 10.103328 30 C 10.464984 9.967251 4.270428 11.786437 11.340183 31 C 11.810364 11.184777 5.698907 13.117172 12.547711 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623215 5.466239 5.743389 34 H 2.891723 4.125678 4.780393 4.168581 5.119715 35 H 4.551929 3.838218 4.086939 5.570427 4.988466 36 H 3.353745 2.998931 5.341286 4.134719 3.840108 37 H 4.532378 4.627627 4.294392 5.493422 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668798 4.780932 7.095488 4.354113 5.341680 43 H 7.573028 8.328272 2.219346 8.915061 9.581339 44 H 5.759224 4.866044 7.954520 6.319971 5.496432 45 H 9.244676 9.539163 2.743429 10.612911 10.879281 46 H 7.354770 6.618015 2.667357 8.608596 7.975697 47 H 11.249566 11.172440 4.654134 12.615845 12.549387 48 H 9.777728 8.828069 4.627650 11.004652 10.153463 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037199 8.844631 0.000000 24 C 7.818870 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589388 7.946444 0.000000 26 C 8.862939 3.025482 11.097318 1.402697 9.064220 27 C 7.984683 3.773955 9.757048 1.402233 7.758651 28 C 9.902616 4.408293 12.201454 2.424119 9.891014 29 C 9.122041 4.955587 10.990919 2.424830 8.704950 30 C 10.024484 5.215434 12.158398 2.801036 9.731438 31 C 11.251985 6.620271 13.428515 4.229534 10.809419 32 H 4.930826 4.211479 4.838605 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650508 3.870171 34 H 2.644789 4.594468 5.109625 6.045810 4.134127 35 H 6.391992 4.863345 5.725941 4.887794 6.513149 36 H 6.129254 5.779495 4.314445 6.389367 6.559636 37 H 6.991321 4.636315 5.930454 5.351457 7.578925 38 H 3.677036 5.657201 5.118488 5.617435 3.140621 39 H 4.676565 7.271160 3.372597 7.414521 4.264840 40 H 5.005813 8.508706 2.162030 9.979216 6.286145 41 H 5.754880 9.427749 2.144408 9.833105 5.510598 42 H 1.081211 6.934983 5.133609 8.207311 3.148502 43 H 7.603478 1.080668 9.816030 2.946978 8.462063 44 H 3.134424 8.477098 6.176307 8.510962 1.081432 45 H 9.013444 2.728763 11.340494 2.164408 9.441403 46 H 7.380009 4.038002 8.852415 2.146097 7.047820 47 H 10.755472 5.068601 13.191471 3.407417 10.804125 48 H 9.450302 5.897568 11.144756 3.408387 8.807478 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137919 8.072447 7.516550 8.388427 33 H 5.725509 4.966978 6.828978 6.204673 7.040103 34 H 7.068887 6.511080 8.290264 7.818751 8.626453 35 H 6.226422 4.672830 7.165453 5.859224 7.012556 36 H 7.684408 6.353351 8.742046 7.592879 8.706711 37 H 6.512763 5.538055 7.608118 6.788544 7.732877 38 H 6.938074 5.278511 7.794411 6.355110 7.544667 39 H 8.800232 7.018369 9.686724 8.094072 9.376970 40 H 11.145376 10.239274 12.382386 11.570182 12.582159 41 H 11.211814 9.487220 12.145809 10.566716 11.856794 42 H 9.183079 8.533695 10.303082 9.726945 10.555348 43 H 2.918083 4.319907 4.253430 5.319744 5.296388 44 H 9.627891 8.173460 10.343163 8.998733 10.058146 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357882 3.258345 0.000000 34 H 9.988484 2.601624 1.779663 0.000000 35 H 8.253817 3.058795 4.256964 4.739252 0.000000 36 H 9.985150 2.498109 4.714012 4.523974 1.776346 37 H 9.041038 2.475312 4.855034 4.871368 1.774353 38 H 8.712689 4.031751 2.592359 3.460473 3.481579 39 H 10.525762 4.311676 4.524648 4.584619 3.532027 40 H 13.939632 4.492691 6.144238 4.648626 6.441875 41 H 13.001249 5.798416 6.596812 6.120344 5.549362 42 H 11.829078 4.890921 3.587055 2.544328 6.824867 43 H 6.630530 5.144576 4.654979 5.374496 5.920460 44 H 11.039479 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837091 5.912212 7.075686 6.696519 46 H 4.596277 5.570194 4.496216 6.015849 3.807047 47 H 2.674027 8.950327 7.709035 9.123489 8.187718 48 H 2.674470 8.045957 6.706661 8.351590 6.071865 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154007 4.697136 2.411793 0.000000 40 H 4.939458 6.139853 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393128 7.164720 4.507247 5.345642 4.643438 43 H 6.815849 5.598357 6.650642 8.331595 9.348621 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999393 6.733033 7.454296 9.302720 11.181024 46 H 5.516841 4.917005 4.383095 6.004441 9.485085 47 H 9.730301 8.526107 8.819267 10.742555 13.283888 48 H 7.835131 7.195740 6.452892 8.072275 11.914035 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598091 0.000000 44 H 5.773460 4.165658 9.284030 0.000000 45 H 11.648917 9.211015 2.254676 10.087558 0.000000 46 H 8.470173 7.992494 4.791077 7.437638 4.296215 47 H 13.195934 11.108650 4.702317 11.263248 2.453246 48 H 10.512149 10.144069 6.341850 8.983150 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499110072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2835 2652. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002937 -0.000002016 2 9 0.000000437 -0.000002129 -0.000000347 3 9 -0.000000268 0.000001390 0.000000449 4 8 -0.000000299 0.000001398 0.000000609 5 7 0.000000241 -0.000000901 0.000002709 6 7 0.000000140 -0.000000237 -0.000001419 7 7 -0.000000282 0.000000386 0.000003748 8 7 -0.000000020 -0.000000826 0.000005092 9 7 -0.000000363 0.000002185 -0.000000811 10 6 0.000000008 0.000000106 0.000000222 11 6 0.000000118 -0.000000352 -0.000001489 12 6 0.000000185 -0.000001200 0.000001364 13 6 -0.000000059 0.000000431 0.000000218 14 6 -0.000000127 0.000001009 -0.000002595 15 6 0.000000214 -0.000001017 -0.000001572 16 6 0.000000154 -0.000000698 0.000000047 17 6 -0.000000440 0.000001884 0.000000561 18 6 0.000000297 -0.000001152 -0.000001594 19 6 0.000000026 -0.000000406 0.000000026 20 6 -0.000000441 0.000002232 0.000000704 21 6 0.000000239 -0.000001780 0.000003898 22 6 0.000000590 -0.000002637 -0.000001981 23 6 -0.000000235 0.000001095 0.000000318 24 6 0.000000091 -0.000000466 -0.000001451 25 6 -0.000000086 0.000000153 0.000004970 26 6 0.000000315 -0.000001296 -0.000001749 27 6 -0.000000176 0.000001081 -0.000000976 28 6 0.000000187 -0.000000615 -0.000001622 29 6 -0.000000295 0.000001763 -0.000000783 30 6 -0.000000103 0.000000920 -0.000001115 31 6 -0.000000427 0.000001560 -0.000000870 32 1 0.000000290 -0.000001251 -0.000001844 33 1 0.000000220 -0.000001385 0.000001361 34 1 0.000000427 -0.000002321 0.000000993 35 1 -0.000000313 0.000001916 -0.000002273 36 1 -0.000000228 0.000001477 -0.000002552 37 1 -0.000000024 0.000000661 -0.000003785 38 1 -0.000000331 0.000001431 0.000001752 39 1 -0.000000578 0.000002762 0.000000843 40 1 0.000000261 -0.000001297 -0.000000182 41 1 -0.000000694 0.000003373 0.000000957 42 1 0.000000412 -0.000002782 0.000003556 43 1 0.000000771 -0.000003583 -0.000002133 44 1 -0.000000409 0.000001161 0.000005869 45 1 0.000000554 -0.000002493 -0.000002100 46 1 -0.000000320 0.000001730 -0.000000758 47 1 0.000000291 -0.000001294 -0.000001802 48 1 -0.000000582 0.000002949 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000029 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 21 22 63 DE= -8.64D-12 DEPred=-2.98D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00065 0.00234 0.00293 0.00360 0.00502 Eigenvalues --- 0.00569 0.00992 0.01240 0.01488 0.01524 Eigenvalues --- 0.01807 0.01913 0.01968 0.02074 0.02074 Eigenvalues --- 0.02136 0.02145 0.02165 0.02176 0.02187 Eigenvalues --- 0.02193 0.02207 0.02212 0.02237 0.02245 Eigenvalues --- 0.02253 0.02270 0.02277 0.02299 0.02480 Eigenvalues --- 0.02519 0.02535 0.02928 0.03891 0.04374 Eigenvalues --- 0.04865 0.04958 0.05516 0.05614 0.05692 Eigenvalues --- 0.05890 0.05942 0.06545 0.06761 0.07023 Eigenvalues --- 0.07315 0.08239 0.08603 0.09405 0.12315 Eigenvalues --- 0.14259 0.15062 0.15886 0.15971 0.15998 Eigenvalues --- 0.16003 0.16004 0.16007 0.16009 0.16042 Eigenvalues --- 0.16050 0.16079 0.16135 0.16992 0.17440 Eigenvalues --- 0.17915 0.18860 0.20379 0.21868 0.22198 Eigenvalues --- 0.22626 0.22796 0.23426 0.23925 0.24126 Eigenvalues --- 0.24267 0.24674 0.24890 0.24996 0.25006 Eigenvalues --- 0.25201 0.25708 0.25874 0.26622 0.27343 Eigenvalues --- 0.28011 0.28696 0.29424 0.30222 0.31158 Eigenvalues --- 0.32608 0.32985 0.33798 0.34452 0.34500 Eigenvalues --- 0.34545 0.34640 0.34813 0.35080 0.35396 Eigenvalues --- 0.35427 0.35431 0.35466 0.35479 0.35560 Eigenvalues --- 0.35587 0.35643 0.35722 0.35968 0.36048 Eigenvalues --- 0.36381 0.41308 0.42036 0.42466 0.42770 Eigenvalues --- 0.42999 0.44171 0.45286 0.45634 0.46392 Eigenvalues --- 0.46762 0.47158 0.47605 0.47664 0.47937 Eigenvalues --- 0.48878 0.49235 0.49485 0.50229 0.52718 Eigenvalues --- 0.53508 0.54432 0.56512 0.57312 0.61561 Eigenvalues --- 0.64756 0.67346 1.26713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.36829552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65790 0.34210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 0.00000 -0.00000 2.77714 R34 2.62024 0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 -0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 -0.00000 -0.00000 0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 -0.00000 0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 0.00000 -0.00000 1.94124 A16 1.96922 0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 0.00000 -0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 0.00000 0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.02983 -0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 -0.00000 0.00000 -0.00000 1.89660 A35 1.89143 0.00000 -0.00000 0.00000 -0.00000 1.89143 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0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.141795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702340 2.570468 2 9 0 -3.564997 -1.114173 1.737626 3 9 0 -6.999097 -1.095560 -1.435147 4 8 0 -0.862144 0.280411 -1.255497 5 7 0 -2.126948 2.034444 0.725079 6 7 0 1.548479 -1.023541 0.234883 7 7 0 -1.823591 2.734434 -0.388035 8 7 0 -3.505504 3.733555 0.729328 9 7 0 8.645253 0.941873 -1.674426 10 6 0 -1.552604 -0.212118 -0.136555 11 6 0 -0.885704 -1.564380 0.263641 12 6 0 -1.427510 0.802197 1.023172 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803192 -2.516046 -0.930991 15 6 0 0.477801 -1.384748 0.873809 16 6 0 -3.962325 -0.889771 0.466349 17 6 0 -3.505768 -0.248695 -1.770253 18 6 0 2.649115 -0.969161 1.059425 19 6 0 -5.297604 -1.112381 0.175624 20 6 0 -4.837412 -0.458849 -2.113369 21 6 0 -3.131513 2.640539 1.374639 22 6 0 2.401409 -1.305541 2.367208 23 6 0 -5.712467 -0.887612 -1.128196 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680138 3.741451 -0.342068 26 6 0 5.121811 -0.587499 1.254834 27 6 0 4.012594 -0.151052 -0.844329 28 6 0 6.331137 -0.200178 0.703340 29 6 0 5.217102 0.237916 -1.407371 30 6 0 6.385648 0.216269 -0.634573 31 6 0 7.631337 0.616214 -1.208082 32 1 0 -1.529125 -2.009811 1.028751 33 1 0 -0.369368 1.031721 1.173162 34 1 0 -1.842808 0.403438 1.948685 35 1 0 -0.146163 -2.103346 -1.697949 36 1 0 -1.793760 -2.677183 -1.363973 37 1 0 -0.405024 -3.482871 -0.612486 38 1 0 -1.058666 1.234927 -1.317600 39 1 0 -2.798055 0.078644 -2.523533 40 1 0 -5.985817 -1.448922 0.941728 41 1 0 -5.195622 -0.296153 -3.123575 42 1 0 -3.545605 2.261298 2.298609 43 1 0 3.084232 -1.338177 3.204185 44 1 0 -2.700295 4.504344 -1.108282 45 1 0 5.100813 -0.914009 2.289277 46 1 0 3.102725 -0.136474 -1.433699 47 1 0 7.236260 -0.220303 1.300817 48 1 0 5.259450 0.559854 -2.442490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063949 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119717 4.806280 7 N 5.921069 4.728922 6.523125 2.774725 1.349457 8 N 7.144558 4.951835 6.341175 4.780280 2.188015 9 N 9.346242 12.843662 15.778279 9.539583 11.090160 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945897 3.797042 6.067252 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127379 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124445 5.184323 6.609311 25 C 7.062640 5.355856 6.576086 4.014754 2.087750 26 C 4.699993 8.716141 12.426203 6.546965 7.726560 27 C 4.971360 8.063125 11.067905 4.911038 6.703239 28 C 6.074220 9.991927 13.530336 7.470697 8.748326 29 C 6.288586 9.425731 12.288793 6.081291 7.855566 30 C 6.761532 10.315655 13.472684 7.274624 8.810147 31 C 8.186046 11.705953 14.731983 8.500249 10.048512 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267975 3.890441 7.435181 2.589533 2.072515 34 H 3.397283 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931624 2.527982 5.188052 36 H 4.785275 3.898743 5.440784 3.102746 5.164744 37 H 3.825528 4.595562 7.061007 3.845090 5.932526 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323010 3.850847 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850912 3.421825 6.093935 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171100 6.684080 44 H 7.997372 6.357251 7.067211 4.608913 3.128953 45 H 4.430975 8.685658 12.661442 7.039100 7.961194 46 H 4.901271 7.447934 10.147249 3.990707 6.059925 47 H 6.773856 10.846980 14.522292 8.507033 9.648058 48 H 7.112381 9.906897 12.410766 6.241872 8.171095 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698821 12.696945 0.000000 10 C 3.226933 2.969654 4.486859 10.377526 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579278 2.425268 3.605171 10.428668 1.545785 13 C 4.666532 3.410018 4.383516 11.818154 1.533410 14 C 3.019469 5.376203 7.008328 10.088757 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918547 2.574774 17 C 5.492393 3.693143 4.701725 12.209584 2.546597 18 C 1.376308 5.984719 7.752666 6.861462 4.433726 19 C 6.846917 5.213873 5.196278 14.214286 3.864318 20 C 6.827356 4.717728 5.237476 13.562336 3.841697 21 C 6.052012 2.196928 1.323246 12.283097 3.593648 22 C 2.313833 6.462460 7.935159 7.769895 4.806103 23 C 7.389033 5.365670 5.447593 14.484113 4.329446 24 C 2.452421 6.704197 8.605406 5.392099 5.544177 25 C 6.396814 1.322826 1.352472 11.742116 4.116343 26 C 3.741541 7.872285 9.663240 4.830548 6.828228 27 C 2.828038 6.526507 8.607460 4.831674 5.610357 28 C 4.875571 8.735138 10.594075 3.509015 7.928364 29 C 4.212726 7.539430 9.636846 3.509857 6.902639 30 C 5.068657 8.590317 10.586142 2.591064 7.965387 31 C 6.463134 9.723939 11.726064 1.162565 9.283269 32 H 3.327852 4.960026 6.081281 10.933324 2.142472 33 H 2.963547 2.729713 4.163201 9.454111 2.159293 34 H 4.058844 3.300632 3.916767 11.109288 2.193480 35 H 2.788123 5.285240 7.158649 9.303919 2.827150 36 H 4.057269 5.498995 6.957696 11.052915 2.764282 37 H 3.253078 6.381034 7.968076 10.129837 3.498754 38 H 3.782604 1.922947 4.052169 9.714898 1.932041 39 H 5.264603 3.544454 4.943679 11.507192 2.708017 40 H 7.579327 6.049203 5.749359 15.054182 4.727129 41 H 7.569098 5.295113 5.825796 13.971491 4.711786 42 H 6.403033 3.226026 2.152159 12.889643 4.002482 43 H 3.357720 7.319627 8.675943 7.741088 5.824844 44 H 7.100260 2.102367 2.149252 11.905175 4.950400 45 H 4.105071 8.272032 9.904644 5.631900 7.116549 46 H 2.446781 5.796906 7.957669 5.651584 4.833260 47 H 5.842282 9.677996 11.460588 3.491130 8.905630 48 H 4.842187 7.688892 9.846685 3.492781 7.233075 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429633 22 C 3.911152 4.572703 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524921 24 C 4.937105 5.568915 7.040524 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699144 8.332877 6.603240 4.727327 27 C 5.217128 5.830178 7.057434 5.365865 4.119316 28 C 7.357798 7.829665 9.436958 7.676779 5.974430 29 C 6.579118 7.097663 8.327157 6.637408 5.504343 30 C 7.539898 8.008550 9.439469 7.696287 6.304057 31 C 8.914087 9.331441 10.738665 9.001617 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353312 6.867852 8.598604 6.913315 4.857714 46 H 4.563710 5.238354 6.214071 4.601225 3.711201 47 H 8.297505 8.728317 10.419848 8.653565 6.871320 48 H 7.042616 7.535581 8.578711 6.964296 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286967 6.822386 4.495998 4.968148 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792710 1.469597 9.263346 9.160904 25 C 4.872963 4.317713 7.249482 5.538847 5.043200 26 C 9.123300 9.148828 2.509596 10.488298 10.514156 27 C 8.115597 7.575793 2.480455 9.415108 8.945827 28 C 10.319257 10.143260 3.778283 11.676396 11.521166 29 C 9.436333 8.743965 3.759877 10.718592 10.103325 30 C 10.464984 9.967250 4.270427 11.786438 11.340181 31 C 11.810364 11.184776 5.698906 13.117172 12.547709 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168581 5.119715 35 H 4.551928 3.838217 4.086938 5.570425 4.988464 36 H 3.353744 2.998931 5.341286 4.134717 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668797 4.780930 7.095491 4.354111 5.341678 43 H 7.573029 8.328272 2.219346 8.915063 9.581339 44 H 5.759224 4.866043 7.954521 6.319971 5.496431 45 H 9.244681 9.539165 2.743429 10.612915 10.879283 46 H 7.354765 6.618009 2.667357 8.608592 7.975692 47 H 11.249570 11.172441 4.654134 12.615848 12.549388 48 H 9.777725 8.828064 4.627650 11.004649 10.153458 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818874 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589387 7.946446 0.000000 26 C 8.862953 3.025482 11.097319 1.402697 9.064233 27 C 7.984677 3.773954 9.757045 1.402233 7.758641 28 C 9.902629 4.408293 12.201455 2.424119 9.891026 29 C 9.122036 4.955586 10.990916 2.424830 8.704942 30 C 10.024488 5.215434 12.158397 2.801036 9.731441 31 C 11.251989 6.620271 13.428514 4.229534 10.809421 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650511 3.870171 34 H 2.644789 4.594470 5.109626 6.045813 4.134127 35 H 6.391992 4.863345 5.725939 4.887793 6.513149 36 H 6.129253 5.779495 4.314444 6.389366 6.559636 37 H 6.991320 4.636315 5.930454 5.351455 7.578925 38 H 3.677036 5.657200 5.118488 5.617435 3.140621 39 H 4.676564 7.271159 3.372597 7.414519 4.264839 40 H 5.005812 8.508708 2.162030 9.979217 6.286145 41 H 5.754879 9.427749 2.144408 9.833103 5.510598 42 H 1.081211 6.934985 5.133607 8.207316 3.148501 43 H 7.603479 1.080668 9.816031 2.946978 8.462062 44 H 3.134424 8.477098 6.176307 8.510964 1.081432 45 H 9.013465 2.728764 11.340496 2.164408 9.441424 46 H 7.379992 4.038002 8.852410 2.146097 7.047799 47 H 10.755491 5.068601 13.191473 3.407417 10.804144 48 H 9.450290 5.897567 11.144752 3.408387 8.807462 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805073 6.137920 8.072446 7.516551 8.388427 33 H 5.725520 4.966972 6.828988 6.204669 7.040107 34 H 7.068897 6.511077 8.290273 7.818749 8.626456 35 H 6.226417 4.672834 7.165448 5.859228 7.012556 36 H 7.684403 6.353354 8.742041 7.592882 8.706710 37 H 6.512755 5.538061 7.608111 6.788549 7.732875 38 H 6.938079 5.278504 7.794415 6.355104 7.544667 39 H 8.800232 7.018365 9.686724 8.094068 9.376968 40 H 11.145379 10.239272 12.382389 11.570181 12.582159 41 H 11.211814 9.487216 12.145809 10.566712 11.856792 42 H 9.183093 8.533690 10.303096 9.726941 10.555353 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627904 8.173449 10.343175 8.998724 10.058148 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357885 3.258344 0.000000 34 H 9.988487 2.601624 1.779663 0.000000 35 H 8.253816 3.058795 4.256965 4.739253 0.000000 36 H 9.985149 2.498109 4.714013 4.523973 1.776346 37 H 9.041036 2.475312 4.855034 4.871368 1.774353 38 H 8.712688 4.031751 2.592359 3.460473 3.481579 39 H 10.525760 4.311676 4.524648 4.584619 3.532026 40 H 13.939632 4.492691 6.144238 4.648626 6.441873 41 H 13.001246 5.798417 6.596812 6.120344 5.549360 42 H 11.829083 4.890920 3.587056 2.544329 6.824867 43 H 6.630529 5.144576 4.654978 5.374498 5.920461 44 H 11.039480 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837089 5.912229 7.075701 6.696510 46 H 4.596277 5.570196 4.496202 6.015840 3.807058 47 H 2.674027 8.950326 7.709049 9.123501 8.187711 48 H 2.674469 8.045958 6.706653 8.351584 6.071872 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154008 4.697136 2.411792 0.000000 40 H 4.939456 6.139852 6.048506 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345640 4.643436 43 H 6.815850 5.598357 6.650640 8.331593 9.348624 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999384 6.733018 7.454305 9.302722 11.181028 46 H 5.516850 4.917019 4.383080 6.004434 9.485082 47 H 9.730294 8.526096 8.819274 10.742556 13.283892 48 H 7.835137 7.195750 6.452882 8.072269 11.914032 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598093 0.000000 44 H 5.773459 4.165658 9.284028 0.000000 45 H 11.648918 9.211037 2.254679 10.087579 0.000000 46 H 8.470168 7.992479 4.791075 7.437616 4.296215 47 H 13.195935 11.108670 4.702318 11.263267 2.453246 48 H 10.512143 10.144058 6.341849 8.983132 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499250776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3374 2954. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002930 -0.000002010 2 9 0.000000438 -0.000002124 -0.000000365 3 9 -0.000000305 0.000001388 0.000000433 4 8 -0.000000292 0.000001384 0.000000619 5 7 0.000000036 -0.000000885 0.000002953 6 7 0.000000095 -0.000000242 -0.000001432 7 7 -0.000000153 0.000000344 0.000003636 8 7 0.000000042 -0.000000999 0.000005215 9 7 -0.000000432 0.000002160 -0.000000777 10 6 -0.000000045 0.000000072 0.000000207 11 6 0.000000098 -0.000000343 -0.000001497 12 6 0.000000205 -0.000001236 0.000001337 13 6 -0.000000107 0.000000410 0.000000292 14 6 -0.000000130 0.000001015 -0.000002588 15 6 0.000000267 -0.000001010 -0.000001589 16 6 0.000000136 -0.000000674 -0.000000067 17 6 -0.000000363 0.000001883 0.000000648 18 6 0.000000265 -0.000001133 -0.000001615 19 6 0.000000104 -0.000000394 0.000000046 20 6 -0.000000471 0.000002236 0.000000659 21 6 0.000000260 -0.000001731 0.000003825 22 6 0.000000581 -0.000002669 -0.000001937 23 6 -0.000000223 0.000001074 0.000000409 24 6 0.000000141 -0.000000461 -0.000001444 25 6 -0.000000187 0.000000300 0.000004934 26 6 0.000000272 -0.000001298 -0.000001730 27 6 -0.000000203 0.000001061 -0.000000965 28 6 0.000000156 -0.000000643 -0.000001498 29 6 -0.000000388 0.000001749 -0.000000853 30 6 -0.000000176 0.000000898 -0.000001095 31 6 -0.000000163 0.000001647 -0.000000993 32 1 0.000000299 -0.000001250 -0.000001850 33 1 0.000000234 -0.000001374 0.000001362 34 1 0.000000438 -0.000002307 0.000000974 35 1 -0.000000317 0.000001911 -0.000002269 36 1 -0.000000219 0.000001476 -0.000002552 37 1 -0.000000024 0.000000662 -0.000003787 38 1 -0.000000333 0.000001445 0.000001753 39 1 -0.000000579 0.000002767 0.000000820 40 1 0.000000261 -0.000001293 -0.000000200 41 1 -0.000000700 0.000003379 0.000000936 42 1 0.000000461 -0.000002755 0.000003468 43 1 0.000000773 -0.000003584 -0.000002131 44 1 -0.000000396 0.000001163 0.000005852 45 1 0.000000554 -0.000002467 -0.000002112 46 1 -0.000000315 0.000001711 -0.000000760 47 1 0.000000321 -0.000001269 -0.000001793 48 1 -0.000000563 0.000002937 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005852 RMS 0.000001598 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 0.000000014 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 21 22 64 DE= -1.59D-11 DEPred=-5.14D-12 R= 3.10D+00 Trust test= 3.10D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00072 0.00175 0.00255 0.00365 0.00507 Eigenvalues --- 0.00568 0.00989 0.01254 0.01489 0.01525 Eigenvalues --- 0.01807 0.01907 0.01966 0.02073 0.02074 Eigenvalues --- 0.02136 0.02145 0.02166 0.02175 0.02187 Eigenvalues --- 0.02191 0.02207 0.02212 0.02236 0.02242 Eigenvalues --- 0.02250 0.02269 0.02277 0.02299 0.02482 Eigenvalues --- 0.02519 0.02538 0.02929 0.03883 0.04248 Eigenvalues --- 0.04849 0.04964 0.05518 0.05617 0.05695 Eigenvalues --- 0.05867 0.05943 0.06561 0.06766 0.07012 Eigenvalues --- 0.07310 0.08210 0.08628 0.09400 0.12334 Eigenvalues --- 0.14499 0.15053 0.15862 0.15970 0.15982 Eigenvalues --- 0.16002 0.16003 0.16008 0.16009 0.16018 Eigenvalues --- 0.16047 0.16082 0.16130 0.16948 0.17424 Eigenvalues --- 0.17883 0.18849 0.20140 0.21991 0.22216 Eigenvalues --- 0.22732 0.22795 0.23420 0.23918 0.24188 Eigenvalues --- 0.24262 0.24648 0.24876 0.24975 0.25005 Eigenvalues --- 0.25185 0.25706 0.25889 0.26647 0.27380 Eigenvalues --- 0.28004 0.28740 0.29376 0.30318 0.31051 Eigenvalues --- 0.32532 0.32980 0.34008 0.34454 0.34516 Eigenvalues --- 0.34543 0.34628 0.34813 0.35085 0.35394 Eigenvalues --- 0.35412 0.35431 0.35472 0.35493 0.35555 Eigenvalues --- 0.35572 0.35654 0.35730 0.35971 0.36045 Eigenvalues --- 0.36434 0.41255 0.42018 0.42453 0.42735 Eigenvalues --- 0.42975 0.44421 0.45330 0.45625 0.46451 Eigenvalues --- 0.46777 0.47204 0.47615 0.47667 0.47941 Eigenvalues --- 0.48957 0.49267 0.49505 0.50268 0.52752 Eigenvalues --- 0.53476 0.54442 0.56433 0.57276 0.61588 Eigenvalues --- 0.64605 0.67248 1.26486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.68287314D-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= 7.18994480D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 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0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-1.415102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702342 2.570464 2 9 0 -3.564997 -1.114179 1.737623 3 9 0 -6.999097 -1.095558 -1.435149 4 8 0 -0.862145 0.280417 -1.255496 5 7 0 -2.126950 2.034442 0.725087 6 7 0 1.548480 -1.023541 0.234880 7 7 0 -1.823595 2.734436 -0.388026 8 7 0 -3.505507 3.733552 0.729342 9 7 0 8.645258 0.941863 -1.674428 10 6 0 -1.552605 -0.212116 -0.136555 11 6 0 -0.885704 -1.564379 0.263636 12 6 0 -1.427511 0.802195 1.023175 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803190 -2.516041 -0.931000 15 6 0 0.477801 -1.384749 0.873804 16 6 0 -3.962325 -0.889773 0.466347 17 6 0 -3.505769 -0.248689 -1.770253 18 6 0 2.649115 -0.969161 1.059423 19 6 0 -5.297604 -1.112383 0.175621 20 6 0 -4.837413 -0.458843 -2.113370 21 6 0 -3.131515 2.640535 1.374649 22 6 0 2.401408 -1.305542 2.367206 23 6 0 -5.712468 -0.887610 -1.128198 24 6 0 3.944253 -0.567406 0.492919 25 6 0 -2.680142 3.741453 -0.342055 26 6 0 5.121805 -0.587468 1.254844 27 6 0 4.012602 -0.151086 -0.844340 28 6 0 6.331133 -0.200149 0.703349 29 6 0 5.217110 0.237880 -1.407383 30 6 0 6.385651 0.216264 -0.634574 31 6 0 7.631340 0.616206 -1.208083 32 1 0 -1.529124 -2.009813 1.028745 33 1 0 -0.369369 1.031720 1.173166 34 1 0 -1.842809 0.403433 1.948687 35 1 0 -0.146161 -2.103338 -1.697956 36 1 0 -1.793758 -2.677176 -1.363982 37 1 0 -0.405023 -3.482867 -0.612498 38 1 0 -1.058668 1.234933 -1.317596 39 1 0 -2.798057 0.078653 -2.523533 40 1 0 -5.985816 -1.448927 0.941724 41 1 0 -5.195623 -0.296143 -3.123574 42 1 0 -3.545605 2.261291 2.298618 43 1 0 3.084230 -1.338180 3.204183 44 1 0 -2.700301 4.504348 -1.108266 45 1 0 5.100803 -0.913948 2.289295 46 1 0 3.102738 -0.136531 -1.433718 47 1 0 7.236251 -0.220249 1.300834 48 1 0 5.259464 0.559792 -2.442510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600765 4.267208 6.291881 0.000000 5 N 5.063946 3.606525 6.180723 2.932413 0.000000 6 N 2.560063 5.330488 8.709493 3.119719 4.806283 7 N 5.921066 4.728922 6.523124 2.774725 1.349457 8 N 7.144555 4.951835 6.341175 4.780281 2.188015 9 N 9.346242 12.843664 15.778282 9.539587 11.090170 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088317 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462164 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252693 9.966287 4.387396 5.651921 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945893 3.797043 6.067252 4.199745 1.341055 22 C 1.710911 6.002581 10.142559 5.127379 5.861576 23 C 7.490145 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631322 11.124447 5.184325 6.609314 25 C 7.062637 5.355856 6.576085 4.014755 2.087749 26 C 4.699993 8.716136 12.426202 6.546961 7.726546 27 C 4.971361 8.063131 11.067909 4.911050 6.703263 28 C 6.074220 9.991924 13.530335 7.470694 8.748317 29 C 6.288587 9.425737 12.288798 6.081302 7.855590 30 C 6.761532 10.315657 13.472686 7.274628 8.810155 31 C 8.186047 11.705955 14.731986 8.500253 10.048521 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267972 3.890441 7.435181 2.589533 2.072515 34 H 3.397279 2.305130 6.347017 3.353151 2.058671 35 H 4.379795 4.946723 6.931625 2.527982 5.188053 36 H 4.785276 3.898743 5.440785 3.102746 5.164744 37 H 3.825530 4.595562 7.061007 3.845090 5.932527 38 H 5.197542 4.597214 6.382296 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934185 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850908 3.421826 6.093936 4.874069 2.130738 43 H 2.446362 6.812723 11.102061 6.171100 6.684079 44 H 7.997369 6.357250 7.067209 4.608914 3.128953 45 H 4.430975 8.685650 12.661439 7.039091 7.961166 46 H 4.901272 7.447945 10.147256 3.990728 6.059967 47 H 6.773856 10.846974 14.522290 8.507027 9.648039 48 H 7.112382 9.906906 12.410773 6.241887 8.171131 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958248 2.252903 0.000000 9 N 7.607399 10.698833 12.696957 0.000000 10 C 3.226934 2.969654 4.486859 10.377530 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579281 2.425268 3.605171 10.428674 1.545785 13 C 4.666533 3.410017 4.383517 11.818158 1.533410 14 C 3.019468 5.376203 7.008328 10.088754 2.549673 15 C 1.298094 4.884294 6.487266 8.866451 2.553124 16 C 5.517286 4.294067 4.653277 12.918550 2.574774 17 C 5.492394 3.693142 4.701725 12.209588 2.546597 18 C 1.376308 5.984720 7.752667 6.861463 4.433727 19 C 6.846917 5.213871 5.196278 14.214288 3.864318 20 C 6.827357 4.717726 5.237476 13.562340 3.841697 21 C 6.052014 2.196928 1.323246 12.283107 3.593649 22 C 2.313833 6.462459 7.935157 7.769896 4.806102 23 C 7.389034 5.365669 5.447593 14.484116 4.329446 24 C 2.452421 6.704200 8.605409 5.392099 5.544179 25 C 6.396817 1.322826 1.352472 11.742129 4.116343 26 C 3.741542 7.872271 9.663223 4.830548 6.828223 27 C 2.828037 6.526535 8.607488 4.831674 5.610367 28 C 4.875572 8.735129 10.594063 3.509015 7.928361 29 C 4.212725 7.539457 9.636875 3.509857 6.902648 30 C 5.068657 8.590326 10.586151 2.591064 7.965390 31 C 6.463134 9.723950 11.726075 1.162565 9.283272 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963549 2.729714 4.163201 9.454119 2.159293 34 H 4.058846 3.300632 3.916767 11.109293 2.193480 35 H 2.788123 5.285240 7.158650 9.303916 2.827150 36 H 4.057269 5.498994 6.957696 11.052912 2.764282 37 H 3.253077 6.381034 7.968077 10.129832 3.498754 38 H 3.782606 1.922947 4.052169 9.714905 1.932041 39 H 5.264604 3.544454 4.943680 11.507196 2.708017 40 H 7.579328 6.049202 5.749359 15.054184 4.727129 41 H 7.569099 5.295112 5.825796 13.971495 4.711786 42 H 6.403034 3.226026 2.152159 12.889652 4.002482 43 H 3.357720 7.319626 8.675941 7.741090 5.824843 44 H 7.100264 2.102367 2.149252 11.905189 4.950400 45 H 4.105073 8.272003 9.904609 5.631900 7.116541 46 H 2.446778 5.796955 7.957718 5.651584 4.833276 47 H 5.842283 9.677976 11.460563 3.491130 8.905624 48 H 4.842185 7.688934 9.846731 3.492782 7.233087 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429633 22 C 3.911152 4.572701 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524921 24 C 4.937105 5.568917 7.040525 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166605 6.699133 8.332874 6.603248 4.727327 27 C 5.217127 5.830197 7.057441 5.365853 4.119316 28 C 7.357799 7.829658 9.436956 7.676784 5.974431 29 C 6.579117 7.097680 8.327164 6.637397 5.504343 30 C 7.539898 8.008555 9.439472 7.696285 6.304057 31 C 8.914087 9.331447 10.738669 9.001614 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449203 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353315 6.867830 8.598597 6.913330 4.857717 46 H 4.563708 5.238386 6.214084 4.601203 3.711199 47 H 8.297507 8.728302 10.419844 8.653575 6.871321 48 H 7.042614 7.535607 8.578721 6.964280 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286968 6.822386 4.495999 4.968149 22 C 6.654564 7.289050 1.372883 8.007193 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792712 1.469597 9.263347 9.160906 25 C 4.872962 4.317713 7.249483 5.538846 5.043199 26 C 9.123296 9.148826 2.509597 10.488296 10.514154 27 C 8.115603 7.575800 2.480455 9.415113 8.945833 28 C 10.319255 10.143259 3.778283 11.676394 11.521165 29 C 9.436339 8.743972 3.759877 10.718597 10.103330 30 C 10.464986 9.967253 4.270428 11.786440 11.340184 31 C 11.810367 11.184779 5.698907 13.117174 12.547713 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623218 5.466239 5.743389 34 H 2.891723 4.125678 4.780396 4.168581 5.119715 35 H 4.551928 3.838217 4.086939 5.570426 4.988465 36 H 3.353744 2.998931 5.341286 4.134718 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571663 38 H 4.015975 2.897298 4.925028 5.070323 4.216758 39 H 3.351530 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668798 4.780931 7.095491 4.354112 5.341679 43 H 7.573028 8.328271 2.219346 8.915061 9.581338 44 H 5.759223 4.866043 7.954522 6.319970 5.496430 45 H 9.244674 9.539160 2.743430 10.612910 10.879279 46 H 7.354776 6.618021 2.667357 8.608600 7.975701 47 H 11.249566 11.172438 4.654134 12.615844 12.549386 48 H 9.777734 8.828073 4.627650 11.004657 10.153467 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037198 8.844631 0.000000 24 C 7.818876 2.537353 9.797082 0.000000 25 C 2.088739 7.657310 5.589386 7.946450 0.000000 26 C 8.862936 3.025482 11.097317 1.402697 9.064217 27 C 7.984702 3.773955 9.757050 1.402233 7.758671 28 C 9.902617 4.408293 12.201454 2.424119 9.891015 29 C 9.122061 4.955587 10.990921 2.424830 8.704972 30 C 10.024495 5.215435 12.158399 2.801036 9.731450 31 C 11.251998 6.620271 13.428517 4.229534 10.809433 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816507 6.126076 4.650514 3.870171 34 H 2.644789 4.594467 5.109625 6.045814 4.134127 35 H 6.391992 4.863345 5.725940 4.887792 6.513149 36 H 6.129253 5.779495 4.314444 6.389365 6.559635 37 H 6.991320 4.636317 5.930454 5.351454 7.578925 38 H 3.677036 5.657199 5.118487 5.617438 3.140622 39 H 4.676564 7.271159 3.372597 7.414521 4.264839 40 H 5.005812 8.508707 2.162030 9.979218 6.286145 41 H 5.754879 9.427748 2.144408 9.833105 5.510597 42 H 1.081211 6.934982 5.133609 8.207318 3.148501 43 H 7.603476 1.080668 9.816030 2.946979 8.462061 44 H 3.134424 8.477096 6.176306 8.510969 1.081432 45 H 9.013433 2.728763 11.340493 2.164408 9.441391 46 H 7.380035 4.038003 8.852418 2.146097 7.047850 47 H 10.755468 5.068600 13.191470 3.407417 10.804120 48 H 9.450329 5.897568 11.144760 3.408387 8.807510 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388427 33 H 5.725508 4.966994 6.828979 6.204689 7.040112 34 H 7.068886 6.511093 8.290265 7.818764 8.626460 35 H 6.226425 4.672822 7.165454 5.859217 7.012553 36 H 7.684410 6.353344 8.742046 7.592873 8.706708 37 H 6.512767 5.538044 7.608119 6.788533 7.732871 38 H 6.938072 5.278522 7.794410 6.355121 7.544672 39 H 8.800231 7.018372 9.686723 8.094075 9.376971 40 H 11.145377 10.239277 12.382387 11.570185 12.582161 41 H 11.211813 9.487221 12.145808 10.566717 11.856795 42 H 9.183077 8.533713 10.303084 9.726964 10.555359 43 H 2.918083 4.319908 4.253430 5.319745 5.296388 44 H 9.627888 8.173481 10.343164 8.998757 10.058159 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357892 3.258345 0.000000 34 H 9.988492 2.601624 1.779663 0.000000 35 H 8.253813 3.058795 4.256965 4.739253 0.000000 36 H 9.985147 2.498109 4.714013 4.523973 1.776346 37 H 9.041032 2.475312 4.855035 4.871368 1.774353 38 H 8.712695 4.031751 2.592359 3.460473 3.481579 39 H 10.525763 4.311676 4.524648 4.584619 3.532026 40 H 13.939634 4.492691 6.144237 4.648626 6.441874 41 H 13.001249 5.798417 6.596812 6.120344 5.549361 42 H 11.829090 4.890921 3.587055 2.544328 6.824867 43 H 6.630530 5.144576 4.654977 5.374495 5.920462 44 H 11.039494 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837092 5.912203 7.075680 6.696525 46 H 4.596277 5.570193 4.496241 6.015867 3.807033 47 H 2.674027 8.950328 7.709032 9.123487 8.187721 48 H 2.674470 8.045956 6.706683 8.351607 6.071854 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154008 4.697136 2.411792 0.000000 40 H 4.939456 6.139852 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766566 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345641 4.643437 43 H 6.815850 5.598359 6.650639 8.331593 9.348622 44 H 7.243031 8.325244 3.664404 4.647506 7.102011 45 H 7.999399 6.733042 7.454289 9.302717 11.181023 46 H 5.516830 4.916986 4.383115 6.004446 9.485090 47 H 9.730303 8.526112 8.819263 10.742553 13.283888 48 H 7.835122 7.195724 6.452909 8.072280 11.914039 41 42 43 44 45 41 H 0.000000 42 H 6.217974 0.000000 43 H 10.472933 7.598090 0.000000 44 H 5.773458 4.165658 9.284027 0.000000 45 H 11.648915 9.211004 2.254674 10.087545 0.000000 46 H 8.470176 7.992519 4.791078 7.437670 4.296215 47 H 13.195933 11.108647 4.702317 11.263243 2.453245 48 H 10.512151 10.144094 6.341851 8.983184 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497594715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2357 2250. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002861 -0.000001983 2 9 0.000000444 -0.000002131 -0.000000330 3 9 -0.000000261 0.000001393 0.000000452 4 8 -0.000000329 0.000001413 0.000000629 5 7 0.000000245 -0.000000894 0.000002690 6 7 0.000000132 -0.000000184 -0.000001408 7 7 -0.000000287 0.000000421 0.000003803 8 7 0.000000002 -0.000000762 0.000005157 9 7 -0.000000423 0.000002163 -0.000000778 10 6 0.000000011 0.000000127 0.000000192 11 6 0.000000128 -0.000000367 -0.000001500 12 6 0.000000181 -0.000001202 0.000001371 13 6 -0.000000038 0.000000426 0.000000254 14 6 -0.000000129 0.000001021 -0.000002584 15 6 0.000000214 -0.000001087 -0.000001605 16 6 0.000000154 -0.000000689 0.000000011 17 6 -0.000000443 0.000001884 0.000000558 18 6 0.000000312 -0.000001133 -0.000001592 19 6 0.000000019 -0.000000407 0.000000024 20 6 -0.000000429 0.000002233 0.000000701 21 6 0.000000219 -0.000001825 0.000003880 22 6 0.000000599 -0.000002689 -0.000002004 23 6 -0.000000247 0.000001086 0.000000322 24 6 0.000000102 -0.000000460 -0.000001448 25 6 -0.000000089 0.000000096 0.000004868 26 6 0.000000240 -0.000001308 -0.000001760 27 6 -0.000000194 0.000001055 -0.000000898 28 6 0.000000189 -0.000000651 -0.000001506 29 6 -0.000000416 0.000001769 -0.000000872 30 6 -0.000000221 0.000000876 -0.000001042 31 6 -0.000000135 0.000001660 -0.000001013 32 1 0.000000278 -0.000001251 -0.000001838 33 1 0.000000227 -0.000001393 0.000001359 34 1 0.000000433 -0.000002325 0.000000993 35 1 -0.000000314 0.000001912 -0.000002273 36 1 -0.000000228 0.000001472 -0.000002558 37 1 -0.000000021 0.000000659 -0.000003784 38 1 -0.000000322 0.000001407 0.000001760 39 1 -0.000000587 0.000002762 0.000000838 40 1 0.000000258 -0.000001294 -0.000000187 41 1 -0.000000690 0.000003372 0.000000962 42 1 0.000000415 -0.000002792 0.000003555 43 1 0.000000760 -0.000003596 -0.000002138 44 1 -0.000000413 0.000001172 0.000005870 45 1 0.000000563 -0.000002489 -0.000002115 46 1 -0.000000315 0.000001738 -0.000000763 47 1 0.000000323 -0.000001290 -0.000001812 48 1 -0.000000555 0.000002962 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000036 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 21 22 65 DE= 2.96D-11 DEPred=-1.42D-12 R=-2.09D+01 Trust test=-2.09D+01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00065 0.00236 0.00267 0.00361 0.00503 Eigenvalues --- 0.00567 0.00992 0.01246 0.01484 0.01527 Eigenvalues --- 0.01807 0.01911 0.01970 0.02074 0.02074 Eigenvalues --- 0.02136 0.02145 0.02164 0.02176 0.02187 Eigenvalues --- 0.02193 0.02207 0.02212 0.02238 0.02245 Eigenvalues --- 0.02251 0.02270 0.02277 0.02299 0.02481 Eigenvalues --- 0.02519 0.02536 0.02929 0.03889 0.04384 Eigenvalues --- 0.04866 0.04963 0.05516 0.05613 0.05692 Eigenvalues --- 0.05860 0.05943 0.06551 0.06759 0.07003 Eigenvalues --- 0.07328 0.08243 0.08603 0.09396 0.12304 Eigenvalues --- 0.14272 0.15008 0.15862 0.15971 0.15982 Eigenvalues --- 0.16003 0.16004 0.16008 0.16010 0.16016 Eigenvalues --- 0.16052 0.16082 0.16132 0.16956 0.17418 Eigenvalues --- 0.17907 0.18849 0.20101 0.21893 0.22176 Eigenvalues --- 0.22642 0.22773 0.23418 0.23914 0.24116 Eigenvalues --- 0.24252 0.24666 0.24874 0.24987 0.25003 Eigenvalues --- 0.25190 0.25712 0.25870 0.26587 0.27349 Eigenvalues --- 0.28009 0.28692 0.29386 0.30241 0.31101 Eigenvalues --- 0.32534 0.32957 0.33788 0.34452 0.34503 Eigenvalues --- 0.34545 0.34631 0.34806 0.35067 0.35387 Eigenvalues --- 0.35410 0.35431 0.35446 0.35480 0.35551 Eigenvalues --- 0.35571 0.35647 0.35725 0.35946 0.36047 Eigenvalues --- 0.36372 0.41174 0.41991 0.42460 0.42693 Eigenvalues --- 0.42990 0.44170 0.45310 0.45631 0.46428 Eigenvalues --- 0.46773 0.47181 0.47597 0.47664 0.47921 Eigenvalues --- 0.48919 0.49245 0.49507 0.50181 0.52726 Eigenvalues --- 0.53502 0.54393 0.56452 0.57299 0.61520 Eigenvalues --- 0.64693 0.67235 1.26479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.34861209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18056 0.81944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 -0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 -0.00000 0.00000 -0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 -0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 0.00000 -0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 -0.00000 -0.00000 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1.98252 -0.00000 -0.00000 0.00000 0.00000 1.98252 A37 2.10951 0.00000 0.00000 -0.00000 0.00000 2.10951 A38 2.19086 0.00000 -0.00000 0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 0.00000 -0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 -0.00000 0.00000 0.00000 2.11072 A50 2.12376 0.00000 -0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12170 -0.00000 -0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 -0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 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2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 -0.00000 0.00000 2.10014 A75 2.09106 -0.00000 -0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 -0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 -0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 -0.00000 0.00000 2.09255 A82 2.09450 0.00000 -0.00000 0.00000 -0.00000 2.09450 A83 2.09614 0.00000 -0.00000 0.00000 -0.00000 2.09614 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 -0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13423 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 -0.72787 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 -0.00000 0.00000 -0.00000 3.10425 D9 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 -0.00000 0.00000 -0.00000 -0.98690 D11 1.09877 -0.00000 -0.00000 0.00000 -0.00000 1.09876 D12 -3.12427 0.00000 -0.00000 0.00000 -0.00000 -3.12427 D13 2.10793 0.00000 -0.00000 0.00000 -0.00000 2.10793 D14 -2.08959 -0.00000 -0.00000 0.00000 -0.00000 -2.08959 D15 -0.02944 0.00000 -0.00000 0.00000 -0.00000 -0.02944 D16 -0.00569 -0.00000 -0.00000 -0.00000 -0.00000 -0.00569 D17 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13990 D18 -3.10441 -0.00000 0.00000 -0.00000 -0.00000 -3.10441 D19 0.04457 0.00000 0.00000 -0.00000 0.00000 0.04457 D20 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D21 -3.12261 0.00000 0.00000 0.00000 0.00000 -3.12261 D22 0.00356 -0.00000 -0.00000 0.00000 -0.00000 0.00356 D23 -3.13490 -0.00000 0.00000 0.00000 0.00000 -3.13490 D24 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D25 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D26 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D27 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D30 -0.92046 0.00000 -0.00000 0.00000 0.00000 -0.92046 D31 1.24678 -0.00000 -0.00000 0.00000 0.00000 1.24678 D32 -2.98774 0.00000 -0.00000 0.00000 0.00000 -2.98774 D33 -2.99102 0.00000 -0.00000 0.00000 0.00000 -2.99102 D34 -0.82378 -0.00000 -0.00000 0.00000 0.00000 -0.82378 D35 1.22488 0.00000 -0.00000 0.00000 0.00000 1.22488 D36 1.17607 0.00000 -0.00000 0.00000 0.00000 1.17607 D37 -2.93987 -0.00000 -0.00000 0.00000 0.00000 -2.93987 D38 -0.89121 0.00000 -0.00000 0.00000 0.00000 -0.89121 D39 1.16809 -0.00000 -0.00000 0.00000 -0.00000 1.16809 D40 -0.91638 0.00000 -0.00000 0.00000 -0.00000 -0.91639 D41 -3.01735 -0.00000 -0.00000 0.00000 -0.00000 -3.01735 D42 -3.06381 -0.00000 -0.00000 -0.00000 -0.00000 -3.06381 D43 1.13490 0.00000 -0.00000 0.00000 -0.00000 1.13490 D44 -0.96607 -0.00000 -0.00000 0.00000 -0.00000 -0.96607 D45 -0.95780 -0.00000 -0.00000 -0.00000 -0.00000 -0.95781 D46 -3.04228 -0.00000 -0.00000 -0.00000 -0.00000 -3.04228 D47 1.13994 -0.00000 -0.00000 -0.00000 -0.00000 1.13994 D48 -3.09302 -0.00000 0.00000 0.00000 0.00000 -3.09302 D49 0.05329 0.00000 0.00000 0.00000 0.00000 0.05329 D50 1.12966 0.00000 -0.00000 0.00000 0.00000 1.12966 D51 -2.00721 0.00000 0.00000 0.00000 0.00000 -2.00721 D52 -0.98315 -0.00000 0.00000 0.00000 0.00000 -0.98315 D53 2.16317 -0.00000 0.00000 0.00000 0.00000 2.16317 D54 1.12620 0.00000 -0.00000 0.00000 -0.00000 1.12620 D55 -0.97610 0.00000 -0.00000 0.00000 -0.00000 -0.97610 D56 -3.06537 0.00000 -0.00000 0.00000 -0.00000 -3.06537 D57 -1.06867 -0.00000 -0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 -0.00000 -0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 -0.00000 -0.00000 -0.00000 -0.00000 1.02295 D60 -3.11750 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00213 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 -0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 -0.00000 0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13673 -0.00000 0.00000 0.00000 0.00000 -3.13672 D87 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D88 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D89 -3.05758 0.00000 0.00002 0.00000 0.00002 -3.05756 D90 0.08449 0.00000 0.00002 0.00000 0.00002 0.08451 D91 0.08754 0.00000 0.00002 0.00000 0.00002 0.08757 D92 -3.05358 0.00000 0.00002 0.00000 0.00002 -3.05355 D93 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D94 0.00154 -0.00000 -0.00000 0.00000 -0.00000 0.00154 D95 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D96 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D97 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 -0.00000 0.00000 3.13810 D101 -3.13732 -0.00000 0.00000 0.00000 0.00000 -3.13732 D102 0.01068 0.00000 0.00000 0.00000 0.00000 0.01068 D103 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 -0.00000 0.00000 -3.13139 D105 3.13811 -0.00000 -0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 -0.00000 0.00000 -0.00000 -0.00302 D108 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D111 3.13331 -0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.013306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702343 2.570467 2 9 0 -3.564997 -1.114173 1.737626 3 9 0 -6.999098 -1.095559 -1.435145 4 8 0 -0.862145 0.280411 -1.255498 5 7 0 -2.126947 2.034444 0.725079 6 7 0 1.548479 -1.023542 0.234883 7 7 0 -1.823591 2.734434 -0.388035 8 7 0 -3.505502 3.733555 0.729329 9 7 0 8.645253 0.941875 -1.674425 10 6 0 -1.552604 -0.212118 -0.136556 11 6 0 -0.885705 -1.564380 0.263639 12 6 0 -1.427509 0.802197 1.023171 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803192 -2.516046 -0.930993 15 6 0 0.477800 -1.384749 0.873807 16 6 0 -3.962325 -0.889771 0.466350 17 6 0 -3.505769 -0.248695 -1.770253 18 6 0 2.649115 -0.969162 1.059424 19 6 0 -5.297604 -1.112381 0.175625 20 6 0 -4.837414 -0.458848 -2.113369 21 6 0 -3.131511 2.640539 1.374640 22 6 0 2.401409 -1.305544 2.367207 23 6 0 -5.712468 -0.887611 -1.128195 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680137 3.741452 -0.342068 26 6 0 5.121809 -0.587494 1.254836 27 6 0 4.012595 -0.151057 -0.844330 28 6 0 6.331136 -0.200173 0.703342 29 6 0 5.217102 0.237912 -1.407372 30 6 0 6.385648 0.216270 -0.634572 31 6 0 7.631337 0.616216 -1.208080 32 1 0 -1.529125 -2.009811 1.028750 33 1 0 -0.369367 1.031720 1.173161 34 1 0 -1.842807 0.403437 1.948685 35 1 0 -0.146163 -2.103346 -1.697951 36 1 0 -1.793760 -2.677182 -1.363975 37 1 0 -0.405025 -3.482872 -0.612489 38 1 0 -1.058666 1.234927 -1.317601 39 1 0 -2.798057 0.078644 -2.523534 40 1 0 -5.985817 -1.448921 0.941729 41 1 0 -5.195624 -0.296152 -3.123574 42 1 0 -3.545602 2.261299 2.298610 43 1 0 3.084231 -1.338181 3.204184 44 1 0 -2.700295 4.504344 -1.108281 45 1 0 5.100811 -0.914000 2.289280 46 1 0 3.102727 -0.136482 -1.433701 47 1 0 7.236258 -0.220294 1.300821 48 1 0 5.259452 0.559847 -2.442492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063950 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119717 4.806280 7 N 5.921070 4.728922 6.523125 2.774725 1.349457 8 N 7.144559 4.951835 6.341176 4.780280 2.188015 9 N 9.346242 12.843661 15.778280 9.539584 11.090159 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661513 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088318 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830639 3.016978 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387396 5.651920 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945897 3.797042 6.067253 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127380 5.861579 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631321 11.124446 5.184324 6.609310 25 C 7.062641 5.355856 6.576087 4.014755 2.087750 26 C 4.699993 8.716139 12.426203 6.546965 7.726556 27 C 4.971360 8.063125 11.067906 4.911040 6.703240 28 C 6.074220 9.991926 13.530336 7.470696 8.748323 29 C 6.288586 9.425731 12.288794 6.081293 7.855567 30 C 6.761532 10.315654 13.472685 7.274625 8.810146 31 C 8.186046 11.705952 14.731984 8.500250 10.048511 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267976 3.890441 7.435181 2.589533 2.072515 34 H 3.397283 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946724 6.931625 2.527982 5.188052 36 H 4.785275 3.898744 5.440785 3.102746 5.164744 37 H 3.825527 4.595562 7.061007 3.845090 5.932526 38 H 5.197545 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934185 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850912 3.421825 6.093936 4.874069 2.130738 43 H 2.446362 6.812724 11.102062 6.171101 6.684081 44 H 7.997373 6.357251 7.067211 4.608913 3.128953 45 H 4.430974 8.685655 12.661441 7.039099 7.961189 46 H 4.901271 7.447935 10.147251 3.990710 6.059929 47 H 6.773856 10.846977 14.522292 8.507032 9.648053 48 H 7.112381 9.906898 12.410768 6.241874 8.171097 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698821 12.696943 0.000000 10 C 3.226933 2.969654 4.486859 10.377526 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428666 1.545785 13 C 4.666532 3.410017 4.383517 11.818155 1.533410 14 C 3.019469 5.376203 7.008328 10.088758 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918547 2.574774 17 C 5.492393 3.693143 4.701726 12.209586 2.546597 18 C 1.376308 5.984719 7.752665 6.861463 4.433726 19 C 6.846916 5.213872 5.196279 14.214286 3.864318 20 C 6.827356 4.717728 5.237477 13.562338 3.841697 21 C 6.052011 2.196928 1.323246 12.283095 3.593649 22 C 2.313833 6.462461 7.935159 7.769895 4.806103 23 C 7.389033 5.365670 5.447594 14.484114 4.329446 24 C 2.452421 6.704196 8.605404 5.392099 5.544177 25 C 6.396814 1.322826 1.352472 11.742115 4.116343 26 C 3.741541 7.872282 9.663235 4.830548 6.828227 27 C 2.828037 6.526510 8.607461 4.831675 5.610358 28 C 4.875571 8.735135 10.594071 3.509015 7.928363 29 C 4.212726 7.539432 9.636848 3.509857 6.902640 30 C 5.068657 8.590316 10.586140 2.591064 7.965387 31 C 6.463134 9.723938 11.726062 1.162565 9.283269 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963545 2.729713 4.163201 9.454110 2.159293 34 H 4.058843 3.300632 3.916767 11.109286 2.193480 35 H 2.788124 5.285240 7.158649 9.303920 2.827150 36 H 4.057270 5.498994 6.957696 11.052916 2.764282 37 H 3.253079 6.381034 7.968077 10.129838 3.498754 38 H 3.782604 1.922947 4.052169 9.714898 1.932041 39 H 5.264603 3.544455 4.943680 11.507193 2.708017 40 H 7.579327 6.049203 5.749360 15.054182 4.727129 41 H 7.569098 5.295113 5.825797 13.971493 4.711786 42 H 6.403031 3.226026 2.152159 12.889641 4.002482 43 H 3.357720 7.319628 8.675943 7.741088 5.824844 44 H 7.100260 2.102367 2.149253 11.905174 4.950400 45 H 4.105071 8.272027 9.904637 5.631900 7.116548 46 H 2.446780 5.796911 7.957674 5.651584 4.833262 47 H 5.842282 9.677991 11.460581 3.491130 8.905629 48 H 4.842187 7.688896 9.846689 3.492782 7.233076 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572703 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568914 7.040524 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699141 8.332876 6.603242 4.727327 27 C 5.217128 5.830179 7.057435 5.365864 4.119316 28 C 7.357798 7.829662 9.436957 7.676780 5.974430 29 C 6.579118 7.097663 8.327158 6.637407 5.504343 30 C 7.539898 8.008548 9.439469 7.696287 6.304057 31 C 8.914087 9.331440 10.738666 9.001618 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745091 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353313 6.867847 8.598602 6.913318 4.857715 46 H 4.563710 5.238357 6.214073 4.601222 3.711200 47 H 8.297505 8.728313 10.419847 8.653568 6.871321 48 H 7.042616 7.535583 8.578712 6.964295 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286968 6.822385 4.495999 4.968150 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792711 1.469597 9.263346 9.160905 25 C 4.872963 4.317714 7.249482 5.538847 5.043200 26 C 9.123298 9.148828 2.509596 10.488297 10.514156 27 C 8.115598 7.575795 2.480454 9.415108 8.945829 28 C 10.319256 10.143260 3.778283 11.676395 11.521166 29 C 9.436333 8.743967 3.759877 10.718593 10.103326 30 C 10.464984 9.967251 4.270427 11.786438 11.340182 31 C 11.810364 11.184777 5.698907 13.117172 12.547711 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780395 4.168581 5.119715 35 H 4.551929 3.838217 4.086939 5.570426 4.988464 36 H 3.353744 2.998931 5.341286 4.134718 3.840107 37 H 4.532377 4.627627 4.294391 5.493422 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668798 4.780931 7.095490 4.354112 5.341679 43 H 7.573029 8.328272 2.219346 8.915062 9.581339 44 H 5.759224 4.866043 7.954521 6.319971 5.496432 45 H 9.244679 9.539164 2.743429 10.612913 10.879282 46 H 7.354767 6.618011 2.667357 8.608593 7.975694 47 H 11.249569 11.172441 4.654134 12.615847 12.549388 48 H 9.777726 8.828065 4.627650 11.004650 10.153460 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037199 8.844631 0.000000 24 C 7.818872 2.537353 9.797081 0.000000 25 C 2.088739 7.657313 5.589387 7.946445 0.000000 26 C 8.862948 3.025482 11.097318 1.402697 9.064229 27 C 7.984678 3.773954 9.757046 1.402233 7.758644 28 C 9.902624 4.408293 12.201455 2.424119 9.891022 29 C 9.122036 4.955586 10.990917 2.424830 8.704944 30 C 10.024486 5.215434 12.158397 2.801036 9.731440 31 C 11.251987 6.620271 13.428515 4.229534 10.809420 32 H 4.930825 4.211479 4.838605 5.685552 6.023371 33 H 3.202863 3.816510 6.126076 4.650510 3.870171 34 H 2.644789 4.594469 5.109626 6.045811 4.134127 35 H 6.391992 4.863344 5.725940 4.887793 6.513149 36 H 6.129253 5.779494 4.314444 6.389366 6.559635 37 H 6.991320 4.636315 5.930454 5.351456 7.578925 38 H 3.677036 5.657201 5.118488 5.617435 3.140621 39 H 4.676564 7.271160 3.372597 7.414520 4.264840 40 H 5.005813 8.508707 2.162030 9.979217 6.286145 41 H 5.754880 9.427749 2.144408 9.833104 5.510598 42 H 1.081211 6.934984 5.133609 8.207314 3.148502 43 H 7.603479 1.080668 9.816030 2.946978 8.462063 44 H 3.134424 8.477098 6.176307 8.510964 1.081432 45 H 9.013458 2.728763 11.340495 2.164408 9.441418 46 H 7.379996 4.038002 8.852412 2.146097 7.047804 47 H 10.755484 5.068601 13.191472 3.407417 10.804138 48 H 9.450292 5.897567 11.144754 3.408387 8.807466 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137920 8.072446 7.516551 8.388427 33 H 5.725517 4.966973 6.828984 6.204669 7.040105 34 H 7.068893 6.511077 8.290269 7.818749 8.626454 35 H 6.226419 4.672833 7.165450 5.859227 7.012556 36 H 7.684404 6.353354 8.742043 7.592882 8.706711 37 H 6.512757 5.538060 7.608113 6.788548 7.732876 38 H 6.938078 5.278506 7.794414 6.355105 7.544667 39 H 8.800233 7.018366 9.686724 8.094069 9.376969 40 H 11.145378 10.239272 12.382388 11.570181 12.582159 41 H 11.211814 9.487218 12.145809 10.566714 11.856794 42 H 9.183088 8.533690 10.303090 9.726941 10.555350 43 H 2.918084 4.319906 4.253430 5.319743 5.296387 44 H 9.627900 8.173452 10.343172 8.998726 10.058147 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357883 3.258345 0.000000 34 H 9.988485 2.601624 1.779663 0.000000 35 H 8.253817 3.058795 4.256964 4.739253 0.000000 36 H 9.985150 2.498109 4.714013 4.523974 1.776346 37 H 9.041037 2.475312 4.855034 4.871368 1.774353 38 H 8.712689 4.031751 2.592359 3.460473 3.481579 39 H 10.525761 4.311676 4.524648 4.584619 3.532026 40 H 13.939632 4.492691 6.144238 4.648626 6.441874 41 H 13.001248 5.798416 6.596812 6.120344 5.549361 42 H 11.829080 4.890921 3.587056 2.544328 6.824867 43 H 6.630529 5.144576 4.654979 5.374497 5.920461 44 H 11.039480 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837089 5.912224 7.075696 6.696513 46 H 4.596277 5.570196 4.496205 6.015842 3.807055 47 H 2.674027 8.950326 7.709044 9.123496 8.187714 48 H 2.674470 8.045958 6.706654 8.351585 6.071870 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939457 6.139852 6.048506 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345641 4.643437 43 H 6.815850 5.598357 6.650641 8.331594 9.348622 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999387 6.733022 7.454303 9.302721 11.181026 46 H 5.516847 4.917015 4.383084 6.004437 9.485083 47 H 9.730296 8.526099 8.819272 10.742557 13.283890 48 H 7.835136 7.195748 6.452885 8.072271 11.914033 41 42 43 44 45 41 H 0.000000 42 H 6.217974 0.000000 43 H 10.472934 7.598092 0.000000 44 H 5.773460 4.165658 9.284029 0.000000 45 H 11.648918 9.211029 2.254678 10.087573 0.000000 46 H 8.470170 7.992482 4.791076 7.437622 4.296215 47 H 13.195935 11.108663 4.702318 11.263261 2.453246 48 H 10.512146 10.144060 6.341849 8.983136 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499187622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2317 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3164 2926. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002941 -0.000002011 2 9 0.000000429 -0.000002124 -0.000000369 3 9 -0.000000295 0.000001388 0.000000436 4 8 -0.000000288 0.000001379 0.000000611 5 7 0.000000058 -0.000000948 0.000002986 6 7 0.000000079 -0.000000246 -0.000001410 7 7 -0.000000135 0.000000351 0.000003603 8 7 0.000000065 -0.000001017 0.000005178 9 7 -0.000000426 0.000002162 -0.000000783 10 6 -0.000000034 0.000000075 0.000000214 11 6 0.000000106 -0.000000359 -0.000001481 12 6 0.000000217 -0.000001250 0.000001334 13 6 -0.000000103 0.000000418 0.000000279 14 6 -0.000000126 0.000001013 -0.000002596 15 6 0.000000263 -0.000000999 -0.000001605 16 6 0.000000134 -0.000000681 -0.000000030 17 6 -0.000000376 0.000001886 0.000000628 18 6 0.000000257 -0.000001153 -0.000001633 19 6 0.000000099 -0.000000396 0.000000047 20 6 -0.000000466 0.000002237 0.000000662 21 6 0.000000233 -0.000001659 0.000003789 22 6 0.000000586 -0.000002647 -0.000001925 23 6 -0.000000231 0.000001075 0.000000397 24 6 0.000000150 -0.000000456 -0.000001439 25 6 -0.000000246 0.000000334 0.000004999 26 6 0.000000301 -0.000001287 -0.000001740 27 6 -0.000000188 0.000001065 -0.000000983 28 6 0.000000161 -0.000000631 -0.000001534 29 6 -0.000000346 0.000001749 -0.000000830 30 6 -0.000000180 0.000000900 -0.000001097 31 6 -0.000000233 0.000001622 -0.000000956 32 1 0.000000305 -0.000001247 -0.000001849 33 1 0.000000242 -0.000001376 0.000001362 34 1 0.000000434 -0.000002307 0.000000974 35 1 -0.000000317 0.000001910 -0.000002269 36 1 -0.000000219 0.000001476 -0.000002551 37 1 -0.000000025 0.000000664 -0.000003788 38 1 -0.000000341 0.000001453 0.000001750 39 1 -0.000000573 0.000002773 0.000000821 40 1 0.000000262 -0.000001294 -0.000000199 41 1 -0.000000701 0.000003378 0.000000938 42 1 0.000000462 -0.000002760 0.000003468 43 1 0.000000776 -0.000003585 -0.000002128 44 1 -0.000000391 0.000001148 0.000005861 45 1 0.000000554 -0.000002468 -0.000002107 46 1 -0.000000317 0.000001711 -0.000000763 47 1 0.000000312 -0.000001269 -0.000001800 48 1 -0.000000564 0.000002935 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005861 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000010 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 22 66 DE= -2.73D-12 DEPred=-1.01D-11 R= 2.69D-01 Trust test= 2.69D-01 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00074 0.00168 0.00256 0.00365 0.00502 Eigenvalues --- 0.00568 0.00989 0.01251 0.01489 0.01525 Eigenvalues --- 0.01807 0.01908 0.01966 0.02073 0.02074 Eigenvalues --- 0.02136 0.02146 0.02166 0.02175 0.02187 Eigenvalues --- 0.02192 0.02207 0.02212 0.02236 0.02242 Eigenvalues --- 0.02250 0.02269 0.02277 0.02300 0.02481 Eigenvalues --- 0.02519 0.02538 0.02929 0.03884 0.04248 Eigenvalues --- 0.04848 0.04964 0.05518 0.05615 0.05695 Eigenvalues --- 0.05872 0.05944 0.06554 0.06764 0.07011 Eigenvalues --- 0.07313 0.08208 0.08623 0.09388 0.12333 Eigenvalues --- 0.14448 0.15059 0.15864 0.15972 0.15980 Eigenvalues --- 0.16002 0.16003 0.16009 0.16010 0.16019 Eigenvalues --- 0.16048 0.16081 0.16134 0.16959 0.17419 Eigenvalues --- 0.17887 0.18836 0.20255 0.21992 0.22228 Eigenvalues --- 0.22714 0.22798 0.23422 0.23903 0.24217 Eigenvalues --- 0.24260 0.24645 0.24883 0.24976 0.25006 Eigenvalues --- 0.25183 0.25714 0.25883 0.26612 0.27403 Eigenvalues --- 0.27998 0.28754 0.29390 0.30320 0.31085 Eigenvalues --- 0.32525 0.32969 0.33976 0.34454 0.34515 Eigenvalues --- 0.34545 0.34631 0.34813 0.35086 0.35397 Eigenvalues --- 0.35412 0.35432 0.35474 0.35504 0.35551 Eigenvalues --- 0.35577 0.35654 0.35730 0.36002 0.36046 Eigenvalues --- 0.36414 0.41255 0.42040 0.42453 0.42723 Eigenvalues --- 0.42975 0.44362 0.45335 0.45623 0.46440 Eigenvalues --- 0.46775 0.47232 0.47595 0.47669 0.47960 Eigenvalues --- 0.48963 0.49281 0.49577 0.50235 0.52616 Eigenvalues --- 0.53472 0.54430 0.56422 0.57295 0.61687 Eigenvalues --- 0.64579 0.67164 1.26446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.67284962D-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: 0.80118 0.19882 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 3.30210 0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 -0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 -0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 -0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 -0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 -0.00000 0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 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0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 0.00000 -0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 0.00000 2.25386 A60 2.06904 0.00000 -0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 0.00000 2.12532 A64 2.08489 -0.00000 -0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 0.00000 -0.00000 0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 -0.00000 0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 0.00000 2.10128 A71 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.675886D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702339 2.570467 2 9 0 -3.564997 -1.114176 1.737625 3 9 0 -6.999097 -1.095561 -1.435149 4 8 0 -0.862145 0.280414 -1.255496 5 7 0 -2.126950 2.034444 0.725083 6 7 0 1.548480 -1.023541 0.234882 7 7 0 -1.823593 2.734436 -0.388031 8 7 0 -3.505507 3.733553 0.729333 9 7 0 8.645256 0.941867 -1.674428 10 6 0 -1.552605 -0.212117 -0.136555 11 6 0 -0.885704 -1.564379 0.263639 12 6 0 -1.427511 0.802197 1.023173 13 6 0 -3.028601 -0.454409 -0.474304 14 6 0 -0.803191 -2.516044 -0.930994 15 6 0 0.477801 -1.384747 0.873807 16 6 0 -3.962325 -0.889772 0.466348 17 6 0 -3.505768 -0.248693 -1.770253 18 6 0 2.649115 -0.969160 1.059424 19 6 0 -5.297604 -1.112383 0.175622 20 6 0 -4.837412 -0.458847 -2.113370 21 6 0 -3.131515 2.640537 1.374642 22 6 0 2.401409 -1.305540 2.367207 23 6 0 -5.712467 -0.887612 -1.128198 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680141 3.741452 -0.342063 26 6 0 5.121809 -0.587489 1.254837 27 6 0 4.012597 -0.151064 -0.844333 28 6 0 6.331136 -0.200170 0.703342 29 6 0 5.217105 0.237903 -1.407376 30 6 0 6.385650 0.216266 -0.634574 31 6 0 7.631339 0.616209 -1.208083 32 1 0 -1.529124 -2.009811 1.028749 33 1 0 -0.369369 1.031722 1.173164 34 1 0 -1.842809 0.403436 1.948686 35 1 0 -0.146162 -2.103342 -1.697951 36 1 0 -1.793759 -2.677180 -1.363976 37 1 0 -0.405023 -3.482869 -0.612490 38 1 0 -1.058666 1.234930 -1.317598 39 1 0 -2.798056 0.078648 -2.523533 40 1 0 -5.985817 -1.448925 0.941726 41 1 0 -5.195622 -0.296150 -3.123575 42 1 0 -3.545607 2.261294 2.298612 43 1 0 3.084231 -1.338176 3.204185 44 1 0 -2.700298 4.504346 -1.108275 45 1 0 5.100810 -0.913989 2.289283 46 1 0 3.102730 -0.136493 -1.433705 47 1 0 7.236258 -0.220286 1.300822 48 1 0 5.259456 0.559832 -2.442497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063947 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119718 4.806282 7 N 5.921067 4.728923 6.523125 2.774725 1.349457 8 N 7.144556 4.951835 6.341174 4.780280 2.188015 9 N 9.346242 12.843664 15.778280 9.539586 11.090166 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661510 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966286 4.387396 5.651922 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649722 21 C 5.945895 3.797042 6.067251 4.199744 1.341055 22 C 1.710911 6.002583 10.142559 5.127379 5.861578 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124446 5.184324 6.609313 25 C 7.062638 5.355856 6.576086 4.014755 2.087750 26 C 4.699993 8.716140 12.426203 6.546964 7.726557 27 C 4.971360 8.063128 11.067906 4.911043 6.703249 28 C 6.074220 9.991927 13.530336 7.470696 8.748325 29 C 6.288586 9.425734 12.288795 6.081295 7.855576 30 C 6.761532 10.315657 13.472685 7.274626 8.810152 31 C 8.186046 11.705955 14.731984 8.500251 10.048518 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267973 3.890441 7.435181 2.589533 2.072515 34 H 3.397281 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946723 6.931623 2.527982 5.188052 36 H 4.785276 3.898743 5.440784 3.102747 5.164744 37 H 3.825529 4.595562 7.061007 3.845090 5.932527 38 H 5.197542 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850910 3.421824 6.093934 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171100 6.684080 44 H 7.997370 6.357251 7.067211 4.608914 3.128953 45 H 4.430974 8.685656 12.661441 7.039097 7.961186 46 H 4.901272 7.447938 10.147251 3.990714 6.059941 47 H 6.773856 10.846978 14.522292 8.507032 9.648054 48 H 7.112382 9.906901 12.410769 6.241878 8.171109 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958247 2.252903 0.000000 9 N 7.607399 10.698828 12.696953 0.000000 10 C 3.226934 2.969654 4.486858 10.377528 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428672 1.545785 13 C 4.666533 3.410018 4.383516 11.818156 1.533410 14 C 3.019468 5.376204 7.008328 10.088755 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517286 4.294068 4.653276 12.918549 2.574774 17 C 5.492393 3.693143 4.701725 12.209586 2.546597 18 C 1.376308 5.984720 7.752667 6.861463 4.433727 19 C 6.846917 5.213873 5.196278 14.214287 3.864318 20 C 6.827356 4.717728 5.237476 13.562338 3.841697 21 C 6.052014 2.196928 1.323246 12.283104 3.593648 22 C 2.313833 6.462459 7.935159 7.769895 4.806103 23 C 7.389034 5.365670 5.447592 14.484115 4.329446 24 C 2.452421 6.704199 8.605409 5.392099 5.544178 25 C 6.396816 1.322826 1.352472 11.742124 4.116343 26 C 3.741541 7.872281 9.663237 4.830549 6.828227 27 C 2.828037 6.526518 8.607471 4.831675 5.610361 28 C 4.875571 8.735137 10.594074 3.509015 7.928363 29 C 4.212726 7.539441 9.636859 3.509857 6.902643 30 C 5.068657 8.590322 10.586148 2.591064 7.965389 31 C 6.463134 9.723945 11.726071 1.162565 9.283271 32 H 3.327852 4.960026 6.081280 10.933324 2.142472 33 H 2.963549 2.729713 4.163201 9.454116 2.159293 34 H 4.058846 3.300632 3.916767 11.109292 2.193480 35 H 2.788123 5.285240 7.158649 9.303917 2.827150 36 H 4.057269 5.498995 6.957695 11.052914 2.764282 37 H 3.253077 6.381034 7.968076 10.129834 3.498754 38 H 3.782605 1.922947 4.052169 9.714902 1.932041 39 H 5.264603 3.544454 4.943679 11.507194 2.708017 40 H 7.579328 6.049204 5.749359 15.054183 4.727129 41 H 7.569098 5.295113 5.825795 13.971493 4.711786 42 H 6.403034 3.226026 2.152159 12.889650 4.002481 43 H 3.357720 7.319626 8.675943 7.741089 5.824843 44 H 7.100262 2.102367 2.149252 11.905183 4.950400 45 H 4.105071 8.272023 9.904634 5.631900 7.116547 46 H 2.446780 5.796924 7.957687 5.651584 4.833266 47 H 5.842282 9.677991 11.460583 3.491130 8.905629 48 H 4.842187 7.688908 9.846704 3.492782 7.233080 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568917 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166604 6.699141 8.332876 6.603242 4.727327 27 C 5.217127 5.830186 7.057437 5.365860 4.119316 28 C 7.357798 7.829665 9.436958 7.676780 5.974430 29 C 6.579118 7.097670 8.327160 6.637404 5.504343 30 C 7.539898 8.008553 9.439471 7.696285 6.304057 31 C 8.914087 9.331445 10.738667 9.001615 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449204 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353313 6.867846 8.598602 6.913320 4.857715 46 H 4.563709 5.238366 6.214076 4.601217 3.711200 47 H 8.297505 8.728313 10.419847 8.653568 6.871321 48 H 7.042616 7.535592 8.578715 6.964290 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286966 6.822387 4.495998 4.968148 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792711 1.469597 9.263347 9.160905 25 C 4.872963 4.317713 7.249483 5.538847 5.043200 26 C 9.123299 9.148828 2.509596 10.488298 10.514155 27 C 8.115600 7.575796 2.480454 9.415110 8.945829 28 C 10.319257 10.143260 3.778283 11.676396 11.521166 29 C 9.436335 8.743968 3.759877 10.718594 10.103327 30 C 10.464986 9.967251 4.270428 11.786439 11.340182 31 C 11.810366 11.184777 5.698907 13.117173 12.547711 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623219 5.466240 5.743389 34 H 2.891723 4.125678 4.780397 4.168582 5.119715 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353743 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780929 7.095493 4.354110 5.341677 43 H 7.573029 8.328271 2.219346 8.915062 9.581339 44 H 5.759224 4.866043 7.954522 6.319971 5.496431 45 H 9.244679 9.539163 2.743429 10.612913 10.879282 46 H 7.354769 6.618013 2.667357 8.608595 7.975695 47 H 11.249569 11.172441 4.654134 12.615847 12.549388 48 H 9.777728 8.828067 4.627650 11.004652 10.153461 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818876 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589387 7.946449 0.000000 26 C 8.862949 3.025482 11.097318 1.402697 9.064229 27 C 7.984687 3.773954 9.757047 1.402233 7.758653 28 C 9.902628 4.408293 12.201455 2.424119 9.891025 29 C 9.122047 4.955586 10.990918 2.424830 8.704955 30 C 10.024493 5.215434 12.158398 2.801036 9.731447 31 C 11.251996 6.620271 13.428515 4.229534 10.809429 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650514 3.870171 34 H 2.644789 4.594469 5.109626 6.045815 4.134127 35 H 6.391992 4.863345 5.725939 4.887792 6.513149 36 H 6.129252 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636315 5.930453 5.351453 7.578925 38 H 3.677036 5.657199 5.118488 5.617437 3.140621 39 H 4.676563 7.271159 3.372597 7.414520 4.264839 40 H 5.005812 8.508708 2.162030 9.979218 6.286145 41 H 5.754878 9.427748 2.144408 9.833104 5.510597 42 H 1.081211 6.934985 5.133607 8.207319 3.148501 43 H 7.603479 1.080668 9.816030 2.946978 8.462061 44 H 3.134424 8.477097 6.176307 8.510967 1.081432 45 H 9.013456 2.728763 11.340495 2.164408 9.441414 46 H 7.380008 4.038002 8.852413 2.146097 7.047818 47 H 10.755486 5.068601 13.191472 3.407417 10.804138 48 H 9.450306 5.897567 11.144755 3.408387 8.807481 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725518 4.966981 6.828987 6.204678 7.040111 34 H 7.068894 6.511084 8.290272 7.818756 8.626459 35 H 6.226419 4.672830 7.165450 5.859223 7.012554 36 H 7.684405 6.353351 8.742042 7.592879 8.706709 37 H 6.512757 5.538054 7.608112 6.788542 7.732872 38 H 6.938077 5.278511 7.794414 6.355111 7.544670 39 H 8.800232 7.018367 9.686723 8.094070 9.376969 40 H 11.145379 10.239274 12.382389 11.570182 12.582160 41 H 11.211813 9.487218 12.145809 10.566714 11.856793 42 H 9.183090 8.533700 10.303095 9.726951 10.555358 43 H 2.918083 4.319907 4.253430 5.319743 5.296387 44 H 9.627900 8.173462 10.343174 8.998737 10.058155 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357890 3.258344 0.000000 34 H 9.988491 2.601623 1.779663 0.000000 35 H 8.253814 3.058795 4.256965 4.739253 0.000000 36 H 9.985148 2.498109 4.714013 4.523973 1.776346 37 H 9.041033 2.475312 4.855035 4.871368 1.774353 38 H 8.712692 4.031751 2.592358 3.460473 3.481579 39 H 10.525762 4.311677 4.524648 4.584619 3.532026 40 H 13.939634 4.492691 6.144238 4.648626 6.441873 41 H 13.001247 5.798417 6.596812 6.120344 5.549360 42 H 11.829089 4.890920 3.587056 2.544328 6.824866 43 H 6.630529 5.144576 4.654977 5.374497 5.920461 44 H 11.039488 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837090 5.912222 7.075695 6.696515 46 H 4.596277 5.570195 4.496217 6.015850 3.807049 47 H 2.674027 8.950326 7.709045 9.123498 8.187714 48 H 2.674470 8.045957 6.706665 8.351594 6.071865 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154009 4.697136 2.411793 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345639 4.643435 43 H 6.815850 5.598358 6.650639 8.331593 9.348623 44 H 7.243032 8.325244 3.664404 4.647507 7.102012 45 H 7.999389 6.733025 7.454300 9.302720 11.181027 46 H 5.516843 4.917007 4.383093 6.004438 9.485085 47 H 9.730297 8.526100 8.819271 10.742556 13.283891 48 H 7.835132 7.195740 6.452892 8.072273 11.914035 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472933 7.598093 0.000000 44 H 5.773459 4.165658 9.284027 0.000000 45 H 11.648917 9.211028 2.254677 10.087569 0.000000 46 H 8.470171 7.992494 4.791076 7.437636 4.296215 47 H 13.195934 11.108665 4.702317 11.263261 2.453246 48 H 10.512146 10.144073 6.341850 8.983152 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498327065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2846 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2428 771. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002948 -0.000002007 2 9 0.000000424 -0.000002113 -0.000000402 3 9 -0.000000323 0.000001387 0.000000426 4 8 -0.000000268 0.000001350 0.000000611 5 7 -0.000000084 -0.000001002 0.000003223 6 7 0.000000062 -0.000000244 -0.000001396 7 7 -0.000000016 0.000000322 0.000003455 8 7 0.000000190 -0.000001177 0.000005209 9 7 -0.000000475 0.000002159 -0.000000758 10 6 -0.000000070 0.000000040 0.000000211 11 6 0.000000092 -0.000000345 -0.000001478 12 6 0.000000243 -0.000001291 0.000001314 13 6 -0.000000146 0.000000406 0.000000319 14 6 -0.000000128 0.000001022 -0.000002590 15 6 0.000000302 -0.000000994 -0.000001624 16 6 0.000000133 -0.000000671 -0.000000071 17 6 -0.000000320 0.000001877 0.000000684 18 6 0.000000228 -0.000001144 -0.000001675 19 6 0.000000155 -0.000000383 0.000000066 20 6 -0.000000483 0.000002240 0.000000626 21 6 0.000000217 -0.000001545 0.000003723 22 6 0.000000594 -0.000002663 -0.000001905 23 6 -0.000000232 0.000001064 0.000000456 24 6 0.000000176 -0.000000456 -0.000001432 25 6 -0.000000421 0.000000492 0.000005049 26 6 0.000000273 -0.000001312 -0.000001745 27 6 -0.000000212 0.000001070 -0.000000960 28 6 0.000000147 -0.000000678 -0.000001437 29 6 -0.000000439 0.000001768 -0.000000880 30 6 -0.000000245 0.000000883 -0.000001065 31 6 -0.000000024 0.000001682 -0.000001054 32 1 0.000000312 -0.000001243 -0.000001857 33 1 0.000000252 -0.000001361 0.000001362 34 1 0.000000438 -0.000002291 0.000000960 35 1 -0.000000318 0.000001906 -0.000002267 36 1 -0.000000215 0.000001477 -0.000002550 37 1 -0.000000026 0.000000663 -0.000003788 38 1 -0.000000347 0.000001475 0.000001747 39 1 -0.000000571 0.000002770 0.000000803 40 1 0.000000259 -0.000001288 -0.000000210 41 1 -0.000000707 0.000003378 0.000000919 42 1 0.000000503 -0.000002748 0.000003414 43 1 0.000000780 -0.000003586 -0.000002122 44 1 -0.000000370 0.000001129 0.000005849 45 1 0.000000560 -0.000002483 -0.000002120 46 1 -0.000000314 0.000001726 -0.000000757 47 1 0.000000337 -0.000001279 -0.000001805 48 1 -0.000000554 0.000002960 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005849 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000039 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 21 22 67 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00064 0.00256 0.00267 0.00360 0.00517 Eigenvalues --- 0.00563 0.00991 0.01247 0.01487 0.01526 Eigenvalues --- 0.01806 0.01911 0.01969 0.02073 0.02074 Eigenvalues --- 0.02136 0.02145 0.02163 0.02176 0.02187 Eigenvalues --- 0.02193 0.02207 0.02212 0.02237 0.02245 Eigenvalues --- 0.02251 0.02269 0.02277 0.02299 0.02480 Eigenvalues --- 0.02518 0.02538 0.02929 0.03886 0.04320 Eigenvalues --- 0.04851 0.04961 0.05515 0.05613 0.05692 Eigenvalues --- 0.05859 0.05938 0.06556 0.06760 0.07005 Eigenvalues --- 0.07314 0.08213 0.08599 0.09381 0.12300 Eigenvalues --- 0.14271 0.14991 0.15868 0.15971 0.15982 Eigenvalues --- 0.16002 0.16003 0.16009 0.16012 0.16030 Eigenvalues --- 0.16048 0.16094 0.16141 0.16944 0.17419 Eigenvalues --- 0.17901 0.18837 0.20094 0.21893 0.22171 Eigenvalues --- 0.22634 0.22769 0.23404 0.23887 0.24141 Eigenvalues --- 0.24254 0.24657 0.24909 0.24988 0.25012 Eigenvalues --- 0.25191 0.25715 0.25877 0.26596 0.27354 Eigenvalues --- 0.28016 0.28707 0.29401 0.30239 0.31088 Eigenvalues --- 0.32532 0.32957 0.33771 0.34452 0.34503 Eigenvalues --- 0.34545 0.34635 0.34802 0.35076 0.35387 Eigenvalues --- 0.35408 0.35433 0.35458 0.35479 0.35546 Eigenvalues --- 0.35585 0.35648 0.35712 0.36041 0.36060 Eigenvalues --- 0.36349 0.41110 0.41991 0.42451 0.42691 Eigenvalues --- 0.42989 0.44177 0.45345 0.45631 0.46430 Eigenvalues --- 0.46774 0.47180 0.47593 0.47668 0.47971 Eigenvalues --- 0.48945 0.49264 0.49494 0.50152 0.52553 Eigenvalues --- 0.53485 0.54380 0.56421 0.57293 0.61590 Eigenvalues --- 0.64558 0.67161 1.26390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.98592317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.43332929D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 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-0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.650332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702344 2.570474 2 9 0 -3.564992 -1.114153 1.737637 3 9 0 -6.999103 -1.095563 -1.435124 4 8 0 -0.862145 0.280390 -1.255509 5 7 0 -2.126937 2.034447 0.725053 6 7 0 1.548477 -1.023545 0.234888 7 7 0 -1.823581 2.734424 -0.388070 8 7 0 -3.505486 3.733563 0.729288 9 7 0 8.645244 0.941914 -1.674408 10 6 0 -1.552603 -0.212125 -0.136559 11 6 0 -0.885707 -1.564385 0.263648 12 6 0 -1.427502 0.802201 1.023156 13 6 0 -3.028601 -0.454416 -0.474302 14 6 0 -0.803197 -2.516062 -0.930976 15 6 0 0.477799 -1.384752 0.873814 16 6 0 -3.962324 -0.889764 0.466360 17 6 0 -3.505772 -0.248714 -1.770252 18 6 0 2.649113 -0.969167 1.059428 19 6 0 -5.297605 -1.112372 0.175641 20 6 0 -4.837418 -0.458867 -2.113361 21 6 0 -3.131497 2.640553 1.374610 22 6 0 2.401409 -1.305547 2.367212 23 6 0 -5.712472 -0.887616 -1.128180 24 6 0 3.944249 -0.567407 0.492925 25 6 0 -2.680124 3.741445 -0.342112 26 6 0 5.121822 -0.587584 1.254813 27 6 0 4.012575 -0.150962 -0.844297 28 6 0 6.331147 -0.200252 0.703322 29 6 0 5.217080 0.238018 -1.407336 30 6 0 6.385641 0.216289 -0.634561 31 6 0 7.631328 0.616246 -1.208067 32 1 0 -1.529128 -2.009809 1.028762 33 1 0 -0.369359 1.031724 1.173141 34 1 0 -1.842799 0.403453 1.948675 35 1 0 -0.146169 -2.103369 -1.697939 36 1 0 -1.793766 -2.677201 -1.363955 37 1 0 -0.405030 -3.482885 -0.612464 38 1 0 -1.058661 1.234906 -1.317620 39 1 0 -2.798061 0.078614 -2.523538 40 1 0 -5.985816 -1.448902 0.941752 41 1 0 -5.195631 -0.296181 -3.123567 42 1 0 -3.545587 2.261324 2.298585 43 1 0 3.084232 -1.338176 3.204189 44 1 0 -2.700282 4.504330 -1.108333 45 1 0 5.100837 -0.914174 2.289231 46 1 0 3.102694 -0.136320 -1.433648 47 1 0 7.236282 -0.220443 1.300780 48 1 0 5.259416 0.560029 -2.442433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743883 4.675455 0.000000 4 O 4.600773 4.267207 6.291881 0.000000 5 N 5.063960 3.606523 6.180723 2.932412 0.000000 6 N 2.560063 5.330481 8.709492 3.119716 4.806271 7 N 5.921080 4.728921 6.523124 2.774724 1.349458 8 N 7.144569 4.951834 6.341175 4.780280 2.188015 9 N 9.346241 12.843649 15.778281 9.539577 11.090127 10 C 3.853433 2.894128 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661522 2.958337 6.378667 2.405043 1.447931 13 C 5.010273 2.369734 4.135110 2.417387 2.906182 14 C 3.915799 4.088320 6.376616 2.815837 5.020145 15 C 1.747397 4.142894 7.830638 3.016979 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462163 17 C 6.250054 3.613554 3.610101 2.744754 3.652473 18 C 2.535535 6.252687 9.966286 4.387398 5.651917 19 C 6.530854 2.332763 2.343063 4.864286 4.500829 20 C 7.395903 4.108364 2.353353 4.133426 4.649723 21 C 5.945907 3.797041 6.067252 4.199744 1.341055 22 C 1.710911 6.002578 10.142558 5.127386 5.861584 23 C 7.490145 3.588300 1.338984 4.990603 4.982869 24 C 3.976184 7.631313 11.124445 5.184323 6.609299 25 C 7.062651 5.355854 6.576085 4.014754 2.087749 26 C 4.699992 8.716142 12.426208 6.546981 7.726591 27 C 4.971359 8.063103 11.067899 4.911013 6.703169 28 C 6.074219 9.991926 13.530340 7.470708 8.748345 29 C 6.288585 9.425710 12.288789 6.081268 7.855497 30 C 6.761530 10.315644 13.472685 7.274619 8.810121 31 C 8.186045 11.705941 14.731985 8.500243 10.048482 32 H 2.768400 2.334405 6.068543 3.302691 4.099466 33 H 3.267989 3.890439 7.435181 2.589533 2.072515 34 H 3.397290 2.305128 6.347017 3.353151 2.058671 35 H 4.379792 4.946725 6.931627 2.527978 5.188050 36 H 4.785271 3.898748 5.440789 3.102745 5.164745 37 H 3.825520 4.595566 7.061011 3.845087 5.932527 38 H 5.197552 4.597213 6.382300 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323012 3.850849 40 H 6.934182 2.570190 2.607899 5.836986 5.203040 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850921 3.421825 6.093936 4.874069 2.130738 43 H 2.446363 6.812719 11.102060 6.171106 6.684085 44 H 7.997384 6.357249 7.067210 4.608913 3.128953 45 H 4.430973 8.685669 12.661448 7.039127 7.961265 46 H 4.901270 7.447903 10.147239 3.990655 6.059808 47 H 6.773855 10.846985 14.522300 8.507053 9.648101 48 H 7.112380 9.906869 12.410759 6.241834 8.170991 6 7 8 9 10 6 N 0.000000 7 N 5.087355 0.000000 8 N 6.958236 2.252902 0.000000 9 N 7.607400 10.698787 12.696900 0.000000 10 C 3.226929 2.969654 4.486859 10.377517 0.000000 11 C 2.493709 4.447933 5.928602 10.043735 1.559975 12 C 3.579269 2.425268 3.605171 10.428642 1.545784 13 C 4.666530 3.410017 4.383517 11.818149 1.533410 14 C 3.019473 5.376201 7.008328 10.088772 2.549673 15 C 1.298094 4.884293 6.487264 8.866452 2.553124 16 C 5.517282 4.294067 4.653276 12.918540 2.574773 17 C 5.492393 3.693143 4.701726 12.209585 2.546597 18 C 1.376308 5.984717 7.752661 6.861463 4.433725 19 C 6.846914 5.213871 5.196278 14.214281 3.864318 20 C 6.827356 4.717728 5.237477 13.562339 3.841697 21 C 6.052002 2.196928 1.323246 12.283057 3.593649 22 C 2.313833 6.462468 7.935164 7.769893 4.806106 23 C 7.389033 5.365669 5.447593 14.484113 4.329446 24 C 2.452421 6.704186 8.605391 5.392099 5.544174 25 C 6.396806 1.322826 1.352472 11.742076 4.116343 26 C 3.741538 7.872321 9.663277 4.830549 6.828238 27 C 2.828041 6.526432 8.607377 4.831675 5.610333 28 C 4.875569 8.735162 10.594098 3.509015 7.928371 29 C 4.212729 7.539354 9.636760 3.509858 6.902616 30 C 5.068658 8.590291 10.586108 2.591065 7.965379 31 C 6.463135 9.723908 11.726024 1.162565 9.283261 32 H 3.327853 4.960027 6.081282 10.933327 2.142473 33 H 2.963535 2.729713 4.163200 9.454081 2.159293 34 H 4.058835 3.300632 3.916767 11.109262 2.193480 35 H 2.788129 5.285236 7.158646 9.303937 2.827148 36 H 4.057273 5.498994 6.957697 11.052932 2.764282 37 H 3.253083 6.381032 7.968077 10.129858 3.498754 38 H 3.782599 1.922946 4.052168 9.714881 1.932041 39 H 5.264605 3.544455 4.943680 11.507195 2.708018 40 H 7.579324 6.049202 5.749358 15.054175 4.727129 41 H 7.569099 5.295114 5.825797 13.971498 4.711786 42 H 6.403023 3.226026 2.152159 12.889603 4.002483 43 H 3.357720 7.319634 8.675947 7.741083 5.824846 44 H 7.100253 2.102367 2.149253 11.905133 4.950400 45 H 4.105064 8.272108 9.904730 5.631902 7.116572 46 H 2.446788 5.796775 7.957533 5.651585 4.833216 47 H 5.842279 9.678046 11.460643 3.491130 8.905645 48 H 4.842192 7.688774 9.846554 3.492782 7.233041 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901187 3.067794 0.000000 15 C 1.504566 2.904349 3.870114 2.485575 0.000000 16 C 3.156228 3.098078 1.395066 3.818046 4.486170 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444981 5.903706 4.274698 2.218507 19 C 4.435866 4.400178 2.450247 4.836801 5.823824 20 C 4.742190 4.801621 2.440974 4.680281 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429631 22 C 3.911152 4.572707 6.187377 4.755302 2.436552 23 C 5.068812 5.083767 2.796136 5.176070 6.524919 24 C 4.937105 5.568904 7.040521 5.325692 3.581816 25 C 5.633712 3.474503 4.212382 6.559422 6.142382 26 C 6.166600 6.699166 8.332885 6.603223 4.727324 27 C 5.217132 5.830123 7.057417 5.365899 4.119318 28 C 7.357795 7.829677 9.436964 7.676769 5.974428 29 C 6.579122 7.097610 8.327141 6.637440 5.504345 30 C 7.539899 8.008529 9.439464 7.696298 6.304057 31 C 8.914089 9.331417 10.738661 9.001631 7.714351 32 H 1.094437 2.813851 2.631894 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147567 2.578106 34 H 2.761835 1.089980 2.830704 4.230453 3.120605 35 H 2.164542 4.181927 3.539032 1.090978 2.742200 36 H 2.170719 4.235409 2.693896 1.093007 3.440646 37 H 2.163160 4.699220 4.009219 1.093039 2.718560 38 H 3.219682 2.408840 2.728674 3.779487 3.745091 39 H 3.758318 3.870536 2.129939 3.639791 4.941124 40 H 5.146287 5.084517 3.426270 5.612974 6.464290 41 H 5.626456 5.709689 3.426319 5.387838 7.025087 42 H 5.084485 2.870896 3.915536 6.385467 5.613509 43 H 4.945541 5.449208 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009885 7.274358 6.979283 45 H 6.353304 6.867904 8.598619 6.913277 4.857708 46 H 4.563719 5.238262 6.214042 4.601286 3.711205 47 H 8.297501 8.728346 10.419860 8.653544 6.871318 48 H 7.042623 7.535505 8.578687 6.964346 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638459 6.812397 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738760 4.286968 6.822380 4.495998 4.968150 22 C 6.654563 7.289053 1.372883 8.007192 8.555292 23 C 2.367610 2.385367 8.643401 1.386571 1.385686 24 C 7.913186 7.792711 1.469596 9.263343 9.160906 25 C 4.872962 4.317713 7.249479 5.538846 5.043200 26 C 9.123304 9.148838 2.509595 10.488302 10.514164 27 C 8.115580 7.575783 2.480454 9.415095 8.945820 28 C 10.319259 10.143268 3.778282 11.676398 11.521174 29 C 9.436317 8.743956 3.759877 10.718580 10.103319 30 C 10.464977 9.967250 4.270427 11.786433 11.340183 31 C 11.810357 11.184776 5.698907 13.117168 12.547712 32 H 2.737013 3.852668 4.305993 3.966689 4.819039 33 H 4.135342 4.487780 3.623212 5.466239 5.743389 34 H 2.891722 4.125678 4.780389 4.168580 5.119715 35 H 4.551930 3.838217 4.086942 5.570428 4.988465 36 H 3.353748 2.998932 5.341287 4.134723 3.840109 37 H 4.532381 4.627627 4.294391 5.493426 5.571664 38 H 4.015976 2.897302 4.925027 5.070324 4.216762 39 H 3.351529 1.084177 6.603575 3.866747 2.148513 40 H 2.152476 3.866009 8.649046 1.083426 3.410674 41 H 3.841999 2.165488 8.915737 3.400197 1.084112 42 H 3.668798 4.780932 7.095484 4.354112 5.341679 43 H 7.573027 8.328274 2.219346 8.915059 9.581340 44 H 5.759223 4.866043 7.954519 6.319970 5.496431 45 H 9.244692 9.539180 2.743426 10.612923 10.879294 46 H 7.354739 6.617988 2.667358 8.608572 7.975678 47 H 11.249578 11.172455 4.654133 12.615855 12.549400 48 H 9.777702 8.828047 4.627650 11.004632 10.153448 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037198 8.844631 0.000000 24 C 7.818859 2.537352 9.797080 0.000000 25 C 2.088739 7.657320 5.589386 7.946434 0.000000 26 C 8.862984 3.025483 11.097324 1.402697 9.064272 27 C 7.984601 3.773951 9.757037 1.402233 7.758559 28 C 9.902648 4.408293 12.201460 2.424119 9.891053 29 C 9.121959 4.955583 10.990909 2.424829 8.704857 30 C 10.024457 5.215432 12.158396 2.801035 9.731411 31 C 11.251953 6.620269 13.428514 4.229534 10.809385 32 H 4.930827 4.211479 4.838603 5.685552 6.023372 33 H 3.202862 3.816516 6.126076 4.650497 3.870170 34 H 2.644789 4.594470 5.109625 6.045800 4.134127 35 H 6.391990 4.863345 5.725942 4.887799 6.513145 36 H 6.129255 5.779493 4.314448 6.389370 6.559635 37 H 6.991321 4.636310 5.930457 5.351460 7.578924 38 H 3.677036 5.657206 5.118490 5.617430 3.140620 39 H 4.676565 7.271164 3.372597 7.414522 4.264840 40 H 5.005811 8.508703 2.162030 9.979212 6.286143 41 H 5.754880 9.427751 2.144409 9.833106 5.510598 42 H 1.081211 6.934987 5.133608 8.207300 3.148502 43 H 7.603482 1.080668 9.816029 2.946976 8.462069 44 H 3.134424 8.477106 6.176306 8.510954 1.081432 45 H 9.013542 2.728766 11.340504 2.164407 9.441510 46 H 7.379870 4.037998 8.852395 2.146098 7.047660 47 H 10.755537 5.068601 13.191481 3.407417 10.804201 48 H 9.450175 5.897564 11.144741 3.408387 8.807330 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717031 2.451642 2.451808 1.428500 32 H 6.805069 6.137925 8.072443 7.516556 8.388428 33 H 5.725548 4.966905 6.829002 6.204605 7.040081 34 H 7.068914 6.511026 8.290281 7.818700 8.626434 35 H 6.226402 4.672873 7.165440 5.859265 7.012569 36 H 7.684387 6.353386 8.742032 7.592914 8.706722 37 H 6.512725 5.538112 7.608091 6.788598 7.732890 38 H 6.938102 5.278456 7.794431 6.355058 7.544653 39 H 8.800245 7.018356 9.686735 8.094060 9.376970 40 H 11.145380 10.239259 12.382389 11.570168 12.582153 41 H 11.211822 9.487213 12.145818 10.566710 11.856797 42 H 9.183122 8.533618 10.303111 9.726868 10.555321 43 H 2.918086 4.319900 4.253430 5.319736 5.296383 44 H 9.627947 8.173365 10.343205 8.998635 10.058118 45 H 1.084952 3.403792 2.130365 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148060 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788439 0.000000 33 H 8.357857 3.258348 0.000000 34 H 9.988463 2.601627 1.779663 0.000000 35 H 8.253832 3.058795 4.256962 4.739251 0.000000 36 H 9.985164 2.498108 4.714013 4.523976 1.776346 37 H 9.041055 2.475313 4.855034 4.871369 1.774353 38 H 8.712672 4.031752 2.592357 3.460472 3.481576 39 H 10.525763 4.311674 4.524649 4.584619 3.532025 40 H 13.939626 4.492689 6.144236 4.648624 6.441876 41 H 13.001252 5.798413 6.596812 6.120344 5.549361 42 H 11.829046 4.890924 3.587056 2.544329 6.824866 43 H 6.630525 5.144576 4.654984 5.374497 5.920462 44 H 11.039443 6.955054 4.764170 5.186305 7.108643 45 H 4.580029 6.837078 5.912293 7.075747 6.696475 46 H 4.596278 5.570206 4.496091 6.015760 3.807130 47 H 2.674027 8.950320 7.709084 9.123525 8.187692 48 H 2.674470 8.045967 6.706562 8.351515 6.071928 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814772 0.000000 39 H 3.154007 4.697135 2.411797 0.000000 40 H 4.939462 6.139857 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766570 2.499769 4.298834 42 H 6.393130 7.164722 4.507247 5.345642 4.643435 43 H 6.815849 5.598354 6.650645 8.331598 9.348618 44 H 7.243031 8.325242 3.664403 4.647507 7.102010 45 H 7.999349 6.732955 7.454350 9.302740 11.181033 46 H 5.516906 4.917110 4.382990 6.004413 9.485063 47 H 9.730274 8.526059 8.819305 10.742573 13.283895 48 H 7.835186 7.195824 6.452810 8.072253 11.914015 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472936 7.598094 0.000000 44 H 5.773459 4.165658 9.284036 0.000000 45 H 11.648929 9.211109 2.254689 10.087669 0.000000 46 H 8.470158 7.992366 4.791069 7.437472 4.296215 47 H 13.195947 11.108712 4.702320 11.263330 2.453248 48 H 10.512138 10.143951 6.341841 8.982991 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1504617010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1344 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3235 498. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003076 -0.000001929 2 9 0.000000424 -0.000002179 -0.000000221 3 9 -0.000000023 0.000001411 0.000000526 4 8 -0.000000349 0.000001391 0.000000612 5 7 0.000000695 -0.000001154 0.000002453 6 7 0.000000219 -0.000000194 -0.000001554 7 7 -0.000000527 0.000000360 0.000003876 8 7 -0.000000310 -0.000000579 0.000005018 9 7 -0.000000235 0.000002241 -0.000000909 10 6 0.000000124 0.000000294 0.000000140 11 6 0.000000090 -0.000000478 -0.000001403 12 6 0.000000147 -0.000001101 0.000001560 13 6 0.000000057 0.000000473 0.000000134 14 6 -0.000000052 0.000000923 -0.000002662 15 6 0.000000176 -0.000000954 -0.000001555 16 6 -0.000000076 -0.000000708 0.000000046 17 6 -0.000000595 0.000001856 0.000000418 18 6 0.000000228 -0.000001271 -0.000001585 19 6 0.000000189 -0.000000434 0.000000187 20 6 -0.000000341 0.000002256 0.000000812 21 6 0.000000195 -0.000001709 0.000003897 22 6 0.000000543 -0.000002530 -0.000001978 23 6 -0.000000513 0.000001117 0.000000032 24 6 0.000000096 -0.000000415 -0.000001416 25 6 0.000000095 0.000000110 0.000005069 26 6 0.000000342 -0.000001303 -0.000001647 27 6 -0.000000151 0.000001090 -0.000001162 28 6 0.000000281 -0.000000585 -0.000001524 29 6 -0.000000303 0.000001719 -0.000000797 30 6 -0.000000062 0.000000987 -0.000001259 31 6 -0.000000698 0.000001418 -0.000000653 32 1 0.000000295 -0.000001175 -0.000001850 33 1 0.000000212 -0.000001458 0.000001340 34 1 0.000000456 -0.000002342 0.000000974 35 1 -0.000000296 0.000001933 -0.000002285 36 1 -0.000000200 0.000001508 -0.000002517 37 1 -0.000000055 0.000000688 -0.000003759 38 1 -0.000000398 0.000001367 0.000001751 39 1 -0.000000539 0.000002778 0.000000876 40 1 0.000000217 -0.000001308 -0.000000191 41 1 -0.000000708 0.000003365 0.000000972 42 1 0.000000406 -0.000002821 0.000003591 43 1 0.000000749 -0.000003575 -0.000002154 44 1 -0.000000411 0.000001178 0.000005870 45 1 0.000000564 -0.000002450 -0.000002150 46 1 -0.000000304 0.000001683 -0.000000726 47 1 0.000000282 -0.000001263 -0.000001813 48 1 -0.000000579 0.000002916 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000001602 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 0.000000079 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 21 22 68 DE= -2.14D-11 DEPred=-1.65D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00084 0.00139 0.00261 0.00368 0.00502 Eigenvalues --- 0.00573 0.00989 0.01251 0.01490 0.01527 Eigenvalues --- 0.01809 0.01909 0.01965 0.02073 0.02074 Eigenvalues --- 0.02136 0.02145 0.02167 0.02175 0.02188 Eigenvalues --- 0.02192 0.02207 0.02212 0.02237 0.02242 Eigenvalues --- 0.02251 0.02270 0.02277 0.02301 0.02482 Eigenvalues --- 0.02519 0.02537 0.02931 0.03889 0.04346 Eigenvalues --- 0.04850 0.04966 0.05522 0.05618 0.05697 Eigenvalues --- 0.05876 0.05936 0.06560 0.06766 0.07015 Eigenvalues --- 0.07349 0.08206 0.08651 0.09386 0.12358 Eigenvalues --- 0.14570 0.15174 0.15779 0.15965 0.15979 Eigenvalues --- 0.16002 0.16003 0.16009 0.16010 0.16016 Eigenvalues --- 0.16051 0.16091 0.16134 0.16984 0.17441 Eigenvalues --- 0.17906 0.18826 0.20264 0.22018 0.22242 Eigenvalues --- 0.22735 0.22865 0.23424 0.23913 0.24221 Eigenvalues --- 0.24307 0.24663 0.24846 0.24984 0.25005 Eigenvalues --- 0.25185 0.25731 0.25872 0.26606 0.27458 Eigenvalues --- 0.28025 0.28842 0.29393 0.30405 0.31122 Eigenvalues --- 0.32533 0.32999 0.34157 0.34457 0.34523 Eigenvalues --- 0.34547 0.34623 0.34826 0.35076 0.35367 Eigenvalues --- 0.35404 0.35434 0.35444 0.35503 0.35549 Eigenvalues --- 0.35571 0.35667 0.35733 0.35934 0.36049 Eigenvalues --- 0.36428 0.41337 0.42194 0.42457 0.42862 Eigenvalues --- 0.42978 0.44385 0.45319 0.45628 0.46428 Eigenvalues --- 0.46770 0.47268 0.47608 0.47667 0.47907 Eigenvalues --- 0.48930 0.49303 0.49779 0.50276 0.52861 Eigenvalues --- 0.53558 0.54483 0.56429 0.57373 0.61803 Eigenvalues --- 0.64489 0.67154 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.14229578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42736 0.57264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 0.00000 2.49978 R13 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3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D101 -3.13731 -0.00000 -0.00000 0.00000 -0.00000 -3.13731 D102 0.01069 -0.00000 -0.00001 -0.00000 -0.00001 0.01068 D103 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00381 D104 -3.13138 0.00000 -0.00001 -0.00000 -0.00001 -3.13138 D105 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D112 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-2.159242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702356 2.570466 2 9 0 -3.564994 -1.114160 1.737632 3 9 0 -6.999102 -1.095556 -1.435132 4 8 0 -0.862145 0.280398 -1.255506 5 7 0 -2.126937 2.034444 0.725066 6 7 0 1.548477 -1.023544 0.234884 7 7 0 -1.823583 2.734427 -0.388054 8 7 0 -3.505485 3.733561 0.729313 9 7 0 8.645245 0.941905 -1.674413 10 6 0 -1.552603 -0.212124 -0.136559 11 6 0 -0.885707 -1.564385 0.263641 12 6 0 -1.427502 0.802197 1.023162 13 6 0 -3.028602 -0.454413 -0.474303 14 6 0 -0.803196 -2.516057 -0.930987 15 6 0 0.477799 -1.384755 0.873809 16 6 0 -3.962325 -0.889765 0.466355 17 6 0 -3.505771 -0.248705 -1.770252 18 6 0 2.649113 -0.969168 1.059425 19 6 0 -5.297605 -1.112372 0.175635 20 6 0 -4.837417 -0.458856 -2.113364 21 6 0 -3.131495 2.640547 1.374628 22 6 0 2.401408 -1.305555 2.367207 23 6 0 -5.712471 -0.887610 -1.128186 24 6 0 3.944249 -0.567407 0.492923 25 6 0 -2.680125 3.741449 -0.342088 26 6 0 5.121812 -0.587527 1.254829 27 6 0 4.012585 -0.151019 -0.844316 28 6 0 6.331137 -0.200198 0.703337 29 6 0 5.217091 0.237958 -1.407356 30 6 0 6.385642 0.216285 -0.634565 31 6 0 7.631330 0.616238 -1.208071 32 1 0 -1.529128 -2.009812 1.028753 33 1 0 -0.369358 1.031718 1.173148 34 1 0 -1.842798 0.403443 1.948679 35 1 0 -0.146165 -2.103361 -1.697946 36 1 0 -1.793765 -2.677191 -1.363970 37 1 0 -0.405032 -3.482882 -0.612479 38 1 0 -1.058664 1.234914 -1.317614 39 1 0 -2.798060 0.078627 -2.523537 40 1 0 -5.985817 -1.448906 0.941743 41 1 0 -5.195629 -0.296165 -3.123569 42 1 0 -3.545584 2.261314 2.298602 43 1 0 3.084231 -1.338192 3.204184 44 1 0 -2.700283 4.504337 -1.108306 45 1 0 5.100819 -0.914066 2.289263 46 1 0 3.102712 -0.136420 -1.433680 47 1 0 7.236264 -0.220343 1.300808 48 1 0 5.259435 0.559923 -2.442467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600774 4.267208 6.291880 0.000000 5 N 5.063958 3.606523 6.180724 2.932413 0.000000 6 N 2.560063 5.330483 8.709492 3.119716 4.806271 7 N 5.921080 4.728920 6.523124 2.774725 1.349458 8 N 7.144567 4.951833 6.341179 4.780281 2.188015 9 N 9.346242 12.843652 15.778279 9.539578 11.090133 10 C 3.853433 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661521 2.958338 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915799 4.088322 6.376616 2.815838 5.020146 15 C 1.747397 4.142896 7.830638 3.016980 4.300895 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252689 9.966285 4.387397 5.651914 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649725 21 C 5.945905 3.797041 6.067256 4.199745 1.341055 22 C 1.710911 6.002579 10.142558 5.127385 5.861581 23 C 7.490145 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631315 11.124445 5.184323 6.609298 25 C 7.062651 5.355854 6.576087 4.014755 2.087750 26 C 4.699993 8.716137 12.426204 6.546970 7.726561 27 C 4.971360 8.063114 11.067903 4.911028 6.703204 28 C 6.074220 9.991922 13.530336 7.470699 8.748321 29 C 6.288586 9.425720 12.288792 6.081280 7.855529 30 C 6.761531 10.315646 13.472684 7.274620 8.810125 31 C 8.186046 11.705944 14.731983 8.500244 10.048487 32 H 2.768400 2.334406 6.068543 3.302691 4.099465 33 H 3.267987 3.890440 7.435181 2.589533 2.072515 34 H 3.397288 2.305129 6.347019 3.353151 2.058671 35 H 4.379790 4.946727 6.931630 2.527981 5.188052 36 H 4.785271 3.898750 5.440788 3.102742 5.164744 37 H 3.825520 4.595566 7.061009 3.845089 5.932526 38 H 5.197553 4.597213 6.382296 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323010 3.850850 40 H 6.934184 2.570191 2.607899 5.836986 5.203041 41 H 8.351361 5.192241 2.596606 4.754068 5.446155 42 H 5.850918 3.421825 6.093942 4.874070 2.130738 43 H 2.446363 6.812721 11.102060 6.171107 6.684084 44 H 7.997383 6.357248 7.067211 4.608914 3.128953 45 H 4.430974 8.685658 12.661443 7.039110 7.961210 46 H 4.901271 7.447920 10.147246 3.990686 6.059874 47 H 6.773856 10.846977 14.522294 8.507039 9.648061 48 H 7.112381 9.906883 12.410764 6.241855 8.171044 6 7 8 9 10 6 N 0.000000 7 N 5.087356 0.000000 8 N 6.958236 2.252903 0.000000 9 N 7.607399 10.698795 12.696908 0.000000 10 C 3.226929 2.969654 4.486860 10.377518 0.000000 11 C 2.493709 4.447933 5.928602 10.043734 1.559976 12 C 3.579268 2.425268 3.605171 10.428646 1.545785 13 C 4.666530 3.410016 4.383519 11.818149 1.533410 14 C 3.019473 5.376202 7.008330 10.088767 2.549673 15 C 1.298095 4.884294 6.487264 8.866451 2.553124 16 C 5.517282 4.294066 4.653277 12.918541 2.574774 17 C 5.492392 3.693143 4.701730 12.209584 2.546597 18 C 1.376308 5.984716 7.752658 6.861463 4.433725 19 C 6.846915 5.213870 5.196280 14.214282 3.864318 20 C 6.827356 4.717727 5.237482 13.562337 3.841697 21 C 6.052001 2.196928 1.323246 12.283063 3.593649 22 C 2.313833 6.462466 7.935161 7.769895 4.806105 23 C 7.389033 5.365669 5.447597 14.484112 4.329446 24 C 2.452421 6.704186 8.605390 5.392099 5.544174 25 C 6.396806 1.322826 1.352472 11.742084 4.116343 26 C 3.741540 7.872290 9.663241 4.830549 6.828229 27 C 2.828039 6.526472 8.607418 4.831675 5.610345 28 C 4.875571 8.735137 10.594068 3.509015 7.928363 29 C 4.212727 7.539392 9.636801 3.509858 6.902627 30 C 5.068657 8.590296 10.586113 2.591064 7.965380 31 C 6.463134 9.723915 11.726031 1.162565 9.283262 32 H 3.327853 4.960025 6.081282 10.933326 2.142472 33 H 2.963534 2.729714 4.163200 9.454086 2.159292 34 H 4.058834 3.300632 3.916767 11.109266 2.193480 35 H 2.788127 5.285239 7.158651 9.303929 2.827150 36 H 4.057272 5.498992 6.957698 11.052925 2.764282 37 H 3.253085 6.381033 7.968078 10.129855 3.498754 38 H 3.782601 1.922947 4.052170 9.714886 1.932041 39 H 5.264603 3.544456 4.943685 11.507192 2.708017 40 H 7.579325 6.049201 5.749360 15.054176 4.727129 41 H 7.569099 5.295114 5.825803 13.971495 4.711786 42 H 6.403021 3.226026 2.152159 12.889608 4.002483 43 H 3.357720 7.319634 8.675945 7.741087 5.824846 44 H 7.100253 2.102367 2.149253 11.905142 4.950400 45 H 4.105069 8.272053 9.904663 5.631901 7.116555 46 H 2.446783 5.796852 7.957611 5.651584 4.833241 47 H 5.842281 9.678004 11.460591 3.491130 8.905632 48 H 4.842188 7.688838 9.846623 3.492782 7.233058 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067795 0.000000 15 C 1.504566 2.904348 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818047 4.486171 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444979 5.903705 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836802 5.823824 20 C 4.742190 4.801622 2.440974 4.680281 6.167010 21 C 4.894825 2.531137 3.606648 6.109615 5.429630 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176071 6.524920 24 C 4.937105 5.568903 7.040521 5.325692 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166602 6.699143 8.332878 6.603237 4.727326 27 C 5.217129 5.830149 7.057426 5.365880 4.119317 28 C 7.357797 7.829660 9.436958 7.676779 5.974430 29 C 6.579119 7.097633 8.327149 6.637423 5.504344 30 C 7.539899 8.008531 9.439465 7.696294 6.304057 31 C 8.914088 9.331421 10.738661 9.001626 7.714351 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578105 34 H 2.761834 1.089980 2.830704 4.230453 3.120604 35 H 2.164542 4.181928 3.539036 1.090978 2.742198 36 H 2.170719 4.235409 2.693895 1.093007 3.440645 37 H 2.163160 4.699219 4.009218 1.093038 2.718561 38 H 3.219683 2.408842 2.728672 3.779487 3.745093 39 H 3.758317 3.870536 2.129939 3.639791 4.941123 40 H 5.146288 5.084519 3.426270 5.612975 6.464291 41 H 5.626456 5.709690 3.426319 5.387838 7.025087 42 H 5.084485 2.870895 3.915539 6.385468 5.613507 43 H 4.945540 5.449207 7.188815 5.796473 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353310 6.867863 8.598607 6.913304 4.857713 46 H 4.563712 5.238313 6.214059 4.601249 3.711202 47 H 8.297504 8.728317 10.419850 8.653562 6.871320 48 H 7.042618 7.535543 8.578700 6.964317 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638459 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738762 4.286972 6.822377 4.496001 4.968154 22 C 6.654563 7.289052 1.372883 8.007192 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792710 1.469597 9.263343 9.160905 25 C 4.872961 4.317716 7.249478 5.538846 5.043202 26 C 9.123298 9.148831 2.509596 10.488297 10.514158 27 C 8.115589 7.575789 2.480454 9.415102 8.945825 28 C 10.319255 10.143262 3.778282 11.676394 11.521168 29 C 9.436324 8.743961 3.759877 10.718586 10.103323 30 C 10.464979 9.967249 4.270427 11.786434 11.340182 31 C 11.810358 11.184775 5.698907 13.117168 12.547710 32 H 2.737013 3.852668 4.305993 3.966690 4.819039 33 H 4.135343 4.487780 3.623209 5.466240 5.743389 34 H 2.891723 4.125679 4.780387 4.168582 5.119716 35 H 4.551933 3.838220 4.086939 5.570431 4.988468 36 H 3.353749 2.998930 5.341287 4.134724 3.840107 37 H 4.532380 4.627626 4.294394 5.493424 5.571662 38 H 4.015974 2.897298 4.925028 5.070322 4.216758 39 H 3.351529 1.084177 6.603573 3.866747 2.148513 40 H 2.152477 3.866009 8.649047 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668800 4.780936 7.095480 4.354116 5.341685 43 H 7.573027 8.328273 2.219346 8.915060 9.581339 44 H 5.759222 4.866045 7.954518 6.319969 5.496433 45 H 9.244682 9.539170 2.743428 10.612915 10.879286 46 H 7.354754 6.618002 2.667357 8.608584 7.975688 47 H 11.249570 11.172445 4.654134 12.615847 12.549392 48 H 9.777714 8.828057 4.627650 11.004641 10.153455 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037202 8.844631 0.000000 24 C 7.818857 2.537353 9.797080 0.000000 25 C 2.088739 7.657317 5.589388 7.946434 0.000000 26 C 8.862951 3.025482 11.097319 1.402697 9.064237 27 C 7.984638 3.773953 9.757042 1.402233 7.758602 28 C 9.902620 4.408293 12.201456 2.424119 9.891023 29 C 9.121993 4.955585 10.990913 2.424830 8.704899 30 C 10.024460 5.215433 12.158396 2.801036 9.731416 31 C 11.251958 6.620270 13.428513 4.229534 10.809393 32 H 4.930826 4.211479 4.838603 5.685552 6.023371 33 H 3.202862 3.816513 6.126076 4.650496 3.870171 34 H 2.644789 4.594467 5.109627 6.045799 4.134127 35 H 6.391993 4.863342 5.725945 4.887796 6.513149 36 H 6.129256 5.779493 4.314447 6.389369 6.559635 37 H 6.991321 4.636312 5.930455 5.351463 7.578925 38 H 3.677037 5.657207 5.118487 5.617432 3.140622 39 H 4.676569 7.271162 3.372597 7.414521 4.264843 40 H 5.005814 8.508705 2.162030 9.979213 6.286144 41 H 5.754885 9.427750 2.144408 9.833105 5.510601 42 H 1.081211 6.934982 5.133614 8.207298 3.148501 43 H 7.603479 1.080668 9.816029 2.946977 8.462068 44 H 3.134424 8.477104 6.176307 8.510954 1.081432 45 H 9.013480 2.728764 11.340498 2.164408 9.441446 46 H 7.379938 4.038000 8.852405 2.146097 7.047741 47 H 10.755490 5.068601 13.191474 3.407417 10.804151 48 H 9.450234 5.897566 11.144748 3.408387 8.807401 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072445 7.516553 8.388428 33 H 5.725520 4.966936 6.828981 6.204633 7.040084 34 H 7.068893 6.511049 8.290264 7.818720 8.626436 35 H 6.226413 4.672850 7.165448 5.859243 7.012563 36 H 7.684400 6.353368 8.742041 7.592896 8.706717 37 H 6.512751 5.538086 7.608112 6.788575 7.732889 38 H 6.938086 5.278484 7.794418 6.355083 7.544657 39 H 8.800237 7.018362 9.686728 8.094065 9.376969 40 H 11.145377 10.239266 12.382386 11.570174 12.582154 41 H 11.211817 9.487216 12.145812 10.566712 11.856795 42 H 9.183088 8.533651 10.303083 9.726899 10.555324 43 H 2.918085 4.319904 4.253430 5.319740 5.296386 44 H 9.627910 8.173410 10.343174 8.998680 10.058124 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148060 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357861 3.258346 0.000000 34 H 9.988466 2.601625 1.779663 0.000000 35 H 8.253825 3.058795 4.256961 4.739252 0.000000 36 H 9.985158 2.498109 4.714012 4.523975 1.776346 37 H 9.041052 2.475312 4.855033 4.871367 1.774353 38 H 8.712678 4.031751 2.592359 3.460473 3.481578 39 H 10.525761 4.311673 4.524649 4.584620 3.532027 40 H 13.939627 4.492690 6.144238 4.648626 6.441879 41 H 13.001249 5.798413 6.596813 6.120345 5.549364 42 H 11.829050 4.890922 3.587055 2.544328 6.824869 43 H 6.630528 5.144576 4.654983 5.374496 5.920458 44 H 11.039452 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837086 5.912243 7.075708 6.696499 46 H 4.596278 5.570199 4.496151 6.015802 3.807085 47 H 2.674027 8.950325 7.709049 9.123498 8.187707 48 H 2.674470 8.045961 6.706607 8.351548 6.071895 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980840 4.814774 0.000000 39 H 3.154004 4.697134 2.411793 0.000000 40 H 4.939464 6.139855 6.048505 4.950083 0.000000 41 H 4.509785 6.277782 4.766566 2.499769 4.298833 42 H 6.393131 7.164722 4.507248 5.345646 4.643440 43 H 6.815848 5.598354 6.650648 8.331597 9.348619 44 H 7.243030 8.325244 3.664403 4.647510 7.102009 45 H 7.999375 6.733002 7.454321 9.302728 11.181027 46 H 5.516871 4.917057 4.383045 6.004427 9.485074 47 H 9.730291 8.526091 8.819282 10.742562 13.283890 48 H 7.835157 7.195785 6.452851 8.072264 11.914024 41 42 43 44 45 41 H 0.000000 42 H 6.217981 0.000000 43 H 10.472935 7.598090 0.000000 44 H 5.773462 4.165658 9.284036 0.000000 45 H 11.648922 9.211048 2.254682 10.087604 0.000000 46 H 8.470166 7.992428 4.791073 7.437557 4.296215 47 H 13.195940 11.108666 4.702319 11.263277 2.453247 48 H 10.512143 10.144004 6.341846 8.983068 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502232667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2618 2189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3233 511. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002940 -0.000002016 2 9 0.000000422 -0.000002121 -0.000000394 3 9 -0.000000316 0.000001385 0.000000426 4 8 -0.000000283 0.000001391 0.000000602 5 7 0.000000113 -0.000000895 0.000002877 6 7 0.000000095 -0.000000267 -0.000001404 7 7 -0.000000201 0.000000330 0.000003713 8 7 0.000000021 -0.000000925 0.000005126 9 7 -0.000000372 0.000002179 -0.000000805 10 6 -0.000000041 0.000000071 0.000000247 11 6 0.000000118 -0.000000356 -0.000001473 12 6 0.000000200 -0.000001199 0.000001329 13 6 -0.000000114 0.000000407 0.000000282 14 6 -0.000000136 0.000001011 -0.000002587 15 6 0.000000223 -0.000000989 -0.000001606 16 6 0.000000163 -0.000000684 -0.000000005 17 6 -0.000000382 0.000001889 0.000000623 18 6 0.000000310 -0.000001140 -0.000001598 19 6 0.000000072 -0.000000394 0.000000013 20 6 -0.000000476 0.000002235 0.000000664 21 6 0.000000292 -0.000001772 0.000003815 22 6 0.000000577 -0.000002639 -0.000001961 23 6 -0.000000188 0.000001079 0.000000426 24 6 0.000000110 -0.000000465 -0.000001462 25 6 -0.000000185 0.000000281 0.000004982 26 6 0.000000322 -0.000001286 -0.000001759 27 6 -0.000000160 0.000001082 -0.000000976 28 6 0.000000177 -0.000000616 -0.000001626 29 6 -0.000000290 0.000001760 -0.000000777 30 6 -0.000000124 0.000000911 -0.000001113 31 6 -0.000000418 0.000001565 -0.000000878 32 1 0.000000308 -0.000001250 -0.000001857 33 1 0.000000226 -0.000001381 0.000001363 34 1 0.000000435 -0.000002311 0.000000977 35 1 -0.000000311 0.000001914 -0.000002279 36 1 -0.000000223 0.000001475 -0.000002553 37 1 -0.000000022 0.000000660 -0.000003791 38 1 -0.000000337 0.000001450 0.000001750 39 1 -0.000000572 0.000002772 0.000000821 40 1 0.000000270 -0.000001294 -0.000000192 41 1 -0.000000700 0.000003378 0.000000939 42 1 0.000000436 -0.000002762 0.000003504 43 1 0.000000779 -0.000003584 -0.000002128 44 1 -0.000000400 0.000001159 0.000005864 45 1 0.000000553 -0.000002488 -0.000002094 46 1 -0.000000320 0.000001722 -0.000000763 47 1 0.000000292 -0.000001286 -0.000001802 48 1 -0.000000578 0.000002939 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000001598 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 0.000000017 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 21 22 69 DE= 5.91D-12 DEPred=-2.16D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00058 0.00214 0.00275 0.00362 0.00513 Eigenvalues --- 0.00568 0.00992 0.01248 0.01488 0.01529 Eigenvalues --- 0.01809 0.01913 0.01972 0.02074 0.02074 Eigenvalues --- 0.02136 0.02145 0.02165 0.02177 0.02188 Eigenvalues --- 0.02193 0.02207 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02277 0.02301 0.02481 Eigenvalues --- 0.02520 0.02536 0.02929 0.03898 0.04233 Eigenvalues --- 0.04857 0.04961 0.05516 0.05614 0.05692 Eigenvalues --- 0.05906 0.05945 0.06555 0.06761 0.07020 Eigenvalues --- 0.07269 0.08247 0.08612 0.09414 0.12320 Eigenvalues --- 0.14298 0.15089 0.15900 0.15972 0.15992 Eigenvalues --- 0.16003 0.16004 0.16009 0.16011 0.16028 Eigenvalues --- 0.16054 0.16091 0.16140 0.17024 0.17448 Eigenvalues --- 0.17939 0.18862 0.20459 0.21943 0.22193 Eigenvalues --- 0.22650 0.22778 0.23431 0.23929 0.24174 Eigenvalues --- 0.24248 0.24668 0.24887 0.24986 0.25006 Eigenvalues --- 0.25211 0.25733 0.25875 0.26615 0.27373 Eigenvalues --- 0.28041 0.28756 0.29462 0.30254 0.31304 Eigenvalues --- 0.32676 0.32970 0.33838 0.34453 0.34503 Eigenvalues --- 0.34552 0.34648 0.34822 0.35087 0.35400 Eigenvalues --- 0.35425 0.35438 0.35477 0.35521 0.35561 Eigenvalues --- 0.35622 0.35661 0.35746 0.36034 0.36085 Eigenvalues --- 0.36375 0.41297 0.42081 0.42466 0.42676 Eigenvalues --- 0.42989 0.44197 0.45347 0.45633 0.46409 Eigenvalues --- 0.46768 0.47269 0.47601 0.47671 0.48012 Eigenvalues --- 0.48937 0.49285 0.49597 0.50213 0.52842 Eigenvalues --- 0.53544 0.54383 0.56472 0.57366 0.61900 Eigenvalues --- 0.64625 0.67269 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-4.60738527D-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: 0.69832 0.30168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 -0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 -0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 -0.00000 -0.00000 0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 0.00000 0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 0.00000 -0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 0.00000 0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 -0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 -0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 -0.00000 0.00000 2.05589 A44 2.09336 0.00000 -0.00000 0.00000 0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 -0.00000 0.00000 -0.00000 2.20582 A48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 -0.00000 0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 0.00000 0.00000 1.92711 A55 2.14396 0.00000 0.00000 -0.00000 0.00000 2.14396 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 0.00000 -0.00000 0.00000 0.00000 1.92217 A58 2.10715 0.00000 0.00000 -0.00000 0.00000 2.10715 A59 2.25386 -0.00000 -0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12532 0.00000 -0.00000 0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 0.00000 2.07298 A66 2.00230 -0.00000 -0.00000 0.00000 0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 -0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 -0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 -0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 -0.00000 0.00000 2.07317 A74 2.10014 -0.00000 -0.00000 0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 -0.00000 0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 -0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 -0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09614 -0.00000 -0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 -0.00000 -0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13422 0.00000 -0.00000 0.00000 -0.00000 3.13422 D5 -2.80787 -0.00000 0.00000 -0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 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-3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.478366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702332 2.570474 2 9 0 -3.564999 -1.114166 1.737629 3 9 0 -6.999096 -1.095567 -1.435147 4 8 0 -0.862144 0.280407 -1.255497 5 7 0 -2.126948 2.034446 0.725072 6 7 0 1.548479 -1.023541 0.234887 7 7 0 -1.823591 2.734433 -0.388045 8 7 0 -3.505505 3.733556 0.729313 9 7 0 8.645252 0.941878 -1.674426 10 6 0 -1.552604 -0.212119 -0.136554 11 6 0 -0.885704 -1.564379 0.263647 12 6 0 -1.427511 0.802201 1.023169 13 6 0 -3.028600 -0.454412 -0.474303 14 6 0 -0.803192 -2.516050 -0.930981 15 6 0 0.477801 -1.384745 0.873814 16 6 0 -3.962325 -0.889769 0.466351 17 6 0 -3.505766 -0.248703 -1.770254 18 6 0 2.649116 -0.969160 1.059427 19 6 0 -5.297604 -1.112381 0.175625 20 6 0 -4.837411 -0.458858 -2.113370 21 6 0 -3.131514 2.640543 1.374628 22 6 0 2.401410 -1.305535 2.367212 23 6 0 -5.712466 -0.887618 -1.128196 24 6 0 3.944252 -0.567406 0.492922 25 6 0 -2.680138 3.741450 -0.342082 26 6 0 5.121818 -0.587540 1.254822 27 6 0 4.012586 -0.151012 -0.844315 28 6 0 6.331145 -0.200218 0.703328 29 6 0 5.217093 0.237958 -1.407358 30 6 0 6.385647 0.216272 -0.634572 31 6 0 7.631336 0.616218 -1.208081 32 1 0 -1.529125 -2.009807 1.028759 33 1 0 -0.369368 1.031726 1.173159 34 1 0 -1.842809 0.403445 1.948684 35 1 0 -0.146163 -2.103353 -1.697941 36 1 0 -1.793760 -2.677189 -1.363962 37 1 0 -0.405024 -3.482874 -0.612473 38 1 0 -1.058665 1.234922 -1.317604 39 1 0 -2.798053 0.078634 -2.523535 40 1 0 -5.985817 -1.448919 0.941730 41 1 0 -5.195619 -0.296166 -3.123576 42 1 0 -3.545607 2.261305 2.298599 43 1 0 3.084233 -1.338165 3.204189 44 1 0 -2.700295 4.504340 -1.108299 45 1 0 5.100827 -0.914086 2.289254 46 1 0 3.102711 -0.136403 -1.433676 47 1 0 7.236274 -0.220375 1.300795 48 1 0 5.259436 0.559929 -2.442467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063951 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330488 8.709491 3.119716 4.806281 7 N 5.921070 4.728922 6.523126 2.774725 1.349457 8 N 7.144560 4.951833 6.341174 4.780280 2.188015 9 N 9.346241 12.843662 15.778277 9.539581 11.090157 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661513 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223974 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252695 9.966286 4.387395 5.651923 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945899 3.797041 6.067251 4.199744 1.341055 22 C 1.710911 6.002585 10.142561 5.127379 5.861581 23 C 7.490148 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124445 5.184322 6.609312 25 C 7.062641 5.355855 6.576087 4.014754 2.087750 26 C 4.699993 8.716147 12.426205 6.546972 7.726582 27 C 4.971359 8.063119 11.067900 4.911027 6.703215 28 C 6.074220 9.991933 13.530337 7.470702 8.748345 29 C 6.288585 9.425726 12.288789 6.081281 7.855544 30 C 6.761531 10.315655 13.472682 7.274622 8.810146 31 C 8.186045 11.705953 14.731982 8.500247 10.048510 32 H 2.768401 2.334406 6.068546 3.302691 4.099464 33 H 3.267976 3.890441 7.435181 2.589533 2.072515 34 H 3.397285 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931621 2.527982 5.188052 36 H 4.785275 3.898743 5.440782 3.102747 5.164744 37 H 3.825527 4.595563 7.061006 3.845090 5.932526 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323010 3.850848 40 H 6.934189 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850915 3.421823 6.093934 4.874068 2.130738 43 H 2.446363 6.812728 11.102064 6.171099 6.684081 44 H 7.997373 6.357250 7.067211 4.608913 3.128953 45 H 4.430974 8.685669 12.661446 7.039111 7.961234 46 H 4.901271 7.447923 10.147241 3.990683 6.059878 47 H 6.773856 10.846989 14.522296 8.507043 9.648088 48 H 7.112381 9.906888 12.410759 6.241856 8.171057 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698817 12.696941 0.000000 10 C 3.226933 2.969654 4.486858 10.377525 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428666 1.545785 13 C 4.666532 3.410018 4.383516 11.818153 1.533410 14 C 3.019469 5.376204 7.008327 10.088759 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517285 4.294068 4.653276 12.918547 2.574774 17 C 5.492391 3.693144 4.701725 12.209582 2.546597 18 C 1.376308 5.984720 7.752669 6.861462 4.433727 19 C 6.846916 5.213873 5.196277 14.214285 3.864318 20 C 6.827354 4.717729 5.237476 13.562334 3.841697 21 C 6.052013 2.196928 1.323246 12.283094 3.593648 22 C 2.313833 6.462462 7.935162 7.769894 4.806104 23 C 7.389033 5.365671 5.447592 14.484111 4.329446 24 C 2.452421 6.704197 8.605408 5.392099 5.544177 25 C 6.396814 1.322826 1.352472 11.742112 4.116343 26 C 3.741539 7.872308 9.663268 4.830549 6.828235 27 C 2.828039 6.526480 8.607431 4.831675 5.610348 28 C 4.875570 8.735158 10.594099 3.509015 7.928369 29 C 4.212728 7.539404 9.636819 3.509857 6.902631 30 C 5.068657 8.590314 10.586140 2.591064 7.965386 31 C 6.463134 9.723936 11.726061 1.162565 9.283268 32 H 3.327852 4.960025 6.081280 10.933325 2.142473 33 H 2.963548 2.729713 4.163201 9.454110 2.159293 34 H 4.058845 3.300632 3.916767 11.109287 2.193480 35 H 2.788123 5.285240 7.158648 9.303921 2.827149 36 H 4.057269 5.498995 6.957695 11.052918 2.764282 37 H 3.253077 6.381034 7.968076 10.129840 3.498754 38 H 3.782603 1.922947 4.052168 9.714895 1.932041 39 H 5.264601 3.544455 4.943679 11.507189 2.708017 40 H 7.579327 6.049203 5.749358 15.054181 4.727129 41 H 7.569096 5.295115 5.825796 13.971489 4.711786 42 H 6.403034 3.226026 2.152159 12.889642 4.002481 43 H 3.357720 7.319627 8.675945 7.741086 5.824844 44 H 7.100260 2.102367 2.149252 11.905170 4.950400 45 H 4.105067 8.272072 9.904693 5.631901 7.116561 46 H 2.446784 5.796852 7.957615 5.651584 4.833241 47 H 5.842280 9.678027 11.460627 3.491130 8.905639 48 H 4.842189 7.688848 9.846638 3.492782 7.233062 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486173 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572706 6.187377 4.755303 2.436552 23 C 5.068813 5.083769 2.796136 5.176066 6.524920 24 C 4.937105 5.568916 7.040523 5.325687 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166601 6.699161 8.332882 6.603229 4.727325 27 C 5.217129 5.830160 7.057427 5.365877 4.119317 28 C 7.357796 7.829679 9.436962 7.676770 5.974429 29 C 6.579120 7.097647 8.327150 6.637419 5.504344 30 C 7.539898 8.008549 9.439468 7.696288 6.304057 31 C 8.914088 9.331440 10.738664 9.001619 7.714350 32 H 1.094437 2.813848 2.631896 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742198 36 H 2.170719 4.235409 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728672 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464294 41 H 5.626456 5.709689 3.426319 5.387836 7.025086 42 H 5.084483 2.870895 3.915534 6.385464 5.613511 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353308 6.867882 8.598612 6.913294 4.857711 46 H 4.563714 5.238318 6.214057 4.601250 3.711203 47 H 8.297503 8.728339 10.419855 8.653551 6.871319 48 H 7.042619 7.535555 8.578700 6.964315 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286967 6.822389 4.495997 4.968148 22 C 6.654567 7.289050 1.372883 8.007196 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792709 1.469597 9.263346 9.160903 25 C 4.872962 4.317713 7.249484 5.538847 5.043200 26 C 9.123305 9.148831 2.509596 10.488302 10.514158 27 C 8.115591 7.575786 2.480454 9.415103 8.945821 28 C 10.319262 10.143263 3.778282 11.676400 11.521168 29 C 9.436327 8.743958 3.759877 10.718587 10.103319 30 C 10.464984 9.967248 4.270427 11.786437 11.340179 31 C 11.810364 11.184774 5.698906 13.117171 12.547708 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119716 35 H 4.551927 3.838215 4.086937 5.570424 4.988461 36 H 3.353743 2.998930 5.341285 4.134716 3.840106 37 H 4.532377 4.627626 4.294389 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668795 4.780930 7.095495 4.354110 5.341677 43 H 7.573031 8.328272 2.219346 8.915065 9.581339 44 H 5.759224 4.866043 7.954522 6.319971 5.496432 45 H 9.244690 9.539171 2.743427 10.612922 10.879287 46 H 7.354754 6.617996 2.667358 8.608582 7.975682 47 H 11.249578 11.172447 4.654133 12.615854 12.549392 48 H 9.777715 8.828053 4.627650 11.004641 10.153449 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037197 8.844633 0.000000 24 C 7.818876 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589387 7.946447 0.000000 26 C 8.862978 3.025483 11.097322 1.402697 9.064259 27 C 7.984652 3.773953 9.757040 1.402233 7.758612 28 C 9.902650 4.408293 12.201457 2.424119 9.891049 29 C 9.122012 4.955585 10.990911 2.424830 8.704914 30 C 10.024487 5.215433 12.158395 2.801035 9.731438 31 C 11.251987 6.620270 13.428513 4.229534 10.809418 32 H 4.930824 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816512 6.126076 4.650513 3.870171 34 H 2.644789 4.594472 5.109626 6.045815 4.134127 35 H 6.391991 4.863344 5.725937 4.887792 6.513148 36 H 6.129252 5.779494 4.314442 6.389365 6.559636 37 H 6.991320 4.636313 5.930453 5.351453 7.578925 38 H 3.677035 5.657200 5.118488 5.617435 3.140621 39 H 4.676563 7.271159 3.372597 7.414517 4.264840 40 H 5.005811 8.508710 2.162030 9.979218 6.286145 41 H 5.754879 9.427748 2.144408 9.833101 5.510598 42 H 1.081211 6.934989 5.133607 8.207319 3.148501 43 H 7.603481 1.080668 9.816032 2.946977 8.462063 44 H 3.134424 8.477099 6.176308 8.510965 1.081432 45 H 9.013510 2.728765 11.340501 2.164408 9.441470 46 H 7.379944 4.038000 8.852401 2.146097 7.047742 47 H 10.755526 5.068601 13.191477 3.407417 10.804181 48 H 9.450249 5.897565 11.144744 3.408387 8.807413 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137922 8.072444 7.516553 8.388427 33 H 5.725541 4.966951 6.829004 6.204650 7.040106 34 H 7.068913 6.511061 8.290286 7.818735 8.626455 35 H 6.226406 4.672848 7.165440 5.859240 7.012557 36 H 7.684392 6.353366 8.742033 7.592893 8.706711 37 H 6.512736 5.538080 7.608096 6.788566 7.732876 38 H 6.938092 5.278485 7.794426 6.355087 7.544664 39 H 8.800235 7.018356 9.686726 8.094060 9.376965 40 H 11.145384 10.239268 12.382393 11.570176 12.582159 41 H 11.211815 9.487210 12.145809 10.566706 11.856790 42 H 9.183118 8.533667 10.303117 9.726920 10.555352 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627930 8.173418 10.343199 8.998693 10.058145 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357883 3.258344 0.000000 34 H 9.988486 2.601623 1.779663 0.000000 35 H 8.253818 3.058795 4.256965 4.739253 0.000000 36 H 9.985151 2.498109 4.714013 4.523973 1.776346 37 H 9.041038 2.475312 4.855034 4.871368 1.774353 38 H 8.712686 4.031751 2.592358 3.460473 3.481579 39 H 10.525757 4.311676 4.524648 4.584619 3.532024 40 H 13.939632 4.492692 6.144238 4.648627 6.441872 41 H 13.001244 5.798417 6.596812 6.120344 5.549357 42 H 11.829082 4.890919 3.587057 2.544329 6.824866 43 H 6.630527 5.144577 4.654979 5.374499 5.920461 44 H 11.039476 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837083 5.912266 7.075730 6.696490 46 H 4.596278 5.570201 4.496160 6.015810 3.807087 47 H 2.674027 8.950323 7.709075 9.123522 8.187698 48 H 2.674470 8.045962 6.706622 8.351561 6.071893 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154008 4.697135 2.411793 0.000000 40 H 4.939455 6.139852 6.048506 4.950083 0.000000 41 H 4.509785 6.277782 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507246 5.345640 4.643434 43 H 6.815850 5.598357 6.650639 8.331593 9.348626 44 H 7.243032 8.325244 3.664403 4.647507 7.102011 45 H 7.999365 6.732984 7.454328 9.302727 11.181035 46 H 5.516873 4.917057 4.383042 6.004420 9.485073 47 H 9.730281 8.526073 8.819292 10.742561 13.283898 48 H 7.835156 7.195779 6.452854 8.072258 11.914024 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472933 7.598096 0.000000 44 H 5.773460 4.165658 9.284028 0.000000 45 H 11.648921 9.211082 2.254684 10.087626 0.000000 46 H 8.470158 7.992435 4.791072 7.437556 4.296215 47 H 13.195937 11.108704 4.702319 11.263306 2.453247 48 H 10.512135 10.144021 6.341845 8.983078 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499894074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002927 -0.000002049 2 9 0.000000444 -0.000002122 -0.000000368 3 9 -0.000000282 0.000001392 0.000000449 4 8 -0.000000299 0.000001371 0.000000614 5 7 0.000000092 -0.000000894 0.000002892 6 7 0.000000096 -0.000000219 -0.000001451 7 7 -0.000000180 0.000000365 0.000003620 8 7 0.000000071 -0.000000972 0.000005177 9 7 -0.000000368 0.000002186 -0.000000806 10 6 -0.000000004 0.000000050 0.000000198 11 6 0.000000095 -0.000000316 -0.000001485 12 6 0.000000192 -0.000001238 0.000001355 13 6 -0.000000094 0.000000428 0.000000248 14 6 -0.000000125 0.000001009 -0.000002593 15 6 0.000000238 -0.000001051 -0.000001554 16 6 0.000000114 -0.000000692 -0.000000003 17 6 -0.000000387 0.000001878 0.000000622 18 6 0.000000246 -0.000001142 -0.000001590 19 6 0.000000101 -0.000000392 0.000000050 20 6 -0.000000473 0.000002231 0.000000685 21 6 0.000000215 -0.000001718 0.000003883 22 6 0.000000591 -0.000002686 -0.000001921 23 6 -0.000000239 0.000001089 0.000000357 24 6 0.000000133 -0.000000461 -0.000001449 25 6 -0.000000188 0.000000260 0.000004966 26 6 0.000000351 -0.000001289 -0.000001720 27 6 -0.000000166 0.000001089 -0.000001034 28 6 0.000000182 -0.000000580 -0.000001668 29 6 -0.000000230 0.000001747 -0.000000767 30 6 -0.000000073 0.000000935 -0.000001140 31 6 -0.000000500 0.000001535 -0.000000840 32 1 0.000000298 -0.000001248 -0.000001851 33 1 0.000000234 -0.000001369 0.000001363 34 1 0.000000433 -0.000002310 0.000000974 35 1 -0.000000317 0.000001915 -0.000002267 36 1 -0.000000224 0.000001479 -0.000002553 37 1 -0.000000027 0.000000665 -0.000003784 38 1 -0.000000330 0.000001460 0.000001751 39 1 -0.000000572 0.000002760 0.000000826 40 1 0.000000256 -0.000001291 -0.000000199 41 1 -0.000000700 0.000003378 0.000000939 42 1 0.000000460 -0.000002756 0.000003484 43 1 0.000000779 -0.000003583 -0.000002128 44 1 -0.000000396 0.000001153 0.000005858 45 1 0.000000540 -0.000002470 -0.000002093 46 1 -0.000000330 0.000001699 -0.000000762 47 1 0.000000279 -0.000001267 -0.000001791 48 1 -0.000000587 0.000002921 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000001598 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 0.000000023 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 21 22 70 DE= -1.91D-11 DEPred=-2.48D-12 R= 7.71D+00 Trust test= 7.71D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00073 0.00193 0.00252 0.00364 0.00515 Eigenvalues --- 0.00565 0.00990 0.01254 0.01492 0.01528 Eigenvalues --- 0.01807 0.01908 0.01965 0.02074 0.02074 Eigenvalues --- 0.02136 0.02146 0.02166 0.02175 0.02187 Eigenvalues --- 0.02192 0.02207 0.02212 0.02237 0.02243 Eigenvalues --- 0.02250 0.02270 0.02277 0.02299 0.02482 Eigenvalues --- 0.02519 0.02546 0.02931 0.03890 0.04230 Eigenvalues --- 0.04848 0.04965 0.05518 0.05617 0.05694 Eigenvalues --- 0.05868 0.05939 0.06567 0.06766 0.07010 Eigenvalues --- 0.07302 0.08200 0.08620 0.09397 0.12330 Eigenvalues --- 0.14500 0.15035 0.15806 0.15964 0.15975 Eigenvalues --- 0.16002 0.16003 0.16009 0.16010 0.16016 Eigenvalues --- 0.16050 0.16087 0.16138 0.16933 0.17422 Eigenvalues --- 0.17904 0.18822 0.20121 0.21995 0.22203 Eigenvalues --- 0.22731 0.22791 0.23408 0.23892 0.24192 Eigenvalues --- 0.24262 0.24649 0.24875 0.24986 0.25008 Eigenvalues --- 0.25184 0.25739 0.25894 0.26635 0.27414 Eigenvalues --- 0.28050 0.28781 0.29386 0.30319 0.31048 Eigenvalues --- 0.32542 0.32982 0.33979 0.34454 0.34515 Eigenvalues --- 0.34547 0.34634 0.34812 0.35085 0.35386 Eigenvalues --- 0.35408 0.35431 0.35475 0.35498 0.35550 Eigenvalues --- 0.35573 0.35652 0.35726 0.35970 0.36049 Eigenvalues --- 0.36418 0.41331 0.42186 0.42449 0.42761 Eigenvalues --- 0.42973 0.44287 0.45331 0.45623 0.46425 Eigenvalues --- 0.46771 0.47153 0.47589 0.47674 0.47894 Eigenvalues --- 0.48935 0.49307 0.49529 0.50285 0.52622 Eigenvalues --- 0.53505 0.54401 0.56402 0.57345 0.61635 Eigenvalues --- 0.64442 0.67142 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-8.88922089D-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= 7.34527298D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 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-0.00000 1.86984 A3 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 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A59 2.25386 0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 -0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 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0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13811 -0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.049385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749604 -1.702365 2.570457 2 9 0 -3.564993 -1.114171 1.737627 3 9 0 -6.999104 -1.095547 -1.435133 4 8 0 -0.862147 0.280406 -1.255505 5 7 0 -2.126938 2.034441 0.725078 6 7 0 1.548478 -1.023546 0.234879 7 7 0 -1.823588 2.734429 -0.388040 8 7 0 -3.505485 3.733559 0.729338 9 7 0 8.645249 0.941894 -1.674413 10 6 0 -1.552604 -0.212122 -0.136561 11 6 0 -0.885706 -1.564386 0.263631 12 6 0 -1.427503 0.802192 1.023166 13 6 0 -3.028602 -0.454410 -0.474305 14 6 0 -0.803195 -2.516049 -0.931003 15 6 0 0.477799 -1.384759 0.873800 16 6 0 -3.962324 -0.889768 0.466352 17 6 0 -3.505774 -0.248694 -1.770252 18 6 0 2.649113 -0.969170 1.059421 19 6 0 -5.297605 -1.112373 0.175632 20 6 0 -4.837420 -0.458844 -2.113363 21 6 0 -3.131493 2.640542 1.374647 22 6 0 2.401406 -1.305560 2.367202 23 6 0 -5.712473 -0.887603 -1.128187 24 6 0 3.944250 -0.567408 0.492921 25 6 0 -2.680129 3.741451 -0.342066 26 6 0 5.121801 -0.587467 1.254847 27 6 0 4.012598 -0.151081 -0.844336 28 6 0 6.331127 -0.200141 0.703355 29 6 0 5.217105 0.237893 -1.407376 30 6 0 6.385645 0.216279 -0.634566 31 6 0 7.631333 0.616230 -1.208071 32 1 0 -1.529127 -2.009818 1.028740 33 1 0 -0.369359 1.031713 1.173153 34 1 0 -1.842798 0.403433 1.948681 35 1 0 -0.146164 -2.103349 -1.697959 36 1 0 -1.793763 -2.677181 -1.363987 37 1 0 -0.405032 -3.482876 -0.612501 38 1 0 -1.058668 1.234922 -1.317608 39 1 0 -2.798063 0.078642 -2.523535 40 1 0 -5.985817 -1.448911 0.941739 41 1 0 -5.195633 -0.296147 -3.123567 42 1 0 -3.545579 2.261305 2.298621 43 1 0 3.084228 -1.338204 3.204179 44 1 0 -2.700289 4.504343 -1.108280 45 1 0 5.100799 -0.913952 2.289297 46 1 0 3.102735 -0.136527 -1.433715 47 1 0 7.236245 -0.220239 1.300842 48 1 0 5.259459 0.559810 -2.442501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.743881 4.675455 0.000000 4 O 4.600773 4.267208 6.291881 0.000000 5 N 5.063955 3.606524 6.180723 2.932413 0.000000 6 N 2.560063 5.330483 8.709494 3.119719 4.806273 7 N 5.921078 4.728918 6.523119 2.774724 1.349457 8 N 7.144563 4.951835 6.341181 4.780283 2.188015 9 N 9.346242 12.843653 15.778283 9.539582 11.090142 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362330 2.389893 3.834729 12 C 3.661518 2.958338 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088322 6.376618 2.815837 5.020146 15 C 1.747397 4.142895 7.830638 3.016980 4.300896 16 C 5.223968 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252687 9.966286 4.387398 5.651913 19 C 6.530852 2.332763 2.343063 4.864286 4.500829 20 C 7.395902 4.108364 2.353352 4.133426 4.649724 21 C 5.945900 3.797044 6.067259 4.199747 1.341055 22 C 1.710911 6.002575 10.142556 5.127385 5.861577 23 C 7.490143 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631314 11.124447 5.184325 6.609299 25 C 7.062648 5.355854 6.576085 4.014756 2.087749 26 C 4.699993 8.716127 12.426201 6.546961 7.726531 27 C 4.971361 8.063124 11.067911 4.911047 6.703244 28 C 6.074220 9.991915 13.530335 7.470693 8.748297 29 C 6.288587 9.425729 12.288800 6.081297 7.855566 30 C 6.761532 10.315647 13.472687 7.274624 8.810131 31 C 8.186046 11.705945 14.731987 8.500249 10.048495 32 H 2.768399 2.334406 6.068543 3.302691 4.099466 33 H 3.267984 3.890440 7.435181 2.589533 2.072515 34 H 3.397285 2.305129 6.347017 3.353151 2.058671 35 H 4.379791 4.946728 6.931633 2.527980 5.188052 36 H 4.785272 3.898752 5.440790 3.102740 5.164744 37 H 3.825523 4.595566 7.061010 3.845088 5.932527 38 H 5.197553 4.597213 6.382295 0.976513 2.439877 39 H 6.458071 4.490934 4.495786 2.323011 3.850850 40 H 6.934180 2.570191 2.607899 5.836987 5.203040 41 H 8.351360 5.192241 2.596606 4.754069 5.446154 42 H 5.850912 3.421831 6.093949 4.874072 2.130738 43 H 2.446362 6.812716 11.102058 6.171107 6.684081 44 H 7.997381 6.357248 7.067207 4.608914 3.128953 45 H 4.430975 8.685641 12.661438 7.039093 7.961155 46 H 4.901272 7.447938 10.147259 3.990724 6.059948 47 H 6.773856 10.846964 14.522289 8.507026 9.648020 48 H 7.112382 9.906898 12.410777 6.241881 8.171105 6 7 8 9 10 6 N 0.000000 7 N 5.087360 0.000000 8 N 6.958238 2.252903 0.000000 9 N 7.607399 10.698808 12.696919 0.000000 10 C 3.226931 2.969652 4.486861 10.377522 0.000000 11 C 2.493710 4.447933 5.928604 10.043733 1.559976 12 C 3.579270 2.425268 3.605171 10.428652 1.545785 13 C 4.666532 3.410014 4.383521 11.818153 1.533410 14 C 3.019472 5.376200 7.008331 10.088763 2.549673 15 C 1.298094 4.884294 6.487264 8.866451 2.553124 16 C 5.517283 4.294063 4.653280 12.918544 2.574774 17 C 5.492395 3.693140 4.701733 12.209588 2.546597 18 C 1.376308 5.984717 7.752656 6.861463 4.433725 19 C 6.846916 5.213867 5.196282 14.214284 3.864318 20 C 6.827358 4.717723 5.237485 13.562342 3.841697 21 C 6.052003 2.196928 1.323246 12.283071 3.593651 22 C 2.313833 6.462465 7.935155 7.769896 4.806104 23 C 7.389035 5.365665 5.447599 14.484116 4.329446 24 C 2.452421 6.704191 8.605391 5.392099 5.544175 25 C 6.396809 1.322826 1.352472 11.742098 4.116343 26 C 3.741542 7.872262 9.663203 4.830548 6.828220 27 C 2.828036 6.526519 8.607465 4.831674 5.610361 28 C 4.875572 8.735115 10.594036 3.509015 7.928356 29 C 4.212725 7.539436 9.636846 3.509857 6.902641 30 C 5.068657 8.590306 10.586120 2.591064 7.965383 31 C 6.463134 9.723927 11.726040 1.162565 9.283265 32 H 3.327853 4.960025 6.081284 10.933324 2.142472 33 H 2.963536 2.729716 4.163199 9.454093 2.159293 34 H 4.058835 3.300632 3.916767 11.109271 2.193480 35 H 2.788126 5.285237 7.158652 9.303924 2.827150 36 H 4.057272 5.498989 6.957700 11.052921 2.764281 37 H 3.253084 6.381032 7.968079 10.129849 3.498754 38 H 3.782605 1.922946 4.052171 9.714895 1.932041 39 H 5.264606 3.544453 4.943688 11.507198 2.708017 40 H 7.579326 6.049197 5.749362 15.054179 4.727129 41 H 7.569101 5.295109 5.825806 13.971500 4.711786 42 H 6.403022 3.226026 2.152159 12.889613 4.002486 43 H 3.357720 7.319634 8.675940 7.741089 5.824845 44 H 7.100257 2.102367 2.149252 11.905159 4.950400 45 H 4.105074 8.271998 9.904592 5.631900 7.116538 46 H 2.446778 5.796937 7.957696 5.651584 4.833270 47 H 5.842283 9.677962 11.460536 3.491130 8.905619 48 H 4.842185 7.688910 9.846699 3.492782 7.233080 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067795 0.000000 15 C 1.504566 2.904348 3.870115 2.485575 0.000000 16 C 3.156229 3.098078 1.395066 3.818048 4.486170 17 C 3.568260 3.636861 1.396242 3.626178 4.914317 18 C 3.671854 4.444978 5.903706 4.274700 2.218507 19 C 4.435867 4.400178 2.450247 4.836804 5.823824 20 C 4.742190 4.801621 2.440974 4.680282 6.167011 21 C 4.894827 2.531137 3.606652 6.109618 5.429630 22 C 3.911152 4.572701 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176072 6.524920 24 C 4.937106 5.568904 7.040523 5.325692 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142383 26 C 6.166605 6.699120 8.332871 6.603253 4.727328 27 C 5.217127 5.830180 7.057439 5.365860 4.119316 28 C 7.357799 7.829642 9.436953 7.676791 5.974431 29 C 6.579117 7.097661 8.327160 6.637405 5.504343 30 C 7.539899 8.008536 9.439468 7.696292 6.304057 31 C 8.914088 9.331426 10.738664 9.001623 7.714350 32 H 1.094437 2.813851 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578105 34 H 2.761834 1.089980 2.830704 4.230453 3.120604 35 H 2.164542 4.181928 3.539037 1.090978 2.742198 36 H 2.170719 4.235408 2.693895 1.093007 3.440646 37 H 2.163160 4.699220 4.009218 1.093038 2.718562 38 H 3.219683 2.408842 2.728671 3.779486 3.745094 39 H 3.758317 3.870536 2.129939 3.639791 4.941123 40 H 5.146289 5.084518 3.426270 5.612977 6.464291 41 H 5.626456 5.709689 3.426319 5.387839 7.025087 42 H 5.084487 2.870895 3.915545 6.385472 5.613507 43 H 4.945539 5.449205 7.188813 5.796474 3.496614 44 H 6.481074 4.457462 5.009885 7.274359 6.979284 45 H 6.353316 6.867820 8.598595 6.913334 4.857717 46 H 4.563708 5.238369 6.214082 4.601210 3.711199 47 H 8.297507 8.728287 10.419840 8.653581 6.871322 48 H 7.042614 7.535586 8.578718 6.964288 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638459 6.812398 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147096 2.424535 0.000000 21 C 3.738765 4.286976 6.822374 4.496004 4.968158 22 C 6.654561 7.289051 1.372883 8.007189 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913187 7.792713 1.469597 9.263344 9.160908 25 C 4.872961 4.317715 7.249478 5.538845 5.043201 26 C 9.123291 9.148827 2.509597 10.488292 10.514156 27 C 8.115599 7.575801 2.480455 9.415111 8.945836 28 C 10.319249 10.143259 3.778283 11.676390 11.521167 29 C 9.436334 8.743973 3.759877 10.718595 10.103333 30 C 10.464981 9.967253 4.270428 11.786436 11.340186 31 C 11.810361 11.184779 5.698907 13.117170 12.547715 32 H 2.737013 3.852668 4.305993 3.966690 4.819039 33 H 4.135342 4.487780 3.623208 5.466239 5.743389 34 H 2.891722 4.125678 4.780385 4.168581 5.119715 35 H 4.551934 3.838222 4.086941 5.570433 4.988471 36 H 3.353751 2.998929 5.341288 4.134726 3.840108 37 H 4.532380 4.627626 4.294397 5.493425 5.571663 38 H 4.015973 2.897297 4.925030 5.070321 4.216757 39 H 3.351530 1.084177 6.603575 3.866747 2.148513 40 H 2.152476 3.866010 8.649046 1.083426 3.410674 41 H 3.841999 2.165488 8.915738 3.400197 1.084112 42 H 3.668807 4.780942 7.095476 4.354123 5.341692 43 H 7.573024 8.328273 2.219346 8.915057 9.581338 44 H 5.759221 4.866043 7.954519 6.319967 5.496430 45 H 9.244669 9.539161 2.743430 10.612905 10.879280 46 H 7.354773 6.618022 2.667357 8.608600 7.975705 47 H 11.249559 11.172439 4.654134 12.615839 12.549387 48 H 9.777729 8.828075 4.627650 11.004655 10.153470 21 22 23 24 25 21 C 0.000000 22 C 6.868032 0.000000 23 C 5.037206 8.844629 0.000000 24 C 7.818857 2.537353 9.797081 0.000000 25 C 2.088739 7.657314 5.589386 7.946437 0.000000 26 C 8.862915 3.025482 11.097316 1.402697 9.064203 27 C 7.984678 3.773955 9.757051 1.402233 7.758652 28 C 9.902591 4.408293 12.201453 2.424119 9.890995 29 C 9.122032 4.955587 10.990922 2.424830 8.704947 30 C 10.024465 5.215435 12.158399 2.801036 9.731426 31 C 11.251965 6.620271 13.428517 4.229534 10.809404 32 H 4.930829 4.211478 4.838603 5.685552 6.023372 33 H 3.202861 3.816509 6.126076 4.650497 3.870171 34 H 2.644789 4.594463 5.109625 6.045799 4.134127 35 H 6.391995 4.863344 5.725947 4.887797 6.513149 36 H 6.129259 5.779495 4.314449 6.389370 6.559634 37 H 6.991323 4.636316 5.930456 5.351464 7.578925 38 H 3.677038 5.657207 5.118486 5.617436 3.140622 39 H 4.676573 7.271162 3.372597 7.414524 4.264844 40 H 5.005817 8.508702 2.162030 9.979213 6.286142 41 H 5.754889 9.427750 2.144408 9.833109 5.510600 42 H 1.081211 6.934974 5.133621 8.207295 3.148501 43 H 7.603473 1.080668 9.816027 2.946979 8.462066 44 H 3.134424 8.477101 6.176304 8.510957 1.081432 45 H 9.013415 2.728763 11.340491 2.164409 9.441381 46 H 7.380014 4.038003 8.852420 2.146097 7.047831 47 H 10.755441 5.068600 13.191468 3.407417 10.804101 48 H 9.450298 5.897568 11.144762 3.408387 8.807481 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137918 8.072448 7.516550 8.388427 33 H 5.725492 4.966972 6.828960 6.204665 7.040089 34 H 7.068871 6.511075 8.290247 7.818744 8.626440 35 H 6.226429 4.672829 7.165460 5.859225 7.012561 36 H 7.684414 6.353350 8.742052 7.592880 8.706715 37 H 6.512777 5.538056 7.608132 6.788547 7.732886 38 H 6.938070 5.278516 7.794406 6.355112 7.544665 39 H 8.800234 7.018375 9.686726 8.094078 9.376974 40 H 11.145371 10.239274 12.382381 11.570182 12.582156 41 H 11.211816 9.487226 12.145812 10.566723 11.856800 42 H 9.183052 8.533687 10.303053 9.726934 10.555326 43 H 2.918082 4.319908 4.253429 5.319745 5.296388 44 H 9.627876 8.173463 10.343146 8.998733 10.058136 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357867 3.258347 0.000000 34 H 9.988470 2.601626 1.779663 0.000000 35 H 8.253821 3.058795 4.256961 4.739252 0.000000 36 H 9.985155 2.498109 4.714011 4.523975 1.776346 37 H 9.041047 2.475311 4.855033 4.871368 1.774353 38 H 8.712686 4.031752 2.592360 3.460474 3.481578 39 H 10.525766 4.311673 4.524649 4.584620 3.532028 40 H 13.939629 4.492690 6.144237 4.648625 6.441882 41 H 13.001254 5.798413 6.596813 6.120344 5.549367 42 H 11.829054 4.890926 3.587052 2.544328 6.824872 43 H 6.630530 5.144575 4.654980 5.374492 5.920460 44 H 11.039466 6.955053 4.764172 5.186305 7.108648 45 H 4.580027 6.837093 5.912192 7.075667 6.696529 46 H 4.596277 5.570193 4.496218 6.015850 3.807040 47 H 2.674027 8.950328 7.709014 9.123469 8.187727 48 H 2.674470 8.045956 6.706656 8.351586 6.071863 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980837 4.814773 0.000000 39 H 3.154002 4.697133 2.411792 0.000000 40 H 4.939466 6.139856 6.048504 4.950083 0.000000 41 H 4.509785 6.277783 4.766565 2.499770 4.298833 42 H 6.393136 7.164725 4.507250 5.345651 4.643446 43 H 6.815849 5.598357 6.650649 8.331597 9.348615 44 H 7.243028 8.325244 3.664404 4.647509 7.102007 45 H 7.999403 6.733050 7.454291 9.302720 11.181017 46 H 5.516836 4.916998 4.383107 6.004450 9.485088 47 H 9.730309 8.526124 8.819260 10.742556 13.283881 48 H 7.835129 7.195740 6.452897 8.072283 11.914036 41 42 43 44 45 41 H 0.000000 42 H 6.217987 0.000000 43 H 10.472935 7.598081 0.000000 44 H 5.773459 4.165658 9.284035 0.000000 45 H 11.648918 9.210982 2.254674 10.087538 0.000000 46 H 8.470182 7.992496 4.791078 7.437652 4.296216 47 H 13.195936 11.108615 4.702316 11.263225 2.453245 48 H 10.512158 10.144063 6.341852 8.983155 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500049011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2136 1087. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2921 1151. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002784 -0.000001935 2 9 0.000000434 -0.000002137 -0.000000337 3 9 -0.000000268 0.000001393 0.000000440 4 8 -0.000000342 0.000001419 0.000000632 5 7 0.000000216 -0.000000954 0.000002838 6 7 0.000000062 -0.000000162 -0.000001444 7 7 -0.000000187 0.000000437 0.000003802 8 7 0.000000097 -0.000000800 0.000005211 9 7 -0.000000375 0.000002168 -0.000000797 10 6 -0.000000014 0.000000150 0.000000178 11 6 0.000000157 -0.000000419 -0.000001480 12 6 0.000000201 -0.000001240 0.000001369 13 6 -0.000000054 0.000000407 0.000000342 14 6 -0.000000136 0.000001023 -0.000002573 15 6 0.000000226 -0.000001106 -0.000001653 16 6 0.000000161 -0.000000664 -0.000000082 17 6 -0.000000424 0.000001888 0.000000579 18 6 0.000000328 -0.000001121 -0.000001574 19 6 0.000000047 -0.000000407 0.000000027 20 6 -0.000000413 0.000002247 0.000000671 21 6 0.000000151 -0.000001795 0.000003780 22 6 0.000000572 -0.000002736 -0.000001984 23 6 -0.000000265 0.000001058 0.000000393 24 6 0.000000098 -0.000000442 -0.000001463 25 6 -0.000000258 0.000000178 0.000004832 26 6 0.000000272 -0.000001321 -0.000001711 27 6 -0.000000198 0.000001067 -0.000000924 28 6 0.000000224 -0.000000620 -0.000001590 29 6 -0.000000358 0.000001777 -0.000000855 30 6 -0.000000141 0.000000888 -0.000001061 31 6 -0.000000294 0.000001617 -0.000000949 32 1 0.000000277 -0.000001236 -0.000001849 33 1 0.000000238 -0.000001396 0.000001354 34 1 0.000000447 -0.000002310 0.000000975 35 1 -0.000000314 0.000001906 -0.000002281 36 1 -0.000000218 0.000001467 -0.000002560 37 1 -0.000000020 0.000000660 -0.000003787 38 1 -0.000000320 0.000001386 0.000001770 39 1 -0.000000587 0.000002775 0.000000828 40 1 0.000000263 -0.000001294 -0.000000195 41 1 -0.000000695 0.000003374 0.000000952 42 1 0.000000448 -0.000002796 0.000003506 43 1 0.000000763 -0.000003616 -0.000002137 44 1 -0.000000397 0.000001169 0.000005869 45 1 0.000000548 -0.000002481 -0.000002118 46 1 -0.000000326 0.000001731 -0.000000763 47 1 0.000000300 -0.000001292 -0.000001802 48 1 -0.000000570 0.000002942 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000030 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 21 22 71 DE= 3.82D-11 DEPred=-9.05D-12 R=-4.22D+00 Trust test=-4.22D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00069 0.00207 0.00270 0.00361 0.00502 Eigenvalues --- 0.00569 0.00991 0.01244 0.01491 0.01533 Eigenvalues --- 0.01809 0.01918 0.01967 0.02074 0.02076 Eigenvalues --- 0.02136 0.02146 0.02166 0.02176 0.02190 Eigenvalues --- 0.02194 0.02207 0.02212 0.02238 0.02247 Eigenvalues --- 0.02252 0.02270 0.02277 0.02300 0.02481 Eigenvalues --- 0.02520 0.02543 0.02930 0.03891 0.04356 Eigenvalues --- 0.04860 0.04967 0.05518 0.05614 0.05693 Eigenvalues --- 0.05876 0.05950 0.06553 0.06760 0.07006 Eigenvalues --- 0.07324 0.08245 0.08610 0.09399 0.12329 Eigenvalues --- 0.14373 0.15061 0.15843 0.15973 0.15976 Eigenvalues --- 0.16003 0.16004 0.16008 0.16009 0.16016 Eigenvalues --- 0.16050 0.16082 0.16141 0.16951 0.17441 Eigenvalues --- 0.17934 0.18845 0.20265 0.21946 0.22183 Eigenvalues --- 0.22680 0.22772 0.23415 0.23927 0.24141 Eigenvalues --- 0.24250 0.24675 0.24865 0.24995 0.25004 Eigenvalues --- 0.25189 0.25739 0.25866 0.26609 0.27405 Eigenvalues --- 0.28056 0.28756 0.29418 0.30268 0.31141 Eigenvalues --- 0.32598 0.32980 0.33829 0.34453 0.34504 Eigenvalues --- 0.34551 0.34640 0.34812 0.35075 0.35397 Eigenvalues --- 0.35419 0.35435 0.35477 0.35489 0.35557 Eigenvalues --- 0.35579 0.35650 0.35720 0.35965 0.36050 Eigenvalues --- 0.36365 0.41298 0.42115 0.42460 0.42732 Eigenvalues --- 0.42971 0.44197 0.45314 0.45630 0.46406 Eigenvalues --- 0.46767 0.47169 0.47597 0.47672 0.47919 Eigenvalues --- 0.48920 0.49300 0.49570 0.50198 0.52781 Eigenvalues --- 0.53506 0.54359 0.56433 0.57369 0.61722 Eigenvalues --- 0.64547 0.67196 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.12024761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43019 0.56981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.199990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702355 2.570465 2 9 0 -3.564995 -1.114164 1.737631 3 9 0 -6.999102 -1.095555 -1.435135 4 8 0 -0.862145 0.280401 -1.255504 5 7 0 -2.126939 2.034444 0.725070 6 7 0 1.548477 -1.023544 0.234883 7 7 0 -1.823585 2.734429 -0.388048 8 7 0 -3.505488 3.733560 0.729318 9 7 0 8.645246 0.941898 -1.674416 10 6 0 -1.552604 -0.212122 -0.136559 11 6 0 -0.885706 -1.564385 0.263640 12 6 0 -1.427504 0.802196 1.023165 13 6 0 -3.028602 -0.454412 -0.474304 14 6 0 -0.803196 -2.516054 -0.930990 15 6 0 0.477799 -1.384755 0.873808 16 6 0 -3.962325 -0.889767 0.466354 17 6 0 -3.505771 -0.248701 -1.770252 18 6 0 2.649113 -0.969167 1.059425 19 6 0 -5.297605 -1.112374 0.175632 20 6 0 -4.837417 -0.458853 -2.113365 21 6 0 -3.131498 2.640545 1.374632 22 6 0 2.401408 -1.305554 2.367206 23 6 0 -5.712471 -0.887609 -1.128188 24 6 0 3.944249 -0.567407 0.492922 25 6 0 -2.680127 3.741449 -0.342081 26 6 0 5.121810 -0.587512 1.254833 27 6 0 4.012588 -0.151035 -0.844321 28 6 0 6.331135 -0.200185 0.703340 29 6 0 5.217095 0.237940 -1.407362 30 6 0 6.385643 0.216281 -0.634566 31 6 0 7.631331 0.616233 -1.208073 32 1 0 -1.529128 -2.009813 1.028751 33 1 0 -0.369360 1.031718 1.173152 34 1 0 -1.842800 0.403441 1.948680 35 1 0 -0.146165 -2.103357 -1.697949 36 1 0 -1.793764 -2.677188 -1.363972 37 1 0 -0.405031 -3.482879 -0.612483 38 1 0 -1.058664 1.234917 -1.317610 39 1 0 -2.798059 0.078633 -2.523536 40 1 0 -5.985817 -1.448910 0.941739 41 1 0 -5.195628 -0.296160 -3.123570 42 1 0 -3.545588 2.261309 2.298605 43 1 0 3.084231 -1.338193 3.204183 44 1 0 -2.700285 4.504339 -1.108298 45 1 0 5.100815 -0.914037 2.289271 46 1 0 3.102718 -0.136447 -1.433689 47 1 0 7.236260 -0.220319 1.300815 48 1 0 5.259441 0.559893 -2.442476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600772 4.267208 6.291880 0.000000 5 N 5.063957 3.606524 6.180724 2.932413 0.000000 6 N 2.560063 5.330484 8.709492 3.119716 4.806273 7 N 5.921078 4.728921 6.523124 2.774725 1.349457 8 N 7.144565 4.951834 6.341178 4.780281 2.188015 9 N 9.346242 12.843654 15.778279 9.539579 11.090138 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362330 2.389893 3.834728 12 C 3.661519 2.958338 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088321 6.376616 2.815838 5.020146 15 C 1.747397 4.142896 7.830638 3.016979 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252689 9.966286 4.387397 5.651915 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649724 21 C 5.945903 3.797042 6.067255 4.199745 1.341055 22 C 1.710911 6.002579 10.142558 5.127384 5.861580 23 C 7.490145 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631316 11.124445 5.184323 6.609300 25 C 7.062649 5.355855 6.576087 4.014755 2.087750 26 C 4.699993 8.716136 12.426203 6.546967 7.726555 27 C 4.971360 8.063117 11.067904 4.911032 6.703216 28 C 6.074220 9.991922 13.530336 7.470698 8.748317 29 C 6.288586 9.425723 12.288793 6.081285 7.855541 30 C 6.761532 10.315648 13.472684 7.274621 8.810129 31 C 8.186046 11.705945 14.731983 8.500245 10.048492 32 H 2.768400 2.334406 6.068543 3.302691 4.099465 33 H 3.267985 3.890440 7.435181 2.589533 2.072515 34 H 3.397288 2.305129 6.347018 3.353151 2.058671 35 H 4.379791 4.946726 6.931629 2.527981 5.188052 36 H 4.785272 3.898749 5.440788 3.102743 5.164744 37 H 3.825521 4.595565 7.061009 3.845089 5.932526 38 H 5.197551 4.597213 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323011 3.850849 40 H 6.934184 2.570191 2.607899 5.836986 5.203041 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850917 3.421826 6.093941 4.874070 2.130738 43 H 2.446362 6.812721 11.102061 6.171106 6.684083 44 H 7.997381 6.357249 7.067210 4.608913 3.128953 45 H 4.430974 8.685655 12.661442 7.039105 7.961199 46 H 4.901271 7.447925 10.147248 3.990696 6.059894 47 H 6.773856 10.846975 14.522293 8.507036 9.648053 48 H 7.112381 9.906888 12.410766 6.241862 8.171062 6 7 8 9 10 6 N 0.000000 7 N 5.087357 0.000000 8 N 6.958237 2.252903 0.000000 9 N 7.607399 10.698800 12.696916 0.000000 10 C 3.226930 2.969654 4.486859 10.377520 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579270 2.425268 3.605171 10.428651 1.545785 13 C 4.666531 3.410017 4.383518 11.818150 1.533410 14 C 3.019472 5.376202 7.008329 10.088764 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517283 4.294066 4.653278 12.918542 2.574774 17 C 5.492393 3.693143 4.701729 12.209584 2.546597 18 C 1.376308 5.984716 7.752659 6.861462 4.433725 19 C 6.846915 5.213871 5.196280 14.214282 3.864318 20 C 6.827356 4.717727 5.237481 13.562337 3.841697 21 C 6.052003 2.196928 1.323246 12.283070 3.593649 22 C 2.313833 6.462465 7.935160 7.769895 4.806105 23 C 7.389033 5.365669 5.447596 14.484112 4.329446 24 C 2.452421 6.704188 8.605393 5.392099 5.544174 25 C 6.396808 1.322826 1.352472 11.742091 4.116343 26 C 3.741541 7.872284 9.663234 4.830548 6.828227 27 C 2.828038 6.526485 8.607432 4.831674 5.610350 28 C 4.875571 8.735133 10.594064 3.509015 7.928361 29 C 4.212727 7.539404 9.636815 3.509857 6.902631 30 C 5.068657 8.590300 10.586118 2.591064 7.965382 31 C 6.463134 9.723920 11.726037 1.162565 9.283263 32 H 3.327853 4.960026 6.081282 10.933325 2.142472 33 H 2.963536 2.729714 4.163200 9.454091 2.159292 34 H 4.058836 3.300632 3.916767 11.109270 2.193480 35 H 2.788126 5.285239 7.158650 9.303926 2.827150 36 H 4.057272 5.498993 6.957698 11.052922 2.764282 37 H 3.253084 6.381033 7.968077 10.129850 3.498754 38 H 3.782601 1.922946 4.052169 9.714888 1.932041 39 H 5.264604 3.544455 4.943684 11.507193 2.708017 40 H 7.579326 6.049201 5.749360 15.054177 4.727129 41 H 7.569099 5.295113 5.825801 13.971494 4.711786 42 H 6.403023 3.226026 2.152159 12.889615 4.002483 43 H 3.357720 7.319633 8.675945 7.741087 5.824846 44 H 7.100254 2.102367 2.149252 11.905149 4.950400 45 H 4.105070 8.272040 9.904648 5.631900 7.116552 46 H 2.446781 5.796874 7.957634 5.651584 4.833249 47 H 5.842281 9.677994 11.460581 3.491130 8.905629 48 H 4.842188 7.688858 9.846645 3.492782 7.233064 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444980 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836801 5.823825 20 C 4.742190 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606648 6.109615 5.429631 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524920 24 C 4.937105 5.568905 7.040522 5.325691 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699139 8.332877 6.603240 4.727326 27 C 5.217128 5.830159 7.057429 5.365874 4.119317 28 C 7.357798 7.829658 9.436957 7.676781 5.974430 29 C 6.579119 7.097643 8.327152 6.637417 5.504343 30 C 7.539898 8.008535 9.439466 7.696293 6.304057 31 C 8.914088 9.331425 10.738662 9.001624 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230453 3.120605 35 H 2.164542 4.181928 3.539035 1.090978 2.742198 36 H 2.170719 4.235409 2.693895 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779487 3.745092 39 H 3.758317 3.870536 2.129939 3.639791 4.941123 40 H 5.146288 5.084519 3.426270 5.612974 6.464292 41 H 5.626456 5.709689 3.426319 5.387838 7.025087 42 H 5.084485 2.870895 3.915538 6.385468 5.613508 43 H 4.945540 5.449207 7.188815 5.796473 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353311 6.867854 8.598605 6.913311 4.857714 46 H 4.563711 5.238329 6.214065 4.601238 3.711201 47 H 8.297505 8.728312 10.419848 8.653566 6.871320 48 H 7.042617 7.535556 8.578704 6.964309 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638460 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738762 4.286971 6.822378 4.496000 4.968153 22 C 6.654564 7.289052 1.372883 8.007192 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792711 1.469597 9.263344 9.160905 25 C 4.872962 4.317715 7.249478 5.538847 5.043202 26 C 9.123297 9.148830 2.509596 10.488297 10.514157 27 C 8.115592 7.575792 2.480454 9.415104 8.945827 28 C 10.319254 10.143261 3.778282 11.676394 11.521167 29 C 9.436327 8.743963 3.759877 10.718588 10.103324 30 C 10.464980 9.967250 4.270427 11.786434 11.340182 31 C 11.810359 11.184775 5.698906 13.117169 12.547710 32 H 2.737013 3.852668 4.305993 3.966690 4.819040 33 H 4.135342 4.487780 3.623211 5.466239 5.743389 34 H 2.891723 4.125678 4.780389 4.168581 5.119716 35 H 4.551932 3.838219 4.086939 5.570430 4.988468 36 H 3.353748 2.998930 5.341287 4.134723 3.840108 37 H 4.532379 4.627626 4.294394 5.493424 5.571663 38 H 4.015975 2.897299 4.925028 5.070322 4.216758 39 H 3.351529 1.084177 6.603573 3.866747 2.148513 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668800 4.780935 7.095482 4.354115 5.341684 43 H 7.573027 8.328273 2.219346 8.915060 9.581339 44 H 5.759223 4.866044 7.954518 6.319970 5.496432 45 H 9.244680 9.539167 2.743428 10.612914 10.879285 46 H 7.354759 6.618006 2.667357 8.608587 7.975691 47 H 11.249568 11.172443 4.654133 12.615846 12.549390 48 H 9.777718 8.828061 4.627650 11.004644 10.153457 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037201 8.844631 0.000000 24 C 7.818860 2.537353 9.797080 0.000000 25 C 2.088739 7.657316 5.589388 7.946436 0.000000 26 C 8.862945 3.025482 11.097319 1.402697 9.064230 27 C 7.984651 3.773954 9.757044 1.402233 7.758616 28 C 9.902617 4.408293 12.201455 2.424119 9.891018 29 C 9.122006 4.955586 10.990915 2.424830 8.704913 30 C 10.024466 5.215434 12.158396 2.801036 9.731421 31 C 11.251964 6.620270 13.428513 4.229534 10.809398 32 H 4.930827 4.211479 4.838604 5.685552 6.023371 33 H 3.202862 3.816512 6.126076 4.650499 3.870171 34 H 2.644789 4.594468 5.109626 6.045802 4.134127 35 H 6.391993 4.863343 5.725944 4.887796 6.513148 36 H 6.129256 5.779494 4.314447 6.389369 6.559635 37 H 6.991321 4.636313 5.930455 5.351461 7.578925 38 H 3.677036 5.657205 5.118487 5.617433 3.140621 39 H 4.676568 7.271162 3.372597 7.414521 4.264842 40 H 5.005814 8.508705 2.162030 9.979214 6.286144 41 H 5.754883 9.427750 2.144408 9.833105 5.510600 42 H 1.081211 6.934982 5.133613 8.207301 3.148502 43 H 7.603480 1.080668 9.816029 2.946978 8.462067 44 H 3.134424 8.477103 6.176307 8.510955 1.081432 45 H 9.013467 2.728764 11.340497 2.164408 9.441431 46 H 7.379959 4.038001 8.852408 2.146097 7.047765 47 H 10.755482 5.068601 13.191473 3.407417 10.804141 48 H 9.450253 5.897567 11.144751 3.408387 8.807423 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072446 7.516552 8.388427 33 H 5.725515 4.966948 6.828979 6.204644 7.040089 34 H 7.068890 6.511058 8.290263 7.818729 8.626440 35 H 6.226416 4.672844 7.165450 5.859238 7.012562 36 H 7.684403 6.353363 8.742043 7.592891 8.706716 37 H 6.512756 5.538077 7.608115 6.788566 7.732886 38 H 6.938081 5.278491 7.794415 6.355090 7.544659 39 H 8.800236 7.018364 9.686726 8.094067 9.376969 40 H 11.145376 10.239268 12.382386 11.570176 12.582155 41 H 11.211816 9.487217 12.145811 10.566713 11.856795 42 H 9.183084 8.533664 10.303081 9.726912 10.555329 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627903 8.173424 10.343169 8.998695 10.058129 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357865 3.258346 0.000000 34 H 9.988470 2.601625 1.779663 0.000000 35 H 8.253823 3.058795 4.256962 4.739252 0.000000 36 H 9.985156 2.498109 4.714012 4.523975 1.776346 37 H 9.041048 2.475312 4.855033 4.871368 1.774353 38 H 8.712680 4.031751 2.592359 3.460473 3.481578 39 H 10.525761 4.311674 4.524649 4.584619 3.532027 40 H 13.939628 4.492690 6.144237 4.648626 6.441878 41 H 13.001249 5.798414 6.596813 6.120344 5.549364 42 H 11.829056 4.890923 3.587055 2.544328 6.824868 43 H 6.630528 5.144576 4.654982 5.374497 5.920459 44 H 11.039457 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837088 5.912233 7.075701 6.696506 46 H 4.596277 5.570198 4.496171 6.015817 3.807073 47 H 2.674027 8.950325 7.709043 9.123494 8.187711 48 H 2.674469 8.045960 6.706623 8.351561 6.071886 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154005 4.697135 2.411793 0.000000 40 H 4.939462 6.139855 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393131 7.164722 4.507248 5.345645 4.643440 43 H 6.815849 5.598355 6.650646 8.331597 9.348620 44 H 7.243031 8.325244 3.664403 4.647509 7.102010 45 H 7.999381 6.733012 7.454313 9.302726 11.181026 46 H 5.516861 4.917040 4.383060 6.004431 9.485077 47 H 9.730294 8.526097 8.819276 10.742560 13.283889 48 H 7.835149 7.195771 6.452863 8.072267 11.914027 41 42 43 44 45 41 H 0.000000 42 H 6.217979 0.000000 43 H 10.472935 7.598091 0.000000 44 H 5.773461 4.165658 9.284035 0.000000 45 H 11.648920 9.211036 2.254680 10.087588 0.000000 46 H 8.470169 7.992448 4.791074 7.437582 4.296215 47 H 13.195938 11.108659 4.702318 11.263266 2.453246 48 H 10.512145 10.144023 6.341848 8.983091 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501576171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002968 -0.000001954 2 9 0.000000432 -0.000002127 -0.000000370 3 9 -0.000000257 0.000001393 0.000000446 4 8 -0.000000273 0.000001344 0.000000613 5 7 0.000000065 -0.000001002 0.000003041 6 7 0.000000089 -0.000000252 -0.000001375 7 7 -0.000000077 0.000000432 0.000003428 8 7 0.000000150 -0.000001139 0.000005178 9 7 -0.000000479 0.000002145 -0.000000761 10 6 0.000000012 0.000000077 0.000000165 11 6 0.000000117 -0.000000389 -0.000001488 12 6 0.000000244 -0.000001321 0.000001329 13 6 -0.000000050 0.000000447 0.000000296 14 6 -0.000000121 0.000001012 -0.000002599 15 6 0.000000353 -0.000000951 -0.000001650 16 6 0.000000091 -0.000000711 0.000000071 17 6 -0.000000453 0.000001892 0.000000524 18 6 0.000000187 -0.000001158 -0.000001719 19 6 0.000000075 -0.000000394 0.000000015 20 6 -0.000000467 0.000002231 0.000000698 21 6 0.000000060 -0.000001469 0.000003813 22 6 0.000000599 -0.000002628 -0.000001925 23 6 -0.000000232 0.000001084 0.000000361 24 6 0.000000161 -0.000000462 -0.000001393 25 6 -0.000000300 0.000000337 0.000005093 26 6 0.000000266 -0.000001289 -0.000001722 27 6 -0.000000228 0.000001045 -0.000000982 28 6 0.000000132 -0.000000658 -0.000001424 29 6 -0.000000421 0.000001739 -0.000000891 30 6 -0.000000230 0.000000885 -0.000001083 31 6 -0.000000010 0.000001692 -0.000001055 32 1 0.000000282 -0.000001244 -0.000001838 33 1 0.000000269 -0.000001367 0.000001362 34 1 0.000000412 -0.000002321 0.000001001 35 1 -0.000000318 0.000001913 -0.000002266 36 1 -0.000000226 0.000001479 -0.000002549 37 1 -0.000000030 0.000000674 -0.000003785 38 1 -0.000000363 0.000001478 0.000001767 39 1 -0.000000560 0.000002777 0.000000828 40 1 0.000000269 -0.000001295 -0.000000194 41 1 -0.000000693 0.000003378 0.000000951 42 1 0.000000487 -0.000002774 0.000003451 43 1 0.000000776 -0.000003587 -0.000002119 44 1 -0.000000377 0.000001128 0.000005867 45 1 0.000000555 -0.000002447 -0.000002123 46 1 -0.000000308 0.000001698 -0.000000763 47 1 0.000000337 -0.000001254 -0.000001787 48 1 -0.000000556 0.000002927 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000041 Search for a local minimum. Step number 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 21 22 72 DE= -1.68D-11 DEPred=-1.20D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00081 0.00145 0.00269 0.00367 0.00507 Eigenvalues --- 0.00568 0.00988 0.01253 0.01498 0.01527 Eigenvalues --- 0.01809 0.01911 0.01962 0.02074 0.02075 Eigenvalues --- 0.02136 0.02147 0.02168 0.02175 0.02188 Eigenvalues --- 0.02192 0.02207 0.02212 0.02237 0.02243 Eigenvalues --- 0.02252 0.02269 0.02277 0.02301 0.02482 Eigenvalues --- 0.02520 0.02548 0.02933 0.03883 0.04289 Eigenvalues --- 0.04847 0.04967 0.05521 0.05617 0.05697 Eigenvalues --- 0.05889 0.05945 0.06570 0.06767 0.07022 Eigenvalues --- 0.07342 0.08182 0.08642 0.09387 0.12349 Eigenvalues --- 0.14546 0.15110 0.15791 0.15968 0.15980 Eigenvalues --- 0.16002 0.16003 0.16010 0.16011 0.16023 Eigenvalues --- 0.16050 0.16086 0.16139 0.16941 0.17443 Eigenvalues --- 0.17895 0.18825 0.20418 0.22014 0.22262 Eigenvalues --- 0.22731 0.22859 0.23410 0.23884 0.24228 Eigenvalues --- 0.24324 0.24645 0.24905 0.24991 0.25014 Eigenvalues --- 0.25176 0.25745 0.25897 0.26608 0.27480 Eigenvalues --- 0.28047 0.28876 0.29386 0.30371 0.31006 Eigenvalues --- 0.32534 0.33001 0.34111 0.34458 0.34527 Eigenvalues --- 0.34545 0.34614 0.34822 0.35073 0.35370 Eigenvalues --- 0.35405 0.35439 0.35450 0.35497 0.35548 Eigenvalues --- 0.35573 0.35658 0.35740 0.35961 0.36054 Eigenvalues --- 0.36478 0.41258 0.42098 0.42452 0.42783 Eigenvalues --- 0.42953 0.44417 0.45317 0.45626 0.46459 Eigenvalues --- 0.46780 0.47340 0.47614 0.47670 0.47961 Eigenvalues --- 0.48947 0.49328 0.49931 0.50363 0.52673 Eigenvalues --- 0.53503 0.54520 0.56418 0.57351 0.61789 Eigenvalues --- 0.64376 0.67165 1.26350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.62336841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38319 0.61681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 -0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 -0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 -0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 -0.00000 0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 0.00000 1.92026 A33 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 -0.00000 0.00000 -0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 -0.00000 0.00000 0.00000 2.21209 A57 1.92217 -0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 -0.00000 0.00000 -0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 0.00000 2.25386 A60 2.06904 -0.00000 -0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 0.00000 2.12532 A64 2.08489 -0.00000 -0.00000 0.00000 -0.00000 2.08489 A65 2.07298 0.00000 -0.00000 0.00000 -0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 -0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 0.00000 2.10128 A71 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 0.00000 2.10987 A73 2.07317 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.178552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702336 2.570468 2 9 0 -3.564998 -1.114178 1.737624 3 9 0 -6.999096 -1.095561 -1.435151 4 8 0 -0.862145 0.280416 -1.255495 5 7 0 -2.126952 2.034444 0.725084 6 7 0 1.548481 -1.023540 0.234882 7 7 0 -1.823594 2.734437 -0.388028 8 7 0 -3.505511 3.733552 0.729334 9 7 0 8.645258 0.941861 -1.674430 10 6 0 -1.552605 -0.212116 -0.136554 11 6 0 -0.885704 -1.564378 0.263640 12 6 0 -1.427513 0.802197 1.023175 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803190 -2.516042 -0.930994 15 6 0 0.477801 -1.384746 0.873808 16 6 0 -3.962325 -0.889773 0.466347 17 6 0 -3.505767 -0.248692 -1.770253 18 6 0 2.649116 -0.969159 1.059424 19 6 0 -5.297604 -1.112384 0.175621 20 6 0 -4.837411 -0.458846 -2.113371 21 6 0 -3.131519 2.640535 1.374643 22 6 0 2.401409 -1.305537 2.367208 23 6 0 -5.712467 -0.887612 -1.128199 24 6 0 3.944254 -0.567406 0.492920 25 6 0 -2.680143 3.741452 -0.342061 26 6 0 5.121810 -0.587487 1.254837 27 6 0 4.012599 -0.151067 -0.844334 28 6 0 6.331137 -0.200169 0.703342 29 6 0 5.217107 0.237899 -1.407377 30 6 0 6.385651 0.216263 -0.634575 31 6 0 7.631340 0.616205 -1.208085 32 1 0 -1.529123 -2.009810 1.028749 33 1 0 -0.369371 1.031723 1.173167 34 1 0 -1.842811 0.403436 1.948687 35 1 0 -0.146162 -2.103340 -1.697952 36 1 0 -1.793758 -2.677179 -1.363976 37 1 0 -0.405021 -3.482867 -0.612491 38 1 0 -1.058667 1.234932 -1.317596 39 1 0 -2.798055 0.078650 -2.523532 40 1 0 -5.985817 -1.448927 0.941724 41 1 0 -5.195621 -0.296148 -3.123576 42 1 0 -3.545612 2.261292 2.298611 43 1 0 3.084232 -1.338173 3.204185 44 1 0 -2.700301 4.504347 -1.108272 45 1 0 5.100810 -0.913984 2.289284 46 1 0 3.102732 -0.136498 -1.433707 47 1 0 7.236258 -0.220284 1.300823 48 1 0 5.259458 0.559825 -2.442500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600764 4.267208 6.291880 0.000000 5 N 5.063946 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709493 3.119718 4.806284 7 N 5.921065 4.728923 6.523126 2.774726 1.349458 8 N 7.144555 4.951834 6.341172 4.780280 2.188015 9 N 9.346242 12.843665 15.778281 9.539587 11.090171 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387395 5.651923 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649722 21 C 5.945894 3.797042 6.067249 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127378 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982869 24 C 3.976184 7.631324 11.124446 5.184325 6.609316 25 C 7.062636 5.355856 6.576086 4.014754 2.087750 26 C 4.699993 8.716141 12.426203 6.546964 7.726558 27 C 4.971360 8.063129 11.067906 4.911044 6.703254 28 C 6.074220 9.991928 13.530336 7.470696 8.748327 29 C 6.288586 9.425736 12.288795 6.081297 7.855582 30 C 6.761532 10.315658 13.472685 7.274627 8.810156 31 C 8.186046 11.705956 14.731985 8.500252 10.048523 32 H 2.768401 2.334405 6.068547 3.302691 4.099464 33 H 3.267971 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305130 6.347017 3.353151 2.058671 35 H 4.379796 4.946722 6.931622 2.527982 5.188052 36 H 4.785276 3.898741 5.440783 3.102747 5.164744 37 H 3.825530 4.595561 7.061007 3.845090 5.932527 38 H 5.197541 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850846 40 H 6.934187 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850910 3.421823 6.093931 4.874068 2.130738 43 H 2.446362 6.812725 11.102063 6.171099 6.684080 44 H 7.997368 6.357251 7.067210 4.608914 3.128953 45 H 4.430974 8.685656 12.661442 7.039096 7.961186 46 H 4.901272 7.447940 10.147252 3.990717 6.059947 47 H 6.773856 10.846980 14.522292 8.507031 9.648055 48 H 7.112382 9.906903 12.410769 6.241880 8.171116 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958249 2.252903 0.000000 9 N 7.607399 10.698833 12.696960 0.000000 10 C 3.226934 2.969655 4.486858 10.377530 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579282 2.425268 3.605171 10.428676 1.545785 13 C 4.666533 3.410018 4.383515 11.818157 1.533410 14 C 3.019468 5.376204 7.008327 10.088754 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294069 4.653275 12.918551 2.574774 17 C 5.492393 3.693144 4.701723 12.209587 2.546597 18 C 1.376308 5.984721 7.752669 6.861463 4.433727 19 C 6.846917 5.213873 5.196276 14.214288 3.864318 20 C 6.827356 4.717728 5.237473 13.562338 3.841697 21 C 6.052016 2.196928 1.323246 12.283111 3.593648 22 C 2.313833 6.462459 7.935159 7.769896 4.806102 23 C 7.389034 5.365671 5.447590 14.484115 4.329446 24 C 2.452421 6.704201 8.605412 5.392099 5.544179 25 C 6.396818 1.322826 1.352472 11.742130 4.116343 26 C 3.741541 7.872282 9.663239 4.830549 6.828227 27 C 2.828037 6.526523 8.607477 4.831675 5.610363 28 C 4.875571 8.735139 10.594077 3.509015 7.928364 29 C 4.212726 7.539446 9.636866 3.509857 6.902644 30 C 5.068657 8.590325 10.586153 2.591064 7.965390 31 C 6.463134 9.723950 11.726078 1.162565 9.283272 32 H 3.327852 4.960026 6.081280 10.933324 2.142473 33 H 2.963551 2.729713 4.163201 9.454121 2.159293 34 H 4.058848 3.300632 3.916767 11.109296 2.193480 35 H 2.788123 5.285241 7.158648 9.303916 2.827150 36 H 4.057269 5.498996 6.957695 11.052913 2.764282 37 H 3.253076 6.381035 7.968076 10.129831 3.498754 38 H 3.782605 1.922947 4.052168 9.714904 1.932041 39 H 5.264603 3.544454 4.943677 11.507194 2.708017 40 H 7.579328 6.049204 5.749358 15.054184 4.727129 41 H 7.569098 5.295113 5.825793 13.971492 4.711786 42 H 6.403037 3.226026 2.152159 12.889657 4.002481 43 H 3.357720 7.319625 8.675943 7.741089 5.824843 44 H 7.100263 2.102367 2.149252 11.905189 4.950401 45 H 4.105071 8.272022 9.904635 5.631900 7.116547 46 H 2.446780 5.796930 7.957694 5.651584 4.833268 47 H 5.842282 9.677992 11.460585 3.491130 8.905629 48 H 4.842186 7.688915 9.846712 3.492782 7.233082 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568919 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559424 6.142382 26 C 6.166604 6.699143 8.332877 6.603242 4.727327 27 C 5.217127 5.830190 7.057438 5.365859 4.119316 28 C 7.357798 7.829666 9.436958 7.676780 5.974430 29 C 6.579118 7.097675 8.327161 6.637402 5.504343 30 C 7.539898 8.008557 9.439471 7.696284 6.304057 31 C 8.914087 9.331449 10.738668 9.001614 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025086 42 H 5.084483 2.870895 3.915532 6.385464 5.613511 43 H 4.945540 5.449205 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353313 6.867846 8.598601 6.913320 4.857715 46 H 4.563709 5.238371 6.214077 4.601215 3.711200 47 H 8.297505 8.728315 10.419847 8.653568 6.871321 48 H 7.042615 7.535597 8.578716 6.964288 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738758 4.286965 6.822389 4.495996 4.968146 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913192 7.792711 1.469597 9.263348 9.160905 25 C 4.872963 4.317712 7.249484 5.538847 5.043199 26 C 9.123300 9.148828 2.509596 10.488298 10.514155 27 C 8.115601 7.575796 2.480454 9.415111 8.945829 28 C 10.319258 10.143260 3.778283 11.676397 11.521166 29 C 9.436337 8.743968 3.759877 10.718595 10.103327 30 C 10.464987 9.967252 4.270428 11.786440 11.340182 31 C 11.810367 11.184778 5.698907 13.117174 12.547711 32 H 2.737015 3.852672 4.305993 3.966692 4.819044 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125677 4.780399 4.168581 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353742 2.998932 5.341285 4.134716 3.840107 37 H 4.532377 4.627627 4.294389 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668794 4.780927 7.095495 4.354108 5.341674 43 H 7.573030 8.328271 2.219346 8.915063 9.581339 44 H 5.759224 4.866043 7.954523 6.319971 5.496431 45 H 9.244679 9.539163 2.743429 10.612914 10.879281 46 H 7.354771 6.618014 2.667357 8.608596 7.975696 47 H 11.249570 11.172441 4.654134 12.615848 12.549387 48 H 9.777730 8.828068 4.627650 11.004653 10.153462 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037195 8.844632 0.000000 24 C 7.818880 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589386 7.946451 0.000000 26 C 8.862952 3.025482 11.097319 1.402697 9.064230 27 C 7.984693 3.773954 9.757047 1.402233 7.758659 28 C 9.902631 4.408293 12.201455 2.424119 9.891027 29 C 9.122053 4.955586 10.990918 2.424830 8.704961 30 C 10.024499 5.215434 12.158398 2.801036 9.731451 31 C 11.252002 6.620271 13.428516 4.229534 10.809434 32 H 4.930824 4.211479 4.838607 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650516 3.870170 34 H 2.644789 4.594470 5.109625 6.045817 4.134127 35 H 6.391991 4.863345 5.725938 4.887792 6.513149 36 H 6.129251 5.779495 4.314443 6.389365 6.559636 37 H 6.991319 4.636316 5.930454 5.351452 7.578925 38 H 3.677035 5.657198 5.118488 5.617437 3.140621 39 H 4.676561 7.271158 3.372597 7.414519 4.264838 40 H 5.005810 8.508709 2.162030 9.979218 6.286145 41 H 5.754876 9.427748 2.144408 9.833104 5.510596 42 H 1.081211 6.934986 5.133604 8.207323 3.148501 43 H 7.603480 1.080668 9.816031 2.946978 8.462061 44 H 3.134424 8.477096 6.176307 8.510969 1.081432 45 H 9.013457 2.728763 11.340495 2.164408 9.441414 46 H 7.380015 4.038002 8.852414 2.146097 7.047825 47 H 10.755489 5.068601 13.191472 3.407417 10.804140 48 H 9.450313 5.897568 11.144756 3.408387 8.807489 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725519 4.966986 6.828989 6.204683 7.040115 34 H 7.068896 6.511087 8.290274 7.818760 8.626462 35 H 6.226419 4.672828 7.165450 5.859222 7.012553 36 H 7.684405 6.353349 8.742042 7.592877 8.706708 37 H 6.512757 5.538051 7.608111 6.788539 7.732870 38 H 6.938077 5.278513 7.794415 6.355113 7.544671 39 H 8.800231 7.018367 9.686723 8.094070 9.376969 40 H 11.145379 10.239275 12.382390 11.570183 12.582161 41 H 11.211813 9.487218 12.145808 10.566714 11.856793 42 H 9.183093 8.533706 10.303099 9.726958 10.555364 43 H 2.918083 4.319907 4.253430 5.319743 5.296387 44 H 9.627901 8.173467 10.343176 8.998743 10.058159 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357894 3.258344 0.000000 34 H 9.988494 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256966 4.739253 0.000000 36 H 9.985147 2.498108 4.714013 4.523973 1.776346 37 H 9.041031 2.475312 4.855035 4.871368 1.774353 38 H 8.712694 4.031751 2.592358 3.460473 3.481580 39 H 10.525762 4.311677 4.524648 4.584618 3.532025 40 H 13.939635 4.492692 6.144238 4.648626 6.441872 41 H 13.001247 5.798418 6.596812 6.120343 5.549359 42 H 11.829095 4.890919 3.587057 2.544329 6.824866 43 H 6.630529 5.144576 4.654977 5.374498 5.920462 44 H 11.039493 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837090 5.912222 7.075695 6.696516 46 H 4.596277 5.570195 4.496223 6.015855 3.807046 47 H 2.674027 8.950326 7.709047 9.123500 8.187714 48 H 2.674470 8.045957 6.706671 8.351598 6.071863 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154010 4.697137 2.411793 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298834 42 H 6.393124 7.164718 4.507246 5.345637 4.643433 43 H 6.815850 5.598358 6.650638 8.331593 9.348624 44 H 7.243033 8.325245 3.664404 4.647506 7.102012 45 H 7.999389 6.733026 7.454299 9.302719 11.181027 46 H 5.516841 4.917003 4.383097 6.004439 9.485086 47 H 9.730297 8.526099 8.819271 10.742555 13.283892 48 H 7.835130 7.195736 6.452896 8.072274 11.914036 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472933 7.598095 0.000000 44 H 5.773458 4.165658 9.284026 0.000000 45 H 11.648916 9.211030 2.254677 10.087568 0.000000 46 H 8.470171 7.992501 4.791076 7.437643 4.296215 47 H 13.195934 11.108669 4.702317 11.263262 2.453246 48 H 10.512146 10.144081 6.341850 8.983160 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497702643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2268 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2823 2484. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002915 -0.000002071 2 9 0.000000435 -0.000002121 -0.000000385 3 9 -0.000000290 0.000001385 0.000000444 4 8 -0.000000319 0.000001404 0.000000648 5 7 0.000000186 -0.000000889 0.000002766 6 7 0.000000141 -0.000000192 -0.000001465 7 7 -0.000000286 0.000000293 0.000003807 8 7 -0.000000033 -0.000000829 0.000005135 9 7 -0.000000381 0.000002186 -0.000000802 10 6 -0.000000043 0.000000090 0.000000180 11 6 0.000000095 -0.000000318 -0.000001488 12 6 0.000000159 -0.000001153 0.000001386 13 6 -0.000000118 0.000000404 0.000000249 14 6 -0.000000126 0.000001014 -0.000002583 15 6 0.000000152 -0.000001105 -0.000001511 16 6 0.000000140 -0.000000679 -0.000000043 17 6 -0.000000349 0.000001869 0.000000677 18 6 0.000000330 -0.000001167 -0.000001546 19 6 0.000000146 -0.000000398 0.000000093 20 6 -0.000000459 0.000002239 0.000000670 21 6 0.000000339 -0.000001849 0.000003866 22 6 0.000000585 -0.000002657 -0.000001971 23 6 -0.000000262 0.000001089 0.000000337 24 6 0.000000120 -0.000000449 -0.000001465 25 6 -0.000000106 0.000000238 0.000004907 26 6 0.000000276 -0.000001305 -0.000001743 27 6 -0.000000166 0.000001070 -0.000000959 28 6 0.000000195 -0.000000626 -0.000001550 29 6 -0.000000363 0.000001752 -0.000000834 30 6 -0.000000165 0.000000907 -0.000001101 31 6 -0.000000313 0.000001589 -0.000000915 32 1 0.000000303 -0.000001240 -0.000001860 33 1 0.000000214 -0.000001385 0.000001363 34 1 0.000000446 -0.000002314 0.000000977 35 1 -0.000000311 0.000001915 -0.000002278 36 1 -0.000000218 0.000001481 -0.000002550 37 1 -0.000000023 0.000000661 -0.000003783 38 1 -0.000000317 0.000001425 0.000001727 39 1 -0.000000587 0.000002758 0.000000825 40 1 0.000000243 -0.000001294 -0.000000203 41 1 -0.000000702 0.000003377 0.000000937 42 1 0.000000431 -0.000002774 0.000003528 43 1 0.000000759 -0.000003577 -0.000002140 44 1 -0.000000406 0.000001175 0.000005851 45 1 0.000000560 -0.000002482 -0.000002112 46 1 -0.000000315 0.000001725 -0.000000758 47 1 0.000000309 -0.000001282 -0.000001806 48 1 -0.000000564 0.000002951 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001598 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 0.000000026 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 21 22 73 DE= 2.27D-12 DEPred=-1.18D-11 R=-1.93D-01 Trust test=-1.93D-01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00069 0.00228 0.00287 0.00358 0.00511 Eigenvalues --- 0.00567 0.00991 0.01245 0.01497 0.01530 Eigenvalues --- 0.01808 0.01918 0.01965 0.02074 0.02075 Eigenvalues --- 0.02136 0.02146 0.02165 0.02176 0.02188 Eigenvalues --- 0.02194 0.02207 0.02212 0.02238 0.02246 Eigenvalues --- 0.02254 0.02270 0.02277 0.02300 0.02480 Eigenvalues --- 0.02519 0.02545 0.02931 0.03891 0.04301 Eigenvalues --- 0.04866 0.04962 0.05517 0.05615 0.05693 Eigenvalues --- 0.05887 0.05941 0.06571 0.06762 0.07023 Eigenvalues --- 0.07316 0.08234 0.08605 0.09394 0.12323 Eigenvalues --- 0.14348 0.15057 0.15845 0.15972 0.15986 Eigenvalues --- 0.16003 0.16003 0.16010 0.16011 0.16021 Eigenvalues --- 0.16053 0.16083 0.16145 0.16970 0.17439 Eigenvalues --- 0.17930 0.18839 0.20356 0.21906 0.22198 Eigenvalues --- 0.22660 0.22788 0.23412 0.23916 0.24142 Eigenvalues --- 0.24247 0.24669 0.24900 0.25003 0.25020 Eigenvalues --- 0.25191 0.25748 0.25876 0.26638 0.27413 Eigenvalues --- 0.28075 0.28783 0.29423 0.30239 0.31106 Eigenvalues --- 0.32582 0.32992 0.33794 0.34453 0.34502 Eigenvalues --- 0.34552 0.34635 0.34815 0.35072 0.35397 Eigenvalues --- 0.35417 0.35446 0.35476 0.35499 0.35550 Eigenvalues --- 0.35576 0.35653 0.35724 0.35972 0.36053 Eigenvalues --- 0.36373 0.41242 0.42088 0.42460 0.42735 Eigenvalues --- 0.42984 0.44141 0.45323 0.45643 0.46434 Eigenvalues --- 0.46774 0.47142 0.47618 0.47675 0.47924 Eigenvalues --- 0.48914 0.49300 0.49429 0.50210 0.52788 Eigenvalues --- 0.53509 0.54352 0.56444 0.57389 0.61651 Eigenvalues --- 0.64584 0.67159 1.26489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-8.66089988D-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: 0.69303 0.30697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.888225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702352 2.570464 2 9 0 -3.564995 -1.114170 1.737628 3 9 0 -6.999101 -1.095556 -1.435139 4 8 0 -0.862145 0.280406 -1.255502 5 7 0 -2.126942 2.034443 0.725076 6 7 0 1.548478 -1.023543 0.234882 7 7 0 -1.823588 2.734431 -0.388041 8 7 0 -3.505493 3.733558 0.729327 9 7 0 8.645250 0.941887 -1.674419 10 6 0 -1.552604 -0.212121 -0.136558 11 6 0 -0.885706 -1.564383 0.263638 12 6 0 -1.427506 0.802195 1.023168 13 6 0 -3.028602 -0.454411 -0.474304 14 6 0 -0.803194 -2.516050 -0.930994 15 6 0 0.477800 -1.384753 0.873806 16 6 0 -3.962325 -0.889769 0.466352 17 6 0 -3.505771 -0.248697 -1.770253 18 6 0 2.649114 -0.969165 1.059424 19 6 0 -5.297605 -1.112377 0.175629 20 6 0 -4.837416 -0.458849 -2.113366 21 6 0 -3.131503 2.640542 1.374638 22 6 0 2.401408 -1.305550 2.367206 23 6 0 -5.712470 -0.887609 -1.128191 24 6 0 3.944250 -0.567407 0.492921 25 6 0 -2.680131 3.741451 -0.342072 26 6 0 5.121808 -0.587495 1.254837 27 6 0 4.012593 -0.151053 -0.844328 28 6 0 6.331134 -0.200171 0.703344 29 6 0 5.217100 0.237919 -1.407369 30 6 0 6.385645 0.216276 -0.634569 31 6 0 7.631334 0.616225 -1.208076 32 1 0 -1.529127 -2.009813 1.028748 33 1 0 -0.369363 1.031718 1.173156 34 1 0 -1.842803 0.403438 1.948682 35 1 0 -0.146164 -2.103351 -1.697952 36 1 0 -1.793762 -2.677184 -1.363976 37 1 0 -0.405029 -3.482875 -0.612489 38 1 0 -1.058665 1.234922 -1.317606 39 1 0 -2.798059 0.078640 -2.523535 40 1 0 -5.985817 -1.448916 0.941735 41 1 0 -5.195627 -0.296154 -3.123571 42 1 0 -3.545592 2.261304 2.298610 43 1 0 3.084231 -1.338189 3.204183 44 1 0 -2.700289 4.504343 -1.108287 45 1 0 5.100810 -0.914004 2.289280 46 1 0 3.102725 -0.136478 -1.433700 47 1 0 7.236256 -0.220292 1.300823 48 1 0 5.259449 0.559856 -2.442488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600770 4.267208 6.291880 0.000000 5 N 5.063953 3.606525 6.180724 2.932413 0.000000 6 N 2.560063 5.330485 8.709492 3.119717 4.806276 7 N 5.921074 4.728921 6.523124 2.774725 1.349457 8 N 7.144562 4.951836 6.341178 4.780281 2.188015 9 N 9.346242 12.843657 15.778280 9.539582 11.090148 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661516 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906183 14 C 3.915801 4.088319 6.376615 2.815839 5.020146 15 C 1.747397 4.142896 7.830638 3.016979 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252690 9.966286 4.387397 5.651917 19 C 6.530854 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133426 4.649723 21 C 5.945900 3.797043 6.067255 4.199745 1.341055 22 C 1.710911 6.002579 10.142558 5.127382 5.861579 23 C 7.490145 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631318 11.124446 5.184324 6.609304 25 C 7.062644 5.355856 6.576087 4.014755 2.087750 26 C 4.699993 8.716135 12.426203 6.546965 7.726550 27 C 4.971360 8.063122 11.067906 4.911038 6.703232 28 C 6.074220 9.991922 13.530335 7.470696 8.748315 29 C 6.288586 9.425728 12.288795 6.081290 7.855557 30 C 6.761532 10.315651 13.472685 7.274623 8.810137 31 C 8.186046 11.705948 14.731984 8.500248 10.048501 32 H 2.768400 2.334405 6.068544 3.302691 4.099465 33 H 3.267980 3.890440 7.435181 2.589533 2.072515 34 H 3.397285 2.305129 6.347018 3.353151 2.058671 35 H 4.379792 4.946725 6.931628 2.527981 5.188052 36 H 4.785273 3.898747 5.440787 3.102744 5.164744 37 H 3.825524 4.595563 7.061008 3.845089 5.932526 38 H 5.197548 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323011 3.850849 40 H 6.934184 2.570191 2.607899 5.836987 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446154 42 H 5.850914 3.421827 6.093940 4.874070 2.130738 43 H 2.446362 6.812721 11.102060 6.171104 6.684081 44 H 7.997377 6.357250 7.067211 4.608913 3.128953 45 H 4.430975 8.685652 12.661441 7.039100 7.961185 46 H 4.901271 7.447932 10.147251 3.990707 6.059920 47 H 6.773856 10.846974 14.522292 8.507032 9.648046 48 H 7.112381 9.906894 12.410769 6.241871 8.171086 6 7 8 9 10 6 N 0.000000 7 N 5.087360 0.000000 8 N 6.958240 2.252903 0.000000 9 N 7.607399 10.698810 12.696928 0.000000 10 C 3.226931 2.969654 4.486860 10.377523 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579273 2.425268 3.605171 10.428658 1.545785 13 C 4.666531 3.410017 4.383519 11.818153 1.533410 14 C 3.019471 5.376202 7.008329 10.088761 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653279 12.918545 2.574774 17 C 5.492393 3.693143 4.701729 12.209586 2.546597 18 C 1.376308 5.984717 7.752661 6.861463 4.433725 19 C 6.846916 5.213871 5.196281 14.214284 3.864318 20 C 6.827356 4.717727 5.237480 13.562338 3.841697 21 C 6.052006 2.196928 1.323246 12.283081 3.593649 22 C 2.313833 6.462463 7.935158 7.769895 4.806104 23 C 7.389033 5.365669 5.447596 14.484114 4.329446 24 C 2.452421 6.704191 8.605397 5.392099 5.544176 25 C 6.396810 1.322826 1.352472 11.742102 4.116343 26 C 3.741541 7.872278 9.663228 4.830549 6.828225 27 C 2.828037 6.526502 8.607451 4.831675 5.610356 28 C 4.875571 8.735130 10.594061 3.509015 7.928361 29 C 4.212726 7.539422 9.636835 3.509858 6.902637 30 C 5.068657 8.590308 10.586128 2.591064 7.965384 31 C 6.463134 9.723929 11.726048 1.162565 9.283266 32 H 3.327853 4.960025 6.081282 10.933325 2.142472 33 H 2.963540 2.729714 4.163200 9.454100 2.159293 34 H 4.058839 3.300632 3.916767 11.109278 2.193480 35 H 2.788125 5.285239 7.158650 9.303923 2.827150 36 H 4.057271 5.498993 6.957697 11.052920 2.764282 37 H 3.253082 6.381033 7.968077 10.129845 3.498754 38 H 3.782603 1.922946 4.052169 9.714894 1.932041 39 H 5.264604 3.544454 4.943683 11.507194 2.708017 40 H 7.579326 6.049202 5.749361 15.054180 4.727129 41 H 7.569099 5.295113 5.825800 13.971495 4.711786 42 H 6.403026 3.226026 2.152159 12.889626 4.002483 43 H 3.357720 7.319630 8.675943 7.741088 5.824845 44 H 7.100257 2.102367 2.149252 11.905161 4.950400 45 H 4.105071 8.272025 9.904632 5.631900 7.116547 46 H 2.446780 5.796902 7.957663 5.651584 4.833259 47 H 5.842282 9.677986 11.460572 3.491130 8.905627 48 H 4.842187 7.688884 9.846675 3.492782 7.233072 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444982 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894826 2.531137 3.606648 6.109615 5.429631 22 C 3.911152 4.572703 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524920 24 C 4.937105 5.568908 7.040523 5.325690 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699136 8.332875 6.603244 4.727327 27 C 5.217128 5.830172 7.057433 5.365867 4.119316 28 C 7.357798 7.829657 9.436956 7.676783 5.974430 29 C 6.579118 7.097655 8.327156 6.637410 5.504343 30 C 7.539898 8.008541 9.439468 7.696290 6.304057 31 C 8.914088 9.331432 10.738664 9.001621 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230453 3.120606 35 H 2.164542 4.181929 3.539034 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408842 2.728672 3.779488 3.745092 39 H 3.758317 3.870536 2.129939 3.639792 4.941123 40 H 5.146288 5.084519 3.426270 5.612973 6.464292 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084485 2.870895 3.915538 6.385468 5.613509 43 H 4.945540 5.449206 7.188814 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353313 6.867844 8.598602 6.913319 4.857715 46 H 4.563710 5.238349 6.214072 4.601226 3.711200 47 H 8.297505 8.728307 10.419846 8.653570 6.871321 48 H 7.042616 7.535574 8.578710 6.964299 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638460 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738762 4.286970 6.822380 4.496001 4.968152 22 C 6.654563 7.289051 1.372883 8.007192 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913189 7.792711 1.469597 9.263345 9.160905 25 C 4.872963 4.317715 7.249479 5.538847 5.043201 26 C 9.123296 9.148828 2.509596 10.488296 10.514156 27 C 8.115596 7.575795 2.480454 9.415107 8.945829 28 C 10.319254 10.143260 3.778283 11.676394 11.521167 29 C 9.436331 8.743967 3.759877 10.718591 10.103327 30 C 10.464982 9.967251 4.270427 11.786436 11.340183 31 C 11.810362 11.184777 5.698907 13.117171 12.547711 32 H 2.737013 3.852669 4.305994 3.966690 4.819041 33 H 4.135342 4.487780 3.623213 5.466239 5.743389 34 H 2.891722 4.125678 4.780391 4.168581 5.119715 35 H 4.551931 3.838219 4.086939 5.570429 4.988467 36 H 3.353747 2.998930 5.341287 4.134721 3.840107 37 H 4.532378 4.627627 4.294393 5.493423 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603573 3.866747 2.148513 40 H 2.152476 3.866009 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668800 4.780935 7.095484 4.354116 5.341683 43 H 7.573027 8.328272 2.219346 8.915060 9.581339 44 H 5.759224 4.866044 7.954519 6.319971 5.496432 45 H 9.244677 9.539165 2.743429 10.612912 10.879283 46 H 7.354765 6.618011 2.667357 8.608592 7.975695 47 H 11.249567 11.172441 4.654134 12.615845 12.549389 48 H 9.777723 8.828065 4.627650 11.004649 10.153461 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037201 8.844631 0.000000 24 C 7.818864 2.537353 9.797081 0.000000 25 C 2.088739 7.657313 5.589388 7.946439 0.000000 26 C 8.862940 3.025482 11.097318 1.402697 9.064223 27 C 7.984668 3.773954 9.757046 1.402233 7.758635 28 C 9.902615 4.408293 12.201454 2.424119 9.891015 29 C 9.122024 4.955586 10.990917 2.424830 8.704933 30 C 10.024474 5.215434 12.158397 2.801036 9.731429 31 C 11.251974 6.620271 13.428515 4.229534 10.809409 32 H 4.930826 4.211479 4.838604 5.685552 6.023371 33 H 3.202862 3.816510 6.126076 4.650503 3.870171 34 H 2.644789 4.594467 5.109626 6.045806 4.134127 35 H 6.391993 4.863344 5.725943 4.887795 6.513149 36 H 6.129255 5.779494 4.314446 6.389368 6.559635 37 H 6.991321 4.636314 5.930455 5.351459 7.578925 38 H 3.677036 5.657203 5.118488 5.617434 3.140621 39 H 4.676567 7.271161 3.372597 7.414521 4.264841 40 H 5.005814 8.508705 2.162030 9.979215 6.286145 41 H 5.754883 9.427749 2.144408 9.833105 5.510599 42 H 1.081211 6.934981 5.133613 8.207305 3.148502 43 H 7.603478 1.080668 9.816029 2.946978 8.462065 44 H 3.134424 8.477100 6.176307 8.510959 1.081432 45 H 9.013453 2.728764 11.340495 2.164408 9.441415 46 H 7.379986 4.038002 8.852412 2.146097 7.047795 47 H 10.755475 5.068601 13.191472 3.407417 10.804131 48 H 9.450279 5.897567 11.144754 3.408387 8.807453 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137920 8.072446 7.516551 8.388427 33 H 5.725511 4.966964 6.828977 6.204659 7.040096 34 H 7.068888 6.511070 8.290263 7.818741 8.626446 35 H 6.226420 4.672836 7.165452 5.859230 7.012559 36 H 7.684406 6.353356 8.742045 7.592885 8.706713 37 H 6.512761 5.538065 7.608117 6.788554 7.732882 38 H 6.938077 5.278502 7.794412 6.355101 7.544663 39 H 8.800234 7.018367 9.686725 8.094070 9.376970 40 H 11.145376 10.239271 12.382386 11.570179 12.582157 41 H 11.211815 9.487219 12.145811 10.566715 11.856795 42 H 9.183079 8.533680 10.303080 9.726929 10.555338 43 H 2.918084 4.319906 4.253430 5.319743 5.296387 44 H 9.627895 8.173443 10.343165 8.998715 10.058138 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357874 3.258345 0.000000 34 H 9.988477 2.601625 1.779663 0.000000 35 H 8.253820 3.058795 4.256963 4.739252 0.000000 36 H 9.985153 2.498109 4.714012 4.523974 1.776346 37 H 9.041044 2.475312 4.855034 4.871368 1.774353 38 H 8.712685 4.031751 2.592359 3.460473 3.481579 39 H 10.525762 4.311675 4.524649 4.584619 3.532027 40 H 13.939630 4.492690 6.144237 4.648626 6.441877 41 H 13.001249 5.798415 6.596812 6.120344 5.549363 42 H 11.829067 4.890922 3.587055 2.544328 6.824869 43 H 6.630529 5.144576 4.654980 5.374496 5.920460 44 H 11.039468 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837089 5.912221 7.075692 6.696514 46 H 4.596278 5.570196 4.496196 6.015834 3.807059 47 H 2.674027 8.950326 7.709038 9.123490 8.187715 48 H 2.674470 8.045958 6.706643 8.351577 6.071875 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154006 4.697135 2.411793 0.000000 40 H 4.939460 6.139854 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393130 7.164722 4.507248 5.345644 4.643440 43 H 6.815849 5.598356 6.650644 8.331595 9.348620 44 H 7.243031 8.325244 3.664403 4.647508 7.102011 45 H 7.999388 6.733024 7.454304 9.302723 11.181024 46 H 5.516850 4.917021 4.383080 6.004437 9.485082 47 H 9.730298 8.526104 8.819271 10.742558 13.283888 48 H 7.835140 7.195755 6.452879 8.072272 11.914031 41 42 43 44 45 41 H 0.000000 42 H 6.217978 0.000000 43 H 10.472934 7.598090 0.000000 44 H 5.773460 4.165658 9.284032 0.000000 45 H 11.648919 9.211022 2.254678 10.087571 0.000000 46 H 8.470172 7.992473 4.791076 7.437613 4.296215 47 H 13.195936 11.108652 4.702318 11.263255 2.453246 48 H 10.512148 10.144047 6.341849 8.983123 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500203936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2023 924. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002924 -0.000002011 2 9 0.000000428 -0.000002129 -0.000000358 3 9 -0.000000278 0.000001389 0.000000440 4 8 -0.000000306 0.000001378 0.000000627 5 7 0.000000129 -0.000000943 0.000002902 6 7 0.000000074 -0.000000269 -0.000001434 7 7 -0.000000161 0.000000374 0.000003664 8 7 0.000000051 -0.000000971 0.000005133 9 7 -0.000000371 0.000002174 -0.000000809 10 6 -0.000000009 0.000000099 0.000000194 11 6 0.000000131 -0.000000378 -0.000001480 12 6 0.000000214 -0.000001231 0.000001334 13 6 -0.000000081 0.000000422 0.000000274 14 6 -0.000000128 0.000001010 -0.000002592 15 6 0.000000238 -0.000000989 -0.000001590 16 6 0.000000127 -0.000000686 -0.000000019 17 6 -0.000000397 0.000001893 0.000000606 18 6 0.000000267 -0.000001135 -0.000001605 19 6 0.000000083 -0.000000399 0.000000033 20 6 -0.000000465 0.000002233 0.000000678 21 6 0.000000204 -0.000001682 0.000003811 22 6 0.000000575 -0.000002655 -0.000001929 23 6 -0.000000233 0.000001073 0.000000381 24 6 0.000000126 -0.000000457 -0.000001456 25 6 -0.000000228 0.000000296 0.000005004 26 6 0.000000346 -0.000001279 -0.000001732 27 6 -0.000000162 0.000001079 -0.000001013 28 6 0.000000189 -0.000000585 -0.000001671 29 6 -0.000000235 0.000001750 -0.000000763 30 6 -0.000000096 0.000000918 -0.000001128 31 6 -0.000000485 0.000001546 -0.000000840 32 1 0.000000305 -0.000001250 -0.000001851 33 1 0.000000239 -0.000001381 0.000001363 34 1 0.000000430 -0.000002312 0.000000979 35 1 -0.000000316 0.000001912 -0.000002272 36 1 -0.000000221 0.000001474 -0.000002553 37 1 -0.000000024 0.000000663 -0.000003790 38 1 -0.000000345 0.000001439 0.000001761 39 1 -0.000000571 0.000002779 0.000000827 40 1 0.000000265 -0.000001298 -0.000000198 41 1 -0.000000698 0.000003379 0.000000945 42 1 0.000000448 -0.000002774 0.000003487 43 1 0.000000778 -0.000003588 -0.000002125 44 1 -0.000000392 0.000001151 0.000005868 45 1 0.000000545 -0.000002473 -0.000002091 46 1 -0.000000328 0.000001710 -0.000000761 47 1 0.000000280 -0.000001277 -0.000001799 48 1 -0.000000581 0.000002921 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005868 RMS 0.000001597 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 0.000000021 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 21 22 74 DE= 1.50D-11 DEPred=-2.89D-12 R=-5.20D+00 Trust test=-5.20D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00075 0.00146 0.00261 0.00365 0.00504 Eigenvalues --- 0.00573 0.00989 0.01251 0.01498 0.01532 Eigenvalues --- 0.01810 0.01915 0.01966 0.02074 0.02076 Eigenvalues --- 0.02136 0.02146 0.02168 0.02176 0.02190 Eigenvalues --- 0.02193 0.02208 0.02212 0.02238 0.02244 Eigenvalues --- 0.02251 0.02270 0.02277 0.02302 0.02482 Eigenvalues --- 0.02521 0.02545 0.02933 0.03889 0.04248 Eigenvalues --- 0.04849 0.04967 0.05519 0.05617 0.05695 Eigenvalues --- 0.05886 0.05950 0.06576 0.06767 0.07021 Eigenvalues --- 0.07312 0.08230 0.08646 0.09410 0.12339 Eigenvalues --- 0.14549 0.15114 0.15857 0.15969 0.15980 Eigenvalues --- 0.16003 0.16003 0.16009 0.16011 0.16019 Eigenvalues --- 0.16051 0.16087 0.16145 0.16997 0.17457 Eigenvalues --- 0.17924 0.18839 0.20357 0.22014 0.22230 Eigenvalues --- 0.22742 0.22813 0.23435 0.23932 0.24221 Eigenvalues --- 0.24277 0.24671 0.24864 0.24985 0.25005 Eigenvalues --- 0.25196 0.25755 0.25891 0.26658 0.27468 Eigenvalues --- 0.28073 0.28806 0.29423 0.30338 0.31152 Eigenvalues --- 0.32601 0.33013 0.34034 0.34455 0.34519 Eigenvalues --- 0.34552 0.34638 0.34822 0.35096 0.35399 Eigenvalues --- 0.35418 0.35437 0.35479 0.35532 0.35569 Eigenvalues --- 0.35586 0.35663 0.35727 0.35978 0.36053 Eigenvalues --- 0.36437 0.41365 0.42256 0.42462 0.42789 Eigenvalues --- 0.42974 0.44339 0.45322 0.45630 0.46437 Eigenvalues --- 0.46773 0.47304 0.47598 0.47679 0.47964 Eigenvalues --- 0.48942 0.49341 0.49799 0.50328 0.52816 Eigenvalues --- 0.53497 0.54395 0.56425 0.57396 0.61963 Eigenvalues --- 0.64498 0.67224 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.31613323D-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= 7.54172130D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 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0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D5 -2.80787 0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 0.00000 0.00000 -0.72786 D7 1.39388 -0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 -0.00000 -0.00000 3.10424 D9 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00001 -0.00001 -0.98691 D11 1.09877 -0.00000 0.00000 -0.00001 -0.00001 1.09876 D12 -3.12427 -0.00000 0.00000 -0.00001 -0.00001 -3.12428 D13 2.10793 -0.00000 0.00000 -0.00001 -0.00001 2.10792 D14 -2.08959 -0.00000 0.00000 -0.00001 -0.00001 -2.08960 D15 -0.02944 -0.00000 0.00000 -0.00001 -0.00001 -0.02945 D16 -0.00569 0.00000 0.00000 -0.00000 -0.00000 -0.00569 D17 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D18 -3.10441 0.00000 0.00000 0.00000 0.00000 -3.10441 D19 0.04457 -0.00000 0.00000 0.00000 0.00000 0.04457 D20 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D21 -3.12261 0.00000 0.00000 -0.00000 -0.00000 -3.12261 D22 0.00356 -0.00000 0.00000 0.00000 0.00000 0.00356 D23 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D26 0.00806 -0.00000 0.00000 -0.00000 -0.00000 0.00806 D27 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D30 -0.92045 -0.00000 0.00000 -0.00001 -0.00001 -0.92047 D31 1.24679 -0.00000 0.00000 -0.00001 -0.00001 1.24677 D32 -2.98773 -0.00000 0.00000 -0.00001 -0.00001 -2.98775 D33 -2.99102 -0.00000 0.00000 -0.00001 -0.00001 -2.99103 D34 -0.82378 -0.00000 0.00000 -0.00001 -0.00001 -0.82379 D35 1.22488 -0.00000 0.00000 -0.00001 -0.00001 1.22487 D36 1.17607 -0.00000 0.00000 -0.00001 -0.00001 1.17606 D37 -2.93987 -0.00000 0.00000 -0.00001 -0.00001 -2.93988 D38 -0.89121 -0.00000 0.00000 -0.00001 -0.00001 -0.89122 D39 1.16809 -0.00000 0.00000 0.00000 0.00000 1.16809 D40 -0.91639 -0.00000 0.00000 0.00000 0.00000 -0.91638 D41 -3.01735 -0.00000 0.00000 -0.00000 -0.00000 -3.01735 D42 -3.06381 0.00000 0.00000 -0.00000 -0.00000 -3.06381 D43 1.13490 0.00000 0.00000 0.00000 0.00000 1.13490 D44 -0.96607 0.00000 0.00000 -0.00000 -0.00000 -0.96607 D45 -0.95781 0.00000 0.00000 0.00000 0.00000 -0.95780 D46 -3.04228 -0.00000 0.00000 0.00000 0.00000 -3.04228 D47 1.13994 -0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 -0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 -0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 -0.00000 -0.00000 -2.00722 D52 -0.98314 -0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 -0.00000 0.00000 -0.00001 -0.00001 2.16316 D54 1.12620 0.00000 0.00000 -0.00000 -0.00000 1.12619 D55 -0.97610 0.00000 0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 0.00000 0.00000 -0.00000 -0.00000 -3.06538 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02294 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 -0.00000 -0.00000 1.06339 D62 -1.02588 -0.00000 0.00000 -0.00000 -0.00000 -1.02589 D63 1.92460 -0.00000 0.00000 -0.00003 -0.00003 1.92457 D64 -1.24466 -0.00000 0.00000 -0.00003 -0.00003 -1.24470 D65 -2.17971 -0.00000 0.00000 -0.00003 -0.00003 -2.17974 D66 0.93421 -0.00000 0.00000 -0.00003 -0.00003 0.93418 D67 -0.11354 -0.00000 0.00000 -0.00003 -0.00003 -0.11357 D68 3.00039 -0.00000 0.00000 -0.00003 -0.00003 3.00035 D69 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D70 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D71 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D72 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D73 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00782 -0.00000 0.00000 0.00000 0.00000 0.00783 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12935 -0.00000 0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13870 0.00000 0.00000 -0.00000 -0.00000 -3.13870 D78 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D79 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D83 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D86 -3.13672 -0.00000 0.00000 -0.00001 -0.00001 -3.13673 D87 3.13967 0.00000 0.00000 0.00001 0.00001 3.13967 D88 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D89 -3.05756 -0.00000 0.00000 -0.00003 -0.00003 -3.05759 D90 0.08451 -0.00000 0.00000 -0.00003 -0.00003 0.08447 D91 0.08757 -0.00000 0.00000 -0.00004 -0.00004 0.08753 D92 -3.05355 -0.00000 0.00000 -0.00004 -0.00004 -3.05359 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13139 -0.00000 0.00000 -0.00000 -0.00000 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D112 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000051 0.000004 NO Predicted change in Energy=-8.759798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749608 -1.702293 2.570474 2 9 0 -3.565004 -1.114204 1.737611 3 9 0 -6.999083 -1.095576 -1.435185 4 8 0 -0.862143 0.280445 -1.255474 5 7 0 -2.126979 2.034443 0.725112 6 7 0 1.548488 -1.023534 0.234880 7 7 0 -1.823615 2.734452 -0.387989 8 7 0 -3.505557 3.733535 0.729362 9 7 0 8.645279 0.941789 -1.674460 10 6 0 -1.552607 -0.212103 -0.136543 11 6 0 -0.885698 -1.564364 0.263641 12 6 0 -1.427532 0.802200 1.023196 13 6 0 -3.028599 -0.454404 -0.474306 14 6 0 -0.803179 -2.516020 -0.930999 15 6 0 0.477807 -1.384727 0.873809 16 6 0 -3.962325 -0.889787 0.466335 17 6 0 -3.505760 -0.248673 -1.770255 18 6 0 2.649122 -0.969142 1.059423 19 6 0 -5.297601 -1.112405 0.175597 20 6 0 -4.837400 -0.458834 -2.113383 21 6 0 -3.131561 2.640516 1.374664 22 6 0 2.401412 -1.305499 2.367212 23 6 0 -5.712457 -0.887620 -1.128223 24 6 0 3.944262 -0.567405 0.492914 25 6 0 -2.680175 3.741458 -0.342021 26 6 0 5.121811 -0.587444 1.254844 27 6 0 4.012618 -0.151125 -0.844357 28 6 0 6.331142 -0.200145 0.703343 29 6 0 5.217129 0.237822 -1.407407 30 6 0 6.385666 0.216227 -0.634592 31 6 0 7.631359 0.616149 -1.208109 32 1 0 -1.529114 -2.009806 1.028748 33 1 0 -0.369393 1.031733 1.173198 34 1 0 -1.842833 0.403427 1.948701 35 1 0 -0.146156 -2.103307 -1.697956 36 1 0 -1.793746 -2.677162 -1.363980 37 1 0 -0.405001 -3.482843 -0.612504 38 1 0 -1.058670 1.234961 -1.317567 39 1 0 -2.798045 0.078684 -2.523526 40 1 0 -5.985815 -1.448964 0.941692 41 1 0 -5.195604 -0.296125 -3.123588 42 1 0 -3.545663 2.261258 2.298622 43 1 0 3.084233 -1.338127 3.204191 44 1 0 -2.700331 4.504361 -1.108225 45 1 0 5.100804 -0.913892 2.289306 46 1 0 3.102757 -0.136587 -1.433740 47 1 0 7.236257 -0.220228 1.300833 48 1 0 5.259488 0.559702 -2.442543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743891 4.675455 0.000000 4 O 4.600747 4.267208 6.291881 0.000000 5 N 5.063923 3.606529 6.180720 2.932412 0.000000 6 N 2.560063 5.330499 8.709494 3.119721 4.806309 7 N 5.921038 4.728929 6.523128 2.774727 1.349458 8 N 7.144533 4.951836 6.341159 4.780277 2.188015 9 N 9.346243 12.843689 15.778281 9.539601 11.090238 10 C 3.853415 2.894129 5.668430 1.404048 2.473726 11 C 2.831030 3.090941 6.362331 2.389892 3.834729 12 C 3.661488 2.958341 6.378666 2.405043 1.447931 13 C 5.010266 2.369735 4.135110 2.417387 2.906180 14 C 3.915816 4.088306 6.376605 2.815844 5.020146 15 C 1.747397 4.142904 7.830641 3.016970 4.300900 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250048 3.613555 3.610100 2.744754 3.652467 18 C 2.535535 6.252707 9.966289 4.387391 5.651940 19 C 6.530860 2.332763 2.343063 4.864287 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649717 21 C 5.945875 3.797042 6.067236 4.199741 1.341055 22 C 1.710911 6.002592 10.142563 5.127364 5.861572 23 C 7.490149 3.588300 1.338984 4.990603 4.982867 24 C 3.976185 7.631340 11.124448 5.184327 6.609349 25 C 7.062610 5.355861 6.576083 4.014753 2.087749 26 C 4.699993 8.716152 12.426204 6.546956 7.726569 27 C 4.971361 8.063153 11.067910 4.911065 6.703327 28 C 6.074220 9.991943 13.530336 7.470694 8.748352 29 C 6.288587 9.425761 12.288798 6.081320 7.855661 30 C 6.761533 10.315679 13.472687 7.274638 8.810212 31 C 8.186047 11.705979 14.731986 8.500266 10.048585 32 H 2.768404 2.334403 6.068554 3.302692 4.099462 33 H 3.267942 3.890442 7.435180 2.589534 2.072515 34 H 3.397265 2.305132 6.347016 3.353151 2.058671 35 H 4.379806 4.946713 6.931608 2.527984 5.188053 36 H 4.785285 3.898725 5.440773 3.102757 5.164743 37 H 3.825550 4.595553 7.061004 3.845092 5.932527 38 H 5.197518 4.597216 6.382299 0.976513 2.439875 39 H 6.458062 4.490935 4.495786 2.323011 3.850840 40 H 6.934193 2.570190 2.607899 5.836987 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446146 42 H 5.850897 3.421820 6.093912 4.874064 2.130738 43 H 2.446362 6.812734 11.102067 6.171083 6.684070 44 H 7.997341 6.357256 7.067210 4.608913 3.128953 45 H 4.430975 8.685662 12.661441 7.039079 7.961170 46 H 4.901273 7.447968 10.147257 3.990754 6.060045 47 H 6.773856 10.846991 14.522291 8.507024 9.648066 48 H 7.112383 9.906932 12.410773 6.241913 8.171217 6 7 8 9 10 6 N 0.000000 7 N 5.087386 0.000000 8 N 6.958275 2.252903 0.000000 9 N 7.607399 10.698896 12.697048 0.000000 10 C 3.226944 2.969656 4.486855 10.377549 0.000000 11 C 2.493709 4.447935 5.928600 10.043732 1.559976 12 C 3.579307 2.425268 3.605171 10.428727 1.545785 13 C 4.666538 3.410021 4.383508 11.818170 1.533410 14 C 3.019458 5.376207 7.008323 10.088732 2.549673 15 C 1.298094 4.884292 6.487269 8.866451 2.553123 16 C 5.517293 4.294073 4.653271 12.918566 2.574773 17 C 5.492395 3.693143 4.701709 12.209591 2.546597 18 C 1.376308 5.984729 7.752689 6.861463 4.433731 19 C 6.846922 5.213878 5.196270 14.214300 3.864318 20 C 6.827356 4.717728 5.237458 13.562338 3.841697 21 C 6.052043 2.196928 1.323246 12.283191 3.593644 22 C 2.313833 6.462444 7.935156 7.769896 4.806097 23 C 7.389036 5.365673 5.447578 14.484119 4.329446 24 C 2.452421 6.704227 8.605452 5.392099 5.544189 25 C 6.396839 1.322826 1.352472 11.742208 4.116342 26 C 3.741543 7.872283 9.663254 4.830548 6.828228 27 C 2.828036 6.526595 8.607563 4.831674 5.610388 28 C 4.875572 8.735154 10.594110 3.509015 7.928370 29 C 4.212725 7.539526 9.636963 3.509857 6.902670 30 C 5.068657 8.590376 10.586224 2.591064 7.965407 31 C 6.463134 9.724008 11.726158 1.162565 9.283291 32 H 3.327851 4.960026 6.081277 10.933321 2.142473 33 H 2.963584 2.729710 4.163202 9.454181 2.159293 34 H 4.058874 3.300632 3.916767 11.109349 2.193480 35 H 2.788115 5.285243 7.158644 9.303896 2.827148 36 H 4.057261 5.499001 6.957687 11.052893 2.764283 37 H 3.253057 6.381037 7.968072 10.129792 3.498754 38 H 3.782613 1.922948 4.052166 9.714934 1.932042 39 H 5.264602 3.544452 4.943662 11.507195 2.708018 40 H 7.579333 6.049209 5.749353 15.054197 4.727129 41 H 7.569096 5.295113 5.825774 13.971487 4.711786 42 H 6.403066 3.226026 2.152159 12.889741 4.002476 43 H 3.357720 7.319605 8.675936 7.741090 5.824836 44 H 7.100282 2.102367 2.149252 11.905267 4.950401 45 H 4.105074 8.271994 9.904618 5.631900 7.116539 46 H 2.446778 5.797033 7.957805 5.651583 4.833305 47 H 5.842283 9.677992 11.460602 3.491130 8.905630 48 H 4.842185 7.689023 9.846838 3.492781 7.233116 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523609 2.526852 0.000000 14 C 1.529583 3.901189 3.067788 0.000000 15 C 1.504566 2.904355 3.870116 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818034 4.486176 17 C 3.568263 3.636858 1.396242 3.626176 4.914315 18 C 3.671853 4.445005 5.903710 4.274692 2.218507 19 C 4.435866 4.400179 2.450247 4.836788 5.823829 20 C 4.742193 4.801618 2.440974 4.680276 6.167010 21 C 4.894823 2.531137 3.606636 6.109608 5.429638 22 C 3.911152 4.572699 6.187375 4.755308 2.436552 23 C 5.068814 5.083766 2.796136 5.176060 6.524922 24 C 4.937105 5.568949 7.040531 5.325676 3.581817 25 C 5.633713 3.474503 4.212381 6.559423 6.142382 26 C 6.166605 6.699154 8.332878 6.603243 4.727328 27 C 5.217126 5.830250 7.057454 5.365830 4.119316 28 C 7.357799 7.829688 9.436962 7.676775 5.974431 29 C 6.579116 7.097737 8.327178 6.637372 5.504343 30 C 7.539898 8.008601 9.439482 7.696267 6.304057 31 C 8.914086 9.331497 10.738680 9.001594 7.714350 32 H 1.094437 2.813846 2.631901 2.150312 2.107714 33 H 2.798854 1.093089 3.463272 4.147574 2.578112 34 H 2.761836 1.089980 2.830703 4.230452 3.120618 35 H 2.164542 4.181933 3.539022 1.090978 2.742200 36 H 2.170719 4.235408 2.693888 1.093006 3.440645 37 H 2.163160 4.699221 4.009216 1.093038 2.718560 38 H 3.219682 2.408840 2.728674 3.779492 3.745083 39 H 3.758321 3.870532 2.129939 3.639796 4.941119 40 H 5.146287 5.084519 3.426270 5.612958 6.464297 41 H 5.626460 5.709686 3.426319 5.387836 7.025086 42 H 5.084481 2.870896 3.915521 6.385457 5.613520 43 H 4.945540 5.449198 7.188812 5.796481 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979281 45 H 6.353316 6.867836 8.598597 6.913334 4.857717 46 H 4.563706 5.238451 6.214100 4.601171 3.711199 47 H 8.297507 8.728326 10.419848 8.653569 6.871322 48 H 7.042613 7.535674 8.578739 6.964248 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638470 6.812395 0.000000 19 C 1.384575 2.782637 7.997004 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738753 4.286952 6.822412 4.495988 4.968131 22 C 6.654570 7.289046 1.372883 8.007200 8.555289 23 C 2.367610 2.385367 8.643405 1.386571 1.385686 24 C 7.913202 7.792712 1.469597 9.263355 9.160904 25 C 4.872964 4.317706 7.249497 5.538848 5.043193 26 C 9.123305 9.148824 2.509597 10.488303 10.514152 27 C 8.115618 7.575804 2.480455 9.415123 8.945833 28 C 10.319266 10.143257 3.778283 11.676403 11.521163 29 C 9.436355 8.743977 3.759877 10.718608 10.103331 30 C 10.465000 9.967255 4.270428 11.786450 11.340183 31 C 11.810382 11.184782 5.698907 13.117185 12.547711 32 H 2.737018 3.852679 4.305993 3.966697 4.819052 33 H 4.135343 4.487778 3.623241 5.466239 5.743387 34 H 2.891723 4.125676 4.780421 4.168581 5.119712 35 H 4.551915 3.838207 4.086936 5.570410 4.988451 36 H 3.353728 2.998934 5.341282 4.134701 3.840106 37 H 4.532371 4.627629 4.294380 5.493415 5.571663 38 H 4.015977 2.897300 4.925025 5.070326 4.216760 39 H 3.351530 1.084177 6.603567 3.866747 2.148513 40 H 2.152476 3.866010 8.649059 1.083426 3.410674 41 H 3.841999 2.165488 8.915732 3.400197 1.084112 42 H 3.668784 4.780911 7.095524 4.354093 5.341655 43 H 7.573034 8.328266 2.219346 8.915069 9.581337 44 H 5.759227 4.866039 7.954532 6.319974 5.496427 45 H 9.244680 9.539155 2.743430 10.612916 10.879276 46 H 7.354793 6.618028 2.667358 8.608611 7.975703 47 H 11.249575 11.172435 4.654134 12.615852 12.549382 48 H 9.777752 8.828081 4.627650 11.004668 10.153468 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037183 8.844634 0.000000 24 C 7.818921 2.537354 9.797084 0.000000 25 C 2.088739 7.657300 5.589384 7.946483 0.000000 26 C 8.862971 3.025482 11.097319 1.402698 9.064235 27 C 7.984774 3.773956 9.757054 1.402233 7.758738 28 C 9.902665 4.408293 12.201456 2.424119 9.891049 29 C 9.122143 4.955588 10.990925 2.424830 8.705052 30 C 10.024565 5.215435 12.158402 2.801036 9.731512 31 C 11.252077 6.620272 13.428520 4.229534 10.809505 32 H 4.930821 4.211480 4.838614 5.685551 6.023370 33 H 3.202865 3.816501 6.126075 4.650554 3.870169 34 H 2.644789 4.594474 5.109624 6.045850 4.134127 35 H 6.391987 4.863351 5.725924 4.887783 6.513147 36 H 6.129243 5.779498 4.314434 6.389356 6.559637 37 H 6.991316 4.636323 5.930450 5.351432 7.578925 38 H 3.677033 5.657181 5.118490 5.617445 3.140620 39 H 4.676548 7.271151 3.372597 7.414516 4.264829 40 H 5.005804 8.508717 2.162031 9.979228 6.286148 41 H 5.754859 9.427745 2.144408 9.833100 5.510588 42 H 1.081211 6.934995 5.133585 8.207368 3.148501 43 H 7.603477 1.080668 9.816034 2.946979 8.462044 44 H 3.134424 8.477081 6.176307 8.510997 1.081432 45 H 9.013447 2.728762 11.340494 2.164409 9.441387 46 H 7.380119 4.038004 8.852423 2.146097 7.047934 47 H 10.755509 5.068600 13.191472 3.407417 10.804145 48 H 9.450427 5.897569 11.144764 3.408387 8.807611 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137916 8.072446 7.516547 8.388425 33 H 5.725533 4.967062 6.829015 6.204760 7.040169 34 H 7.068913 6.511145 8.290301 7.818821 8.626509 35 H 6.226423 4.672798 7.165448 5.859192 7.012537 36 H 7.684406 6.353325 8.742039 7.592851 8.706693 37 H 6.512755 5.538001 7.608099 6.788488 7.732837 38 H 6.938069 5.278553 7.794416 6.355156 7.544694 39 H 8.800223 7.018372 9.686717 8.094076 9.376969 40 H 11.145387 10.239288 12.382398 11.570197 12.582173 41 H 11.211807 9.487217 12.145801 10.566712 11.856789 42 H 9.183119 8.533787 10.303140 9.727048 10.555434 43 H 2.918082 4.319909 4.253430 5.319746 5.296389 44 H 9.627901 8.173546 10.343193 8.998835 10.058218 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788434 0.000000 33 H 8.357952 3.258340 0.000000 34 H 9.988545 2.601620 1.779663 0.000000 35 H 8.253795 3.058795 4.256975 4.739255 0.000000 36 H 9.985129 2.498107 4.714017 4.523969 1.776346 37 H 9.040993 2.475313 4.855039 4.871368 1.774353 38 H 8.712721 4.031752 2.592357 3.460472 3.481581 39 H 10.525762 4.311685 4.524646 4.584616 3.532020 40 H 13.939647 4.492695 6.144237 4.648625 6.441857 41 H 13.001242 5.798426 6.596810 6.120341 5.549348 42 H 11.829174 4.890914 3.587060 2.544329 6.824860 43 H 6.630531 5.144577 4.654965 5.374499 5.920469 44 H 11.039564 6.955053 4.764169 5.186305 7.108647 45 H 4.580027 6.837093 5.912208 7.075693 6.696533 46 H 4.596277 5.570190 4.496323 6.015927 3.806997 47 H 2.674027 8.950327 7.709060 9.123517 8.187719 48 H 2.674469 8.045952 6.706765 8.351672 6.071821 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980854 4.814776 0.000000 39 H 3.154021 4.697142 2.411792 0.000000 40 H 4.939436 6.139843 6.048509 4.950083 0.000000 41 H 4.509789 6.277786 4.766568 2.499770 4.298834 42 H 6.393110 7.164713 4.507244 5.345622 4.643420 43 H 6.815855 5.598368 6.650617 8.331583 9.348634 44 H 7.243036 8.325245 3.664403 4.647498 7.102017 45 H 7.999402 6.733045 7.454275 9.302708 11.181032 46 H 5.516804 4.916932 4.383162 6.004451 9.485101 47 H 9.730299 8.526098 8.819263 10.742546 13.283899 48 H 7.835094 7.195669 6.452958 8.072284 11.914052 41 42 43 44 45 41 H 0.000000 42 H 6.217949 0.000000 43 H 10.472930 7.598101 0.000000 44 H 5.773452 4.165658 9.284006 0.000000 45 H 11.648909 9.211028 2.254672 10.087536 0.000000 46 H 8.470173 7.992601 4.791080 7.437753 4.296216 47 H 13.195925 11.108697 4.702316 11.263262 2.453245 48 H 10.512146 10.144192 6.341853 8.983288 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758349 0.0625079 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1490811919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2135 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2329 1775. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002786 -0.000002007 2 9 0.000000439 -0.000002121 -0.000000418 3 9 -0.000000222 0.000001392 0.000000476 4 8 -0.000000348 0.000001371 0.000000695 5 7 0.000000182 -0.000000963 0.000002818 6 7 0.000000173 -0.000000036 -0.000001493 7 7 -0.000000228 0.000000385 0.000003750 8 7 0.000000134 -0.000000828 0.000005259 9 7 -0.000000365 0.000002204 -0.000000806 10 6 0.000000005 0.000000110 0.000000041 11 6 0.000000079 -0.000000343 -0.000001482 12 6 0.000000160 -0.000001167 0.000001466 13 6 -0.000000086 0.000000419 0.000000276 14 6 -0.000000114 0.000001003 -0.000002580 15 6 0.000000235 -0.000001262 -0.000001514 16 6 0.000000065 -0.000000698 0.000000019 17 6 -0.000000359 0.000001847 0.000000653 18 6 0.000000208 -0.000001153 -0.000001614 19 6 0.000000268 -0.000000395 0.000000186 20 6 -0.000000438 0.000002244 0.000000680 21 6 0.000000183 -0.000001782 0.000003876 22 6 0.000000620 -0.000002780 -0.000001982 23 6 -0.000000384 0.000001094 0.000000223 24 6 0.000000164 -0.000000440 -0.000001411 25 6 -0.000000250 0.000000210 0.000004793 26 6 0.000000245 -0.000001342 -0.000001698 27 6 -0.000000186 0.000001087 -0.000000985 28 6 0.000000225 -0.000000636 -0.000001512 29 6 -0.000000397 0.000001775 -0.000000889 30 6 -0.000000159 0.000000911 -0.000001104 31 6 -0.000000284 0.000001588 -0.000000918 32 1 0.000000266 -0.000001208 -0.000001856 33 1 0.000000240 -0.000001395 0.000001354 34 1 0.000000450 -0.000002328 0.000000972 35 1 -0.000000305 0.000001922 -0.000002278 36 1 -0.000000218 0.000001484 -0.000002556 37 1 -0.000000031 0.000000673 -0.000003767 38 1 -0.000000332 0.000001409 0.000001744 39 1 -0.000000588 0.000002749 0.000000818 40 1 0.000000205 -0.000001288 -0.000000227 41 1 -0.000000701 0.000003373 0.000000940 42 1 0.000000477 -0.000002790 0.000003486 43 1 0.000000752 -0.000003598 -0.000002132 44 1 -0.000000387 0.000001167 0.000005842 45 1 0.000000551 -0.000002474 -0.000002144 46 1 -0.000000334 0.000001720 -0.000000742 47 1 0.000000314 -0.000001279 -0.000001811 48 1 -0.000000562 0.000002954 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005842 RMS 0.000001599 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 0.000000042 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 21 22 75 DE= -1.86D-11 DEPred=-8.76D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00070 0.00243 0.00268 0.00360 0.00513 Eigenvalues --- 0.00564 0.00991 0.01249 0.01494 0.01530 Eigenvalues --- 0.01810 0.01915 0.01964 0.02075 0.02075 Eigenvalues --- 0.02136 0.02146 0.02166 0.02175 0.02188 Eigenvalues --- 0.02193 0.02207 0.02212 0.02238 0.02246 Eigenvalues --- 0.02254 0.02270 0.02277 0.02301 0.02482 Eigenvalues --- 0.02520 0.02547 0.02932 0.03889 0.04402 Eigenvalues --- 0.04864 0.04964 0.05516 0.05613 0.05692 Eigenvalues --- 0.05878 0.05942 0.06580 0.06763 0.07019 Eigenvalues --- 0.07360 0.08224 0.08602 0.09396 0.12276 Eigenvalues --- 0.14265 0.14987 0.15825 0.15966 0.15975 Eigenvalues --- 0.16003 0.16003 0.16009 0.16010 0.16016 Eigenvalues --- 0.16052 0.16084 0.16145 0.16945 0.17412 Eigenvalues --- 0.17909 0.18829 0.20254 0.21907 0.22196 Eigenvalues --- 0.22662 0.22774 0.23407 0.23885 0.24138 Eigenvalues --- 0.24256 0.24661 0.24890 0.25000 0.25006 Eigenvalues --- 0.25185 0.25758 0.25890 0.26631 0.27408 Eigenvalues --- 0.28077 0.28778 0.29415 0.30236 0.31043 Eigenvalues --- 0.32584 0.32957 0.33786 0.34453 0.34502 Eigenvalues --- 0.34550 0.34625 0.34814 0.35063 0.35383 Eigenvalues --- 0.35411 0.35439 0.35462 0.35480 0.35549 Eigenvalues --- 0.35572 0.35652 0.35715 0.35953 0.36052 Eigenvalues --- 0.36366 0.41269 0.42127 0.42450 0.42754 Eigenvalues --- 0.42977 0.44157 0.45312 0.45630 0.46431 Eigenvalues --- 0.46769 0.47135 0.47595 0.47677 0.47880 Eigenvalues --- 0.48922 0.49314 0.49451 0.50289 0.52766 Eigenvalues --- 0.53505 0.54346 0.56417 0.57334 0.61567 Eigenvalues --- 0.64514 0.67080 1.26411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.43381684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.02587766D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 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2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 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0.00142 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000456 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.980546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702349 2.570469 2 9 0 -3.564994 -1.114163 1.737632 3 9 0 -6.999102 -1.095560 -1.435132 4 8 0 -0.862145 0.280398 -1.255505 5 7 0 -2.126939 2.034445 0.725064 6 7 0 1.548477 -1.023544 0.234886 7 7 0 -1.823582 2.734427 -0.388056 8 7 0 -3.505486 3.733563 0.729307 9 7 0 8.645245 0.941903 -1.674414 10 6 0 -1.552604 -0.212123 -0.136558 11 6 0 -0.885707 -1.564385 0.263643 12 6 0 -1.427505 0.802198 1.023162 13 6 0 -3.028602 -0.454414 -0.474303 14 6 0 -0.803196 -2.516056 -0.930985 15 6 0 0.477799 -1.384753 0.873811 16 6 0 -3.962324 -0.889767 0.466356 17 6 0 -3.505771 -0.248706 -1.770252 18 6 0 2.649113 -0.969166 1.059426 19 6 0 -5.297605 -1.112376 0.175635 20 6 0 -4.837417 -0.458858 -2.113364 21 6 0 -3.131498 2.640549 1.374624 22 6 0 2.401409 -1.305550 2.367209 23 6 0 -5.712471 -0.887613 -1.128186 24 6 0 3.944249 -0.567407 0.492923 25 6 0 -2.680124 3.741449 -0.342092 26 6 0 5.121814 -0.587539 1.254825 27 6 0 4.012583 -0.151008 -0.844312 28 6 0 6.331140 -0.200210 0.703333 29 6 0 5.217089 0.237969 -1.407352 30 6 0 6.385642 0.216284 -0.634565 31 6 0 7.631330 0.616237 -1.208072 32 1 0 -1.529128 -2.009811 1.028755 33 1 0 -0.369361 1.031720 1.173150 34 1 0 -1.842802 0.403445 1.948678 35 1 0 -0.146167 -2.103360 -1.697945 36 1 0 -1.793764 -2.677193 -1.363966 37 1 0 -0.405029 -3.482880 -0.612476 38 1 0 -1.058662 1.234914 -1.317612 39 1 0 -2.798060 0.078627 -2.523536 40 1 0 -5.985817 -1.448910 0.941743 41 1 0 -5.195629 -0.296167 -3.123569 42 1 0 -3.545589 2.261316 2.298598 43 1 0 3.084231 -1.338184 3.204186 44 1 0 -2.700281 4.504337 -1.108310 45 1 0 5.100823 -0.914088 2.289256 46 1 0 3.102709 -0.136400 -1.433674 47 1 0 7.236268 -0.220366 1.300801 48 1 0 5.259431 0.559943 -2.442461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600772 4.267208 6.291881 0.000000 5 N 5.063957 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330483 8.709492 3.119716 4.806272 7 N 5.921077 4.728923 6.523126 2.774724 1.349457 8 N 7.144565 4.951838 6.341181 4.780280 2.188015 9 N 9.346241 12.843652 15.778280 9.539578 11.090135 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362329 2.389893 3.834729 12 C 3.661519 2.958338 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088319 6.376616 2.815838 5.020145 15 C 1.747397 4.142895 7.830638 3.016979 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252689 9.966286 4.387397 5.651916 19 C 6.530854 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133426 4.649723 21 C 5.945904 3.797045 6.067256 4.199744 1.341055 22 C 1.710911 6.002579 10.142558 5.127384 5.861581 23 C 7.490145 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631315 11.124445 5.184322 6.609300 25 C 7.062648 5.355858 6.576090 4.014754 2.087749 26 C 4.699993 8.716139 12.426205 6.546972 7.726569 27 C 4.971359 8.063112 11.067902 4.911025 6.703199 28 C 6.074220 9.991924 13.530337 7.470701 8.748328 29 C 6.288585 9.425718 12.288791 6.081278 7.855525 30 C 6.761531 10.315647 13.472684 7.274620 8.810127 31 C 8.186045 11.705944 14.731983 8.500244 10.048489 32 H 2.768400 2.334404 6.068543 3.302691 4.099466 33 H 3.267984 3.890439 7.435181 2.589534 2.072515 34 H 3.397289 2.305129 6.347016 3.353151 2.058671 35 H 4.379792 4.946724 6.931627 2.527979 5.188050 36 H 4.785272 3.898747 5.440787 3.102744 5.164745 37 H 3.825522 4.595564 7.061009 3.845088 5.932526 38 H 5.197550 4.597214 6.382299 0.976513 2.439875 39 H 6.458072 4.490934 4.495786 2.323011 3.850848 40 H 6.934183 2.570190 2.607899 5.836987 5.203043 41 H 8.351361 5.192241 2.596606 4.754069 5.446154 42 H 5.850919 3.421829 6.093940 4.874069 2.130738 43 H 2.446363 6.812721 11.102061 6.171105 6.684083 44 H 7.997380 6.357252 7.067215 4.608912 3.128953 45 H 4.430974 8.685661 12.661445 7.039113 7.961224 46 H 4.901270 7.447917 10.147244 3.990680 6.059862 47 H 6.773856 10.846979 14.522295 8.507042 9.648072 48 H 7.112380 9.906881 12.410763 6.241851 8.171036 6 7 8 9 10 6 N 0.000000 7 N 5.087356 0.000000 8 N 6.958237 2.252903 0.000000 9 N 7.607399 10.698795 12.696909 0.000000 10 C 3.226930 2.969653 4.486860 10.377519 0.000000 11 C 2.493709 4.447933 5.928603 10.043734 1.559975 12 C 3.579271 2.425268 3.605171 10.428649 1.545785 13 C 4.666530 3.410018 4.383520 11.818150 1.533410 14 C 3.019472 5.376201 7.008329 10.088766 2.549673 15 C 1.298095 4.884292 6.487264 8.866451 2.553124 16 C 5.517282 4.294068 4.653281 12.918542 2.574774 17 C 5.492393 3.693144 4.701729 12.209584 2.546597 18 C 1.376308 5.984715 7.752659 6.861462 4.433725 19 C 6.846915 5.213873 5.196284 14.214282 3.864318 20 C 6.827356 4.717728 5.237481 13.562337 3.841697 21 C 6.052003 2.196928 1.323246 12.283066 3.593650 22 C 2.313833 6.462464 7.935161 7.769894 4.806105 23 C 7.389033 5.365671 5.447599 14.484112 4.329446 24 C 2.452421 6.704186 8.605392 5.392099 5.544174 25 C 6.396806 1.322826 1.352472 11.742084 4.116343 26 C 3.741539 7.872297 9.663250 4.830548 6.828231 27 C 2.828039 6.526464 8.607411 4.831675 5.610344 28 C 4.875570 8.735143 10.594076 3.509015 7.928365 29 C 4.212728 7.539385 9.636794 3.509858 6.902626 30 C 5.068657 8.590296 10.586114 2.591064 7.965381 31 C 6.463134 9.723915 11.726032 1.162565 9.283262 32 H 3.327853 4.960026 6.081283 10.933325 2.142473 33 H 2.963537 2.729714 4.163200 9.454090 2.159293 34 H 4.058837 3.300632 3.916767 11.109270 2.193480 35 H 2.788127 5.285236 7.158648 9.303929 2.827149 36 H 4.057272 5.498993 6.957699 11.052925 2.764282 37 H 3.253082 6.381032 7.968078 10.129851 3.498754 38 H 3.782599 1.922945 4.052168 9.714885 1.932041 39 H 5.264604 3.544455 4.943682 11.507193 2.708018 40 H 7.579325 6.049204 5.749365 15.054176 4.727129 41 H 7.569099 5.295114 5.825801 13.971495 4.711786 42 H 6.403024 3.226026 2.152159 12.889612 4.002484 43 H 3.357720 7.319631 8.675945 7.741086 5.824846 44 H 7.100252 2.102367 2.149252 11.905140 4.950400 45 H 4.105067 8.272064 9.904678 5.631901 7.116559 46 H 2.446784 5.796836 7.957596 5.651584 4.833237 47 H 5.842280 9.678013 11.460603 3.491130 8.905635 48 H 4.842189 7.688826 9.846611 3.492782 7.233056 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901187 3.067794 0.000000 15 C 1.504566 2.904349 3.870114 2.485574 0.000000 16 C 3.156228 3.098078 1.395066 3.818045 4.486170 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444981 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836800 5.823824 20 C 4.742190 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606648 6.109615 5.429631 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524920 24 C 4.937105 5.568906 7.040521 5.325691 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142381 26 C 6.166602 6.699150 8.332880 6.603233 4.727325 27 C 5.217130 5.830147 7.057425 5.365882 4.119317 28 C 7.357797 7.829666 9.436960 7.676776 5.974429 29 C 6.579120 7.097632 8.327148 6.637425 5.504344 30 C 7.539899 8.008534 9.439465 7.696294 6.304057 31 C 8.914088 9.331424 10.738661 9.001625 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761835 1.089980 2.830703 4.230453 3.120607 35 H 2.164542 4.181928 3.539033 1.090978 2.742199 36 H 2.170719 4.235409 2.693895 1.093007 3.440646 37 H 2.163160 4.699220 4.009218 1.093039 2.718561 38 H 3.219682 2.408841 2.728674 3.779487 3.745091 39 H 3.758318 3.870536 2.129939 3.639792 4.941123 40 H 5.146288 5.084518 3.426270 5.612973 6.464291 41 H 5.626456 5.709689 3.426319 5.387838 7.025087 42 H 5.084486 2.870896 3.915539 6.385469 5.613509 43 H 4.945540 5.449207 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009887 7.274359 6.979282 45 H 6.353308 6.867874 8.598610 6.913298 4.857712 46 H 4.563714 5.238305 6.214056 4.601255 3.711202 47 H 8.297503 8.728326 10.419852 8.653557 6.871319 48 H 7.042619 7.535539 8.578698 6.964322 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638459 6.812397 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738764 4.286970 6.822379 4.496002 4.968153 22 C 6.654563 7.289052 1.372883 8.007192 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792711 1.469597 9.263344 9.160905 25 C 4.872965 4.317715 7.249477 5.538850 5.043203 26 C 9.123300 9.148833 2.509596 10.488299 10.514160 27 C 8.115588 7.575788 2.480454 9.415101 8.945824 28 C 10.319256 10.143264 3.778282 11.676396 11.521169 29 C 9.436323 8.743960 3.759877 10.718585 10.103322 30 C 10.464979 9.967250 4.270427 11.786434 11.340182 31 C 11.810358 11.184775 5.698906 13.117168 12.547710 32 H 2.737013 3.852669 4.305993 3.966690 4.819040 33 H 4.135342 4.487781 3.623212 5.466239 5.743389 34 H 2.891721 4.125677 4.780391 4.168580 5.119714 35 H 4.551930 3.838218 4.086940 5.570428 4.988466 36 H 3.353747 2.998931 5.341287 4.134721 3.840108 37 H 4.532379 4.627627 4.294392 5.493424 5.571664 38 H 4.015976 2.897301 4.925026 5.070324 4.216761 39 H 3.351529 1.084177 6.603574 3.866747 2.148513 40 H 2.152476 3.866009 8.649047 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668802 4.780934 7.095484 4.354117 5.341682 43 H 7.573027 8.328273 2.219346 8.915060 9.581339 44 H 5.759226 4.866045 7.954517 6.319974 5.496434 45 H 9.244685 9.539172 2.743428 10.612917 10.879288 46 H 7.354751 6.617999 2.667358 8.608581 7.975685 47 H 11.249572 11.172448 4.654133 12.615849 12.549394 48 H 9.777712 8.828055 4.627650 11.004639 10.153453 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037202 8.844631 0.000000 24 C 7.818860 2.537353 9.797080 0.000000 25 C 2.088739 7.657316 5.589390 7.946434 0.000000 26 C 8.862961 3.025483 11.097321 1.402697 9.064244 27 C 7.984633 3.773953 9.757041 1.402233 7.758593 28 C 9.902629 4.408293 12.201457 2.424119 9.891030 29 C 9.121989 4.955585 10.990912 2.424830 8.704891 30 C 10.024463 5.215433 12.158396 2.801036 9.731416 31 C 11.251960 6.620270 13.428513 4.229534 10.809392 32 H 4.930828 4.211479 4.838603 5.685552 6.023372 33 H 3.202862 3.816513 6.126076 4.650500 3.870170 34 H 2.644789 4.594470 5.109624 6.045804 4.134127 35 H 6.391991 4.863344 5.725942 4.887797 6.513146 36 H 6.129256 5.779493 4.314447 6.389369 6.559636 37 H 6.991322 4.636312 5.930456 5.351460 7.578924 38 H 3.677036 5.657204 5.118490 5.617430 3.140620 39 H 4.676566 7.271163 3.372597 7.414521 4.264841 40 H 5.005816 8.508705 2.162030 9.979213 6.286148 41 H 5.754882 9.427750 2.144408 9.833105 5.510600 42 H 1.081211 6.934985 5.133613 8.207302 3.148502 43 H 7.603480 1.080668 9.816029 2.946977 8.462066 44 H 3.134424 8.477102 6.176310 8.510952 1.081432 45 H 9.013496 2.728765 11.340500 2.164408 9.441459 46 H 7.379926 4.038000 8.852403 2.146097 7.047724 47 H 10.755504 5.068601 13.191476 3.407417 10.804162 48 H 9.450225 5.897565 11.144746 3.408387 8.807387 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137922 8.072445 7.516553 8.388428 33 H 5.725529 4.966934 6.828989 6.204632 7.040088 34 H 7.068902 6.511049 8.290272 7.818721 8.626441 35 H 6.226411 4.672854 7.165446 5.859247 7.012564 36 H 7.684397 6.353371 8.742038 7.592899 8.706717 37 H 6.512743 5.538088 7.608104 6.788576 7.732886 38 H 6.938088 5.278477 7.794420 6.355077 7.544656 39 H 8.800239 7.018361 9.686729 8.094064 9.376969 40 H 11.145378 10.239264 12.382387 11.570173 12.582154 41 H 11.211818 9.487215 12.145813 10.566712 11.856795 42 H 9.183099 8.533648 10.303094 9.726897 10.555328 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627917 8.173400 10.343180 8.998670 10.058123 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357864 3.258346 0.000000 34 H 9.988470 2.601626 1.779663 0.000000 35 H 8.253825 3.058795 4.256962 4.739252 0.000000 36 H 9.985158 2.498108 4.714013 4.523975 1.776346 37 H 9.041049 2.475312 4.855033 4.871369 1.774353 38 H 8.712676 4.031752 2.592358 3.460473 3.481577 39 H 10.525761 4.311675 4.524649 4.584618 3.532026 40 H 13.939627 4.492689 6.144237 4.648624 6.441876 41 H 13.001249 5.798414 6.596813 6.120343 5.549362 42 H 11.829054 4.890925 3.587055 2.544329 6.824868 43 H 6.630527 5.144576 4.654981 5.374498 5.920461 44 H 11.039450 6.955054 4.764170 5.186305 7.108645 45 H 4.580028 6.837084 5.912256 7.075720 6.696494 46 H 4.596277 5.570201 4.496143 6.015797 3.807094 47 H 2.674027 8.950323 7.709060 9.123509 8.187704 48 H 2.674469 8.045962 6.706603 8.351546 6.071900 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980842 4.814773 0.000000 39 H 3.154007 4.697135 2.411795 0.000000 40 H 4.939461 6.139855 6.048508 4.950082 0.000000 41 H 4.509786 6.277784 4.766569 2.499769 4.298834 42 H 6.393132 7.164723 4.507247 5.345643 4.643441 43 H 6.815849 5.598355 6.650644 8.331597 9.348619 44 H 7.243032 8.325243 3.664402 4.647508 7.102015 45 H 7.999369 6.732990 7.454325 9.302731 11.181029 46 H 5.516878 4.917065 4.383033 6.004424 9.485071 47 H 9.730286 8.526081 8.819286 10.742565 13.283891 48 H 7.835162 7.195789 6.452842 8.072261 11.914022 41 42 43 44 45 41 H 0.000000 42 H 6.217977 0.000000 43 H 10.472935 7.598092 0.000000 44 H 5.773462 4.165658 9.284032 0.000000 45 H 11.648923 9.211065 2.254684 10.087616 0.000000 46 H 8.470164 7.992418 4.791072 7.437539 4.296215 47 H 13.195941 11.108680 4.702319 11.263287 2.453247 48 H 10.512141 10.143997 6.341845 8.983052 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502430386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2268 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3529 230. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003039 -0.000001973 2 9 0.000000420 -0.000002149 -0.000000295 3 9 -0.000000185 0.000001401 0.000000468 4 8 -0.000000291 0.000001368 0.000000580 5 7 0.000000230 -0.000001052 0.000002931 6 7 0.000000109 -0.000000279 -0.000001507 7 7 -0.000000229 0.000000326 0.000003680 8 7 -0.000000130 -0.000000958 0.000005172 9 7 -0.000000318 0.000002191 -0.000000857 10 6 -0.000000007 0.000000163 0.000000261 11 6 0.000000095 -0.000000439 -0.000001452 12 6 0.000000201 -0.000001225 0.000001439 13 6 -0.000000053 0.000000437 0.000000219 14 6 -0.000000084 0.000000975 -0.000002646 15 6 0.000000230 -0.000000914 -0.000001570 16 6 0.000000011 -0.000000680 -0.000000081 17 6 -0.000000428 0.000001878 0.000000589 18 6 0.000000223 -0.000001207 -0.000001635 19 6 0.000000170 -0.000000409 0.000000108 20 6 -0.000000427 0.000002248 0.000000703 21 6 0.000000249 -0.000001652 0.000003771 22 6 0.000000552 -0.000002566 -0.000001895 23 6 -0.000000354 0.000001068 0.000000318 24 6 0.000000140 -0.000000430 -0.000001426 25 6 -0.000000138 0.000000370 0.000005018 26 6 0.000000359 -0.000001290 -0.000001663 27 6 -0.000000176 0.000001079 -0.000001124 28 6 0.000000217 -0.000000597 -0.000001543 29 6 -0.000000295 0.000001729 -0.000000798 30 6 -0.000000074 0.000000966 -0.000001207 31 6 -0.000000538 0.000001505 -0.000000767 32 1 0.000000326 -0.000001211 -0.000001856 33 1 0.000000227 -0.000001412 0.000001349 34 1 0.000000466 -0.000002289 0.000000925 35 1 -0.000000318 0.000001906 -0.000002265 36 1 -0.000000200 0.000001491 -0.000002528 37 1 -0.000000042 0.000000672 -0.000003777 38 1 -0.000000383 0.000001441 0.000001742 39 1 -0.000000549 0.000002789 0.000000830 40 1 0.000000251 -0.000001300 -0.000000205 41 1 -0.000000715 0.000003376 0.000000925 42 1 0.000000478 -0.000002753 0.000003446 43 1 0.000000775 -0.000003582 -0.000002131 44 1 -0.000000395 0.000001166 0.000005851 45 1 0.000000556 -0.000002458 -0.000002129 46 1 -0.000000307 0.000001696 -0.000000740 47 1 0.000000288 -0.000001272 -0.000001795 48 1 -0.000000586 0.000002921 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001598 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 0.000000044 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 21 22 76 DE= -2.27D-12 DEPred=-2.98D-11 R= 7.63D-02 Trust test= 7.63D-02 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00085 0.00128 0.00266 0.00368 0.00507 Eigenvalues --- 0.00574 0.00989 0.01250 0.01499 0.01531 Eigenvalues --- 0.01813 0.01916 0.01964 0.02074 0.02076 Eigenvalues --- 0.02136 0.02146 0.02168 0.02175 0.02191 Eigenvalues --- 0.02193 0.02208 0.02212 0.02238 0.02244 Eigenvalues --- 0.02253 0.02270 0.02277 0.02302 0.02482 Eigenvalues --- 0.02520 0.02545 0.02933 0.03887 0.04302 Eigenvalues --- 0.04851 0.04968 0.05523 0.05618 0.05697 Eigenvalues --- 0.05898 0.05943 0.06581 0.06766 0.07023 Eigenvalues --- 0.07337 0.08219 0.08655 0.09406 0.12358 Eigenvalues --- 0.14593 0.15173 0.15815 0.15964 0.15975 Eigenvalues --- 0.16002 0.16003 0.16009 0.16011 0.16017 Eigenvalues --- 0.16053 0.16088 0.16145 0.17019 0.17466 Eigenvalues --- 0.17921 0.18826 0.20407 0.22032 0.22270 Eigenvalues --- 0.22742 0.22904 0.23429 0.23926 0.24241 Eigenvalues --- 0.24296 0.24670 0.24873 0.24993 0.25007 Eigenvalues --- 0.25189 0.25765 0.25897 0.26683 0.27523 Eigenvalues --- 0.28122 0.28855 0.29444 0.30380 0.31168 Eigenvalues --- 0.32628 0.33025 0.34066 0.34455 0.34520 Eigenvalues --- 0.34554 0.34636 0.34817 0.35105 0.35398 Eigenvalues --- 0.35413 0.35437 0.35479 0.35531 0.35557 Eigenvalues --- 0.35578 0.35662 0.35740 0.36006 0.36057 Eigenvalues --- 0.36444 0.41385 0.42273 0.42465 0.42832 Eigenvalues --- 0.42964 0.44414 0.45343 0.45630 0.46456 Eigenvalues --- 0.46777 0.47274 0.47604 0.47679 0.47947 Eigenvalues --- 0.48961 0.49361 0.49797 0.50386 0.52766 Eigenvalues --- 0.53514 0.54454 0.56422 0.57418 0.61978 Eigenvalues --- 0.64481 0.67163 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.20403858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55308 0.44692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 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D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 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=-1.729549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702345 2.570465 2 9 0 -3.564996 -1.114174 1.737626 3 9 0 -6.999098 -1.095558 -1.435145 4 8 0 -0.862145 0.280411 -1.255498 5 7 0 -2.126946 2.034443 0.725081 6 7 0 1.548479 -1.023542 0.234882 7 7 0 -1.823591 2.734434 -0.388034 8 7 0 -3.505501 3.733555 0.729332 9 7 0 8.645253 0.941875 -1.674425 10 6 0 -1.552605 -0.212118 -0.136556 11 6 0 -0.885705 -1.564381 0.263638 12 6 0 -1.427509 0.802196 1.023172 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803192 -2.516046 -0.930995 15 6 0 0.477800 -1.384750 0.873806 16 6 0 -3.962325 -0.889771 0.466349 17 6 0 -3.505769 -0.248694 -1.770253 18 6 0 2.649115 -0.969163 1.059424 19 6 0 -5.297604 -1.112381 0.175624 20 6 0 -4.837414 -0.458847 -2.113369 21 6 0 -3.131510 2.640539 1.374642 22 6 0 2.401409 -1.305545 2.367206 23 6 0 -5.712468 -0.887611 -1.128195 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680137 3.741452 -0.342065 26 6 0 5.121808 -0.587487 1.254838 27 6 0 4.012596 -0.151064 -0.844332 28 6 0 6.331135 -0.200166 0.703344 29 6 0 5.217104 0.237905 -1.407374 30 6 0 6.385648 0.216270 -0.634572 31 6 0 7.631337 0.616215 -1.208080 32 1 0 -1.529125 -2.009812 1.028748 33 1 0 -0.369366 1.031719 1.173162 34 1 0 -1.842807 0.403436 1.948685 35 1 0 -0.146163 -2.103345 -1.697952 36 1 0 -1.793760 -2.677181 -1.363977 37 1 0 -0.405025 -3.482871 -0.612491 38 1 0 -1.058666 1.234927 -1.317601 39 1 0 -2.798057 0.078645 -2.523534 40 1 0 -5.985817 -1.448922 0.941729 41 1 0 -5.195624 -0.296150 -3.123573 42 1 0 -3.545601 2.261298 2.298612 43 1 0 3.084231 -1.338183 3.204184 44 1 0 -2.700294 4.504345 -1.108278 45 1 0 5.100808 -0.913987 2.289284 46 1 0 3.102729 -0.136494 -1.433705 47 1 0 7.236256 -0.220281 1.300824 48 1 0 5.259454 0.559834 -2.442496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063949 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709492 3.119717 4.806279 7 N 5.921070 4.728922 6.523125 2.774725 1.349457 8 N 7.144558 4.951835 6.341177 4.780280 2.188015 9 N 9.346242 12.843661 15.778280 9.539584 11.090159 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088318 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830639 3.016978 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252692 9.966286 4.387396 5.651919 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945897 3.797043 6.067253 4.199744 1.341055 22 C 1.710911 6.002581 10.142559 5.127380 5.861578 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631321 11.124446 5.184324 6.609309 25 C 7.062641 5.355856 6.576087 4.014754 2.087749 26 C 4.699993 8.716137 12.426203 6.546963 7.726552 27 C 4.971360 8.063126 11.067906 4.911042 6.703244 28 C 6.074220 9.991925 13.530335 7.470695 8.748319 29 C 6.288586 9.425732 12.288795 6.081294 7.855570 30 C 6.761532 10.315654 13.472685 7.274625 8.810146 31 C 8.186046 11.705952 14.731984 8.500250 10.048511 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267976 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946724 6.931625 2.527982 5.188052 36 H 4.785275 3.898745 5.440785 3.102745 5.164744 37 H 3.825527 4.595562 7.061007 3.845090 5.932526 38 H 5.197545 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934185 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850912 3.421826 6.093937 4.874069 2.130738 43 H 2.446362 6.812723 11.102061 6.171101 6.684080 44 H 7.997373 6.357251 7.067211 4.608913 3.128953 45 H 4.430975 8.685653 12.661441 7.039097 7.961182 46 H 4.901271 7.447937 10.147252 3.990714 6.059937 47 H 6.773856 10.846976 14.522291 8.507031 9.648047 48 H 7.112382 9.906899 12.410769 6.241876 8.171103 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698821 12.696943 0.000000 10 C 3.226933 2.969654 4.486859 10.377526 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428666 1.545785 13 C 4.666532 3.410017 4.383517 11.818155 1.533410 14 C 3.019469 5.376203 7.008329 10.088757 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294067 4.653278 12.918547 2.574774 17 C 5.492393 3.693143 4.701727 12.209586 2.546597 18 C 1.376308 5.984718 7.752664 6.861463 4.433726 19 C 6.846916 5.213872 5.196280 14.214286 3.864318 20 C 6.827356 4.717727 5.237478 13.562338 3.841697 21 C 6.052011 2.196928 1.323246 12.283095 3.593649 22 C 2.313833 6.462461 7.935158 7.769895 4.806103 23 C 7.389034 5.365670 5.447594 14.484114 4.329446 24 C 2.452421 6.704196 8.605404 5.392099 5.544177 25 C 6.396814 1.322826 1.352472 11.742115 4.116343 26 C 3.741541 7.872277 9.663230 4.830548 6.828225 27 C 2.828037 6.526514 8.607466 4.831674 5.610360 28 C 4.875571 8.735132 10.594066 3.509015 7.928362 29 C 4.212726 7.539436 9.636852 3.509857 6.902641 30 C 5.068657 8.590316 10.586139 2.591064 7.965387 31 C 6.463134 9.723939 11.726062 1.162565 9.283269 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963545 2.729714 4.163201 9.454110 2.159293 34 H 4.058843 3.300632 3.916767 11.109286 2.193480 35 H 2.788124 5.285240 7.158650 9.303919 2.827150 36 H 4.057270 5.498994 6.957696 11.052916 2.764282 37 H 3.253079 6.381034 7.968077 10.129838 3.498754 38 H 3.782604 1.922947 4.052169 9.714899 1.932041 39 H 5.264603 3.544454 4.943680 11.507193 2.708017 40 H 7.579327 6.049203 5.749361 15.054181 4.727129 41 H 7.569098 5.295113 5.825798 13.971493 4.711786 42 H 6.403031 3.226026 2.152159 12.889640 4.002482 43 H 3.357720 7.319628 8.675943 7.741089 5.824844 44 H 7.100260 2.102367 2.149253 11.905174 4.950400 45 H 4.105072 8.272020 9.904628 5.631900 7.116546 46 H 2.446779 5.796920 7.957683 5.651584 4.833265 47 H 5.842282 9.677985 11.460574 3.491130 8.905627 48 H 4.842186 7.688903 9.846696 3.492782 7.233078 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572703 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568913 7.040524 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699138 8.332875 6.603244 4.727327 27 C 5.217127 5.830182 7.057436 5.365862 4.119316 28 C 7.357798 7.829660 9.436957 7.676782 5.974430 29 C 6.579118 7.097666 8.327159 6.637405 5.504343 30 C 7.539898 8.008548 9.439469 7.696287 6.304057 31 C 8.914087 9.331440 10.738666 9.001617 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353314 6.867842 8.598601 6.913321 4.857715 46 H 4.563709 5.238363 6.214075 4.601218 3.711200 47 H 8.297506 8.728309 10.419846 8.653570 6.871321 48 H 7.042615 7.535587 8.578714 6.964292 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286968 6.822384 4.496000 4.968150 22 C 6.654564 7.289050 1.372883 8.007193 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792711 1.469597 9.263346 9.160905 25 C 4.872963 4.317714 7.249481 5.538847 5.043200 26 C 9.123297 9.148827 2.509597 10.488297 10.514155 27 C 8.115599 7.575796 2.480454 9.415109 8.945829 28 C 10.319255 10.143259 3.778283 11.676395 11.521166 29 C 9.436334 8.743968 3.759877 10.718593 10.103327 30 C 10.464984 9.967251 4.270427 11.786437 11.340182 31 C 11.810364 11.184777 5.698906 13.117172 12.547711 32 H 2.737014 3.852670 4.305994 3.966691 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780394 4.168581 5.119715 35 H 4.551929 3.838218 4.086938 5.570427 4.988465 36 H 3.353745 2.998931 5.341286 4.134719 3.840107 37 H 4.532377 4.627627 4.294392 5.493422 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668798 4.780932 7.095489 4.354113 5.341680 43 H 7.573028 8.328272 2.219346 8.915061 9.581339 44 H 5.759224 4.866043 7.954520 6.319971 5.496432 45 H 9.244677 9.539163 2.743429 10.612912 10.879281 46 H 7.354769 6.618013 2.667357 8.608594 7.975696 47 H 11.249567 11.172440 4.654134 12.615846 12.549387 48 H 9.777727 8.828067 4.627650 11.004651 10.153461 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037199 8.844631 0.000000 24 C 7.818871 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589388 7.946445 0.000000 26 C 8.862943 3.025482 11.097318 1.402697 9.064224 27 C 7.984682 3.773954 9.757047 1.402233 7.758648 28 C 9.902620 4.408293 12.201454 2.424119 9.891018 29 C 9.122040 4.955586 10.990918 2.424830 8.704948 30 C 10.024485 5.215434 12.158397 2.801036 9.731439 31 C 11.251987 6.620271 13.428515 4.229534 10.809420 32 H 4.930825 4.211479 4.838605 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650509 3.870171 34 H 2.644789 4.594468 5.109626 6.045811 4.134127 35 H 6.391992 4.863344 5.725940 4.887793 6.513149 36 H 6.129254 5.779495 4.314444 6.389366 6.559635 37 H 6.991320 4.636315 5.930454 5.351456 7.578925 38 H 3.677036 5.657201 5.118488 5.617436 3.140621 39 H 4.676565 7.271160 3.372597 7.414520 4.264840 40 H 5.005813 8.508707 2.162030 9.979217 6.286146 41 H 5.754880 9.427749 2.144408 9.833104 5.510598 42 H 1.081211 6.934983 5.133610 8.207313 3.148502 43 H 7.603478 1.080668 9.816030 2.946978 8.462063 44 H 3.134424 8.477098 6.176307 8.510963 1.081432 45 H 9.013450 2.728763 11.340495 2.164408 9.441410 46 H 7.380004 4.038002 8.852413 2.146097 7.047814 47 H 10.755477 5.068601 13.191471 3.407417 10.804131 48 H 9.450299 5.897568 11.144755 3.408387 8.807474 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725513 4.966976 6.828981 6.204672 7.040105 34 H 7.068890 6.511080 8.290267 7.818751 8.626454 35 H 6.226420 4.672831 7.165451 5.859225 7.012556 36 H 7.684406 6.353352 8.742044 7.592880 8.706710 37 H 6.512761 5.538057 7.608116 6.788546 7.732876 38 H 6.938076 5.278509 7.794412 6.355108 7.544667 39 H 8.800232 7.018368 9.686724 8.094070 9.376969 40 H 11.145377 10.239273 12.382387 11.570181 12.582159 41 H 11.211814 9.487218 12.145809 10.566714 11.856794 42 H 9.183083 8.533694 10.303086 9.726944 10.555350 43 H 2.918083 4.319907 4.253430 5.319743 5.296388 44 H 9.627895 8.173457 10.343167 8.998731 10.058147 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357883 3.258345 0.000000 34 H 9.988485 2.601624 1.779663 0.000000 35 H 8.253816 3.058795 4.256964 4.739253 0.000000 36 H 9.985150 2.498109 4.714012 4.523974 1.776346 37 H 9.041037 2.475312 4.855034 4.871368 1.774353 38 H 8.712689 4.031751 2.592359 3.460473 3.481579 39 H 10.525761 4.311676 4.524648 4.584619 3.532027 40 H 13.939632 4.492691 6.144238 4.648626 6.441875 41 H 13.001248 5.798416 6.596812 6.120344 5.549361 42 H 11.829079 4.890921 3.587055 2.544328 6.824867 43 H 6.630529 5.144576 4.654978 5.374497 5.920460 44 H 11.039480 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837090 5.912218 7.075691 6.696516 46 H 4.596277 5.570195 4.496212 6.015847 3.807050 47 H 2.674027 8.950327 7.709039 9.123493 8.187716 48 H 2.674470 8.045957 6.706659 8.351589 6.071867 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154007 4.697136 2.411792 0.000000 40 H 4.939457 6.139852 6.048506 4.950083 0.000000 41 H 4.509786 6.277783 4.766566 2.499769 4.298833 42 H 6.393128 7.164720 4.507247 5.345642 4.643438 43 H 6.815850 5.598357 6.650641 8.331594 9.348622 44 H 7.243031 8.325244 3.664403 4.647507 7.102012 45 H 7.999390 6.733028 7.454299 9.302720 11.181025 46 H 5.516843 4.917009 4.383091 6.004439 9.485084 47 H 9.730298 8.526104 8.819269 10.742556 13.283889 48 H 7.835133 7.195743 6.452890 8.072273 11.914034 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598091 0.000000 44 H 5.773460 4.165658 9.284029 0.000000 45 H 11.648917 9.211021 2.254677 10.087565 0.000000 46 H 8.470172 7.992490 4.791076 7.437632 4.296215 47 H 13.195934 11.108656 4.702317 11.263254 2.453246 48 H 10.512147 10.144066 6.341850 8.983145 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499128244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2831 2500. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000002937 -0.000002036 2 9 0.000000422 -0.000002118 -0.000000401 3 9 -0.000000314 0.000001386 0.000000431 4 8 -0.000000283 0.000001386 0.000000603 5 7 0.000000139 -0.000000964 0.000002902 6 7 0.000000072 -0.000000261 -0.000001397 7 7 -0.000000183 0.000000362 0.000003650 8 7 0.000000092 -0.000000947 0.000005083 9 7 -0.000000415 0.000002171 -0.000000784 10 6 -0.000000017 0.000000074 0.000000219 11 6 0.000000140 -0.000000357 -0.000001458 12 6 0.000000210 -0.000001234 0.000001319 13 6 -0.000000108 0.000000415 0.000000284 14 6 -0.000000134 0.000001012 -0.000002589 15 6 0.000000228 -0.000000990 -0.000001596 16 6 0.000000162 -0.000000692 0.000000033 17 6 -0.000000401 0.000001889 0.000000600 18 6 0.000000304 -0.000001139 -0.000001606 19 6 0.000000070 -0.000000392 0.000000021 20 6 -0.000000477 0.000002231 0.000000666 21 6 0.000000226 -0.000001673 0.000003803 22 6 0.000000588 -0.000002642 -0.000001953 23 6 -0.000000190 0.000001084 0.000000396 24 6 0.000000111 -0.000000466 -0.000001459 25 6 -0.000000263 0.000000303 0.000005043 26 6 0.000000314 -0.000001295 -0.000001750 27 6 -0.000000179 0.000001079 -0.000000973 28 6 0.000000164 -0.000000640 -0.000001560 29 6 -0.000000356 0.000001760 -0.000000807 30 6 -0.000000176 0.000000896 -0.000001085 31 6 -0.000000242 0.000001619 -0.000000958 32 1 0.000000303 -0.000001251 -0.000001855 33 1 0.000000238 -0.000001375 0.000001364 34 1 0.000000426 -0.000002312 0.000000984 35 1 -0.000000313 0.000001912 -0.000002276 36 1 -0.000000226 0.000001473 -0.000002555 37 1 -0.000000024 0.000000660 -0.000003791 38 1 -0.000000340 0.000001446 0.000001760 39 1 -0.000000568 0.000002771 0.000000822 40 1 0.000000266 -0.000001294 -0.000000191 41 1 -0.000000696 0.000003375 0.000000945 42 1 0.000000440 -0.000002774 0.000003515 43 1 0.000000782 -0.000003588 -0.000002125 44 1 -0.000000392 0.000001134 0.000005878 45 1 0.000000553 -0.000002487 -0.000002097 46 1 -0.000000317 0.000001724 -0.000000761 47 1 0.000000307 -0.000001284 -0.000001799 48 1 -0.000000571 0.000002948 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005878 RMS 0.000001598 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 0.000000017 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 21 22 77 DE= 4.09D-12 DEPred=-1.73D-11 R=-2.37D-01 Trust test=-2.37D-01 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00066 0.00224 0.00277 0.00360 0.00512 Eigenvalues --- 0.00567 0.00991 0.01249 0.01495 0.01534 Eigenvalues --- 0.01811 0.01916 0.01967 0.02075 0.02076 Eigenvalues --- 0.02136 0.02146 0.02166 0.02176 0.02189 Eigenvalues --- 0.02194 0.02207 0.02212 0.02238 0.02247 Eigenvalues --- 0.02256 0.02270 0.02277 0.02301 0.02482 Eigenvalues --- 0.02520 0.02545 0.02932 0.03890 0.04306 Eigenvalues --- 0.04861 0.04964 0.05518 0.05614 0.05693 Eigenvalues --- 0.05900 0.05945 0.06580 0.06763 0.07023 Eigenvalues --- 0.07306 0.08238 0.08611 0.09421 0.12308 Eigenvalues --- 0.14294 0.15061 0.15871 0.15972 0.15980 Eigenvalues --- 0.16003 0.16004 0.16009 0.16011 0.16019 Eigenvalues --- 0.16053 0.16085 0.16152 0.16998 0.17451 Eigenvalues --- 0.17939 0.18851 0.20414 0.21946 0.22230 Eigenvalues --- 0.22682 0.22788 0.23420 0.23921 0.24153 Eigenvalues --- 0.24258 0.24660 0.24891 0.24999 0.25007 Eigenvalues --- 0.25206 0.25765 0.25898 0.26687 0.27431 Eigenvalues --- 0.28135 0.28791 0.29477 0.30252 0.31188 Eigenvalues --- 0.32723 0.32972 0.33826 0.34453 0.34505 Eigenvalues --- 0.34556 0.34642 0.34819 0.35089 0.35398 Eigenvalues --- 0.35421 0.35443 0.35480 0.35498 0.35565 Eigenvalues --- 0.35597 0.35658 0.35720 0.35997 0.36054 Eigenvalues --- 0.36386 0.41288 0.42130 0.42463 0.42771 Eigenvalues --- 0.42980 0.44171 0.45311 0.45636 0.46445 Eigenvalues --- 0.46772 0.47215 0.47606 0.47677 0.47954 Eigenvalues --- 0.48922 0.49336 0.49574 0.50297 0.52797 Eigenvalues --- 0.53515 0.54368 0.56440 0.57384 0.61834 Eigenvalues --- 0.64552 0.67233 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-6.35995083D-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: 0.59533 0.40467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 0.00000 2.64777 R50 2.05008 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1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 0.00000 -0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 -0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 0.00000 0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 0.00000 2.02983 A30 1.92430 0.00000 -0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 -0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 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1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 0.00000 2.14396 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 -0.00000 0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 -0.00000 -0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 -0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 0.00000 2.12290 A68 2.15798 -0.00000 -0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 -0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 -0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 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0.00000 -0.72787 D7 1.39388 0.00000 0.00000 -0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 -0.00000 -0.00000 3.10425 D9 0.00048 -0.00000 -0.00000 0.00000 0.00000 0.00048 D10 -0.98690 0.00000 0.00000 -0.00000 -0.00000 -0.98690 D11 1.09877 -0.00000 0.00000 -0.00000 -0.00000 1.09876 D12 -3.12427 0.00000 0.00000 -0.00000 -0.00000 -3.12427 D13 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 D14 -2.08959 -0.00000 0.00000 -0.00000 -0.00000 -2.08959 D15 -0.02944 0.00000 0.00000 -0.00000 -0.00000 -0.02944 D16 -0.00569 0.00000 0.00000 -0.00000 -0.00000 -0.00569 D17 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D18 -3.10441 0.00000 -0.00000 0.00000 0.00000 -3.10441 D19 0.04457 0.00000 -0.00000 0.00000 0.00000 0.04457 D20 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D21 -3.12261 0.00000 0.00000 0.00000 0.00000 -3.12261 D22 0.00356 0.00000 -0.00000 -0.00000 -0.00000 0.00356 D23 -3.13490 -0.00000 0.00000 -0.00000 0.00000 -3.13490 D24 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D26 0.00806 0.00000 0.00000 -0.00000 0.00000 0.00806 D27 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D28 -0.00821 -0.00000 -0.00000 0.00000 0.00000 -0.00821 D29 3.13843 -0.00000 -0.00000 0.00000 0.00000 3.13843 D30 -0.92046 0.00000 0.00000 -0.00000 -0.00000 -0.92046 D31 1.24678 -0.00000 0.00000 -0.00000 -0.00000 1.24678 D32 -2.98774 0.00000 0.00000 -0.00000 -0.00000 -2.98774 D33 -2.99102 0.00000 0.00000 -0.00000 -0.00000 -2.99102 D34 -0.82378 -0.00000 0.00000 -0.00000 -0.00000 -0.82378 D35 1.22488 0.00000 0.00000 -0.00000 -0.00000 1.22488 D36 1.17607 0.00000 0.00000 -0.00000 -0.00000 1.17607 D37 -2.93987 -0.00000 0.00000 -0.00000 -0.00000 -2.93987 D38 -0.89121 0.00000 0.00000 -0.00000 -0.00000 -0.89121 D39 1.16809 -0.00000 -0.00000 0.00000 0.00000 1.16809 D40 -0.91639 0.00000 -0.00000 0.00000 0.00000 -0.91639 D41 -3.01735 -0.00000 -0.00000 0.00000 -0.00000 -3.01735 D42 -3.06381 -0.00000 -0.00000 0.00000 -0.00000 -3.06381 D43 1.13490 0.00000 -0.00000 0.00000 0.00000 1.13490 D44 -0.96607 -0.00000 -0.00000 0.00000 -0.00000 -0.96607 D45 -0.95781 -0.00000 -0.00000 0.00000 0.00000 -0.95781 D46 -3.04228 -0.00000 -0.00000 0.00000 0.00000 -3.04228 D47 1.13994 -0.00000 -0.00000 0.00000 0.00000 1.13994 D48 -3.09302 0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98315 -0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 -0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 0.00000 -0.00000 -0.00000 -0.00000 1.12620 D55 -0.97610 0.00000 -0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 0.00000 -0.00000 -0.00000 -0.00000 -3.06537 D57 -1.06867 -0.00000 -0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 -0.00000 -0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 -0.00000 -0.00000 -0.00000 -0.00000 1.02295 D60 -3.11750 0.00000 -0.00000 -0.00000 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0.00295 D79 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D80 -3.13940 0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 -0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 -0.00000 0.00000 -0.00000 -0.00791 D85 0.00147 -0.00000 -0.00000 0.00000 0.00000 0.00147 D86 -3.13672 -0.00000 0.00000 -0.00000 0.00000 -3.13672 D87 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D88 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D89 -3.05757 0.00000 0.00002 0.00000 0.00002 -3.05755 D90 0.08450 0.00000 0.00002 0.00000 0.00002 0.08452 D91 0.08756 0.00000 0.00002 0.00000 0.00002 0.08758 D92 -3.05356 0.00000 0.00002 0.00000 0.00002 -3.05354 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 -0.00000 -0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13732 -0.00000 0.00000 -0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 -0.00000 0.00000 0.01068 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.590517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702332 2.570471 2 9 0 -3.564999 -1.114175 1.737625 3 9 0 -6.999095 -1.095565 -1.435152 4 8 0 -0.862144 0.280414 -1.255494 5 7 0 -2.126952 2.034445 0.725081 6 7 0 1.548480 -1.023540 0.234884 7 7 0 -1.823594 2.734436 -0.388033 8 7 0 -3.505511 3.733553 0.729326 9 7 0 8.645256 0.941864 -1.674431 10 6 0 -1.552605 -0.212116 -0.136553 11 6 0 -0.885704 -1.564378 0.263643 12 6 0 -1.427513 0.802199 1.023174 13 6 0 -3.028600 -0.454410 -0.474304 14 6 0 -0.803190 -2.516044 -0.930989 15 6 0 0.477801 -1.384745 0.873811 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505766 -0.248695 -1.770254 18 6 0 2.649116 -0.969158 1.059425 19 6 0 -5.297604 -1.112384 0.175621 20 6 0 -4.837410 -0.458850 -2.113371 21 6 0 -3.131519 2.640537 1.374638 22 6 0 2.401410 -1.305534 2.367210 23 6 0 -5.712466 -0.887615 -1.128200 24 6 0 3.944254 -0.567406 0.492920 25 6 0 -2.680142 3.741452 -0.342068 26 6 0 5.121813 -0.587507 1.254831 27 6 0 4.012594 -0.151047 -0.844327 28 6 0 6.331140 -0.200188 0.703336 29 6 0 5.217102 0.237920 -1.407371 30 6 0 6.385650 0.216265 -0.634575 31 6 0 7.631339 0.616207 -1.208085 32 1 0 -1.529124 -2.009809 1.028754 33 1 0 -0.369371 1.031724 1.173166 34 1 0 -1.842812 0.403439 1.948687 35 1 0 -0.146162 -2.103344 -1.697947 36 1 0 -1.793758 -2.677182 -1.363970 37 1 0 -0.405021 -3.482869 -0.612483 38 1 0 -1.058666 1.234929 -1.317597 39 1 0 -2.798053 0.078645 -2.523533 40 1 0 -5.985817 -1.448926 0.941724 41 1 0 -5.195619 -0.296154 -3.123577 42 1 0 -3.545613 2.261296 2.298607 43 1 0 3.084232 -1.338167 3.204187 44 1 0 -2.700299 4.504345 -1.108281 45 1 0 5.100817 -0.914022 2.289272 46 1 0 3.102724 -0.136462 -1.433696 47 1 0 7.236265 -0.220319 1.300811 48 1 0 5.259449 0.559862 -2.442489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600764 4.267208 6.291880 0.000000 5 N 5.063946 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330489 8.709492 3.119717 4.806284 7 N 5.921065 4.728923 6.523126 2.774725 1.349457 8 N 7.144556 4.951835 6.341173 4.780279 2.188015 9 N 9.346242 12.843665 15.778278 9.539584 11.090168 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661510 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252696 9.966286 4.387394 5.651924 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649722 21 C 5.945895 3.797042 6.067250 4.199743 1.341055 22 C 1.710911 6.002585 10.142560 5.127377 5.861579 23 C 7.490148 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631325 11.124445 5.184323 6.609316 25 C 7.062637 5.355857 6.576086 4.014754 2.087749 26 C 4.699993 8.716144 12.426204 6.546966 7.726569 27 C 4.971360 8.063126 11.067903 4.911037 6.703241 28 C 6.074220 9.991931 13.530336 7.470698 8.748336 29 C 6.288586 9.425733 12.288792 6.081291 7.855569 30 C 6.761532 10.315658 13.472684 7.274625 8.810155 31 C 8.186046 11.705956 14.731983 8.500250 10.048520 32 H 2.768402 2.334405 6.068547 3.302691 4.099464 33 H 3.267971 3.890441 7.435181 2.589533 2.072515 34 H 3.397281 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946722 6.931621 2.527982 5.188052 36 H 4.785276 3.898741 5.440782 3.102748 5.164744 37 H 3.825530 4.595561 7.061006 3.845090 5.932527 38 H 5.197541 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934188 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446152 42 H 5.850912 3.421823 6.093931 4.874067 2.130738 43 H 2.446362 6.812727 11.102063 6.171098 6.684080 44 H 7.997368 6.357252 7.067211 4.608913 3.128953 45 H 4.430974 8.685662 12.661444 7.039101 7.961205 46 H 4.901271 7.447934 10.147247 3.990704 6.059922 47 H 6.773856 10.846984 14.522293 8.507035 9.648069 48 H 7.112381 9.906898 12.410764 6.241871 8.171096 6 7 8 9 10 6 N 0.000000 7 N 5.087366 0.000000 8 N 6.958249 2.252903 0.000000 9 N 7.607399 10.698829 12.696956 0.000000 10 C 3.226934 2.969655 4.486858 10.377528 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579282 2.425268 3.605171 10.428674 1.545785 13 C 4.666533 3.410018 4.383515 11.818156 1.533410 14 C 3.019467 5.376204 7.008327 10.088754 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294069 4.653276 12.918549 2.574774 17 C 5.492392 3.693144 4.701723 12.209584 2.546597 18 C 1.376308 5.984720 7.752670 6.861462 4.433727 19 C 6.846917 5.213874 5.196277 14.214287 3.864318 20 C 6.827355 4.717728 5.237474 13.562336 3.841697 21 C 6.052016 2.196928 1.323246 12.283108 3.593647 22 C 2.313833 6.462459 7.935160 7.769895 4.806103 23 C 7.389033 5.365671 5.447591 14.484113 4.329446 24 C 2.452421 6.704200 8.605412 5.392099 5.544179 25 C 6.396817 1.322826 1.352472 11.742126 4.116343 26 C 3.741541 7.872292 9.663252 4.830548 6.828230 27 C 2.828038 6.526508 8.607462 4.831674 5.610358 28 C 4.875571 8.735147 10.594088 3.509015 7.928366 29 C 4.212727 7.539432 9.636851 3.509857 6.902640 30 C 5.068657 8.590323 10.586151 2.591064 7.965389 31 C 6.463134 9.723946 11.726074 1.162565 9.283271 32 H 3.327852 4.960026 6.081280 10.933324 2.142473 33 H 2.963551 2.729713 4.163201 9.454119 2.159293 34 H 4.058848 3.300632 3.916767 11.109295 2.193480 35 H 2.788122 5.285241 7.158648 9.303917 2.827150 36 H 4.057268 5.498996 6.957694 11.052913 2.764282 37 H 3.253075 6.381035 7.968076 10.129833 3.498754 38 H 3.782604 1.922947 4.052168 9.714901 1.932041 39 H 5.264602 3.544455 4.943677 11.507191 2.708017 40 H 7.579328 6.049205 5.749359 15.054183 4.727129 41 H 7.569097 5.295114 5.825793 13.971489 4.711786 42 H 6.403037 3.226026 2.152159 12.889655 4.002481 43 H 3.357720 7.319624 8.675943 7.741087 5.824843 44 H 7.100263 2.102367 2.149252 11.905184 4.950400 45 H 4.105070 8.272041 9.904658 5.631900 7.116552 46 H 2.446781 5.796902 7.957666 5.651584 4.833259 47 H 5.842281 9.678006 11.460604 3.491130 8.905633 48 H 4.842187 7.688892 9.846687 3.492782 7.233075 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444989 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894824 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572704 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568919 7.040524 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166603 6.699151 8.332879 6.603237 4.727326 27 C 5.217128 5.830181 7.057434 5.365865 4.119317 28 C 7.357797 7.829673 9.436960 7.676775 5.974430 29 C 6.579118 7.097666 8.327157 6.637407 5.504344 30 C 7.539898 8.008556 9.439470 7.696284 6.304057 31 C 8.914087 9.331447 10.738667 9.001615 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639793 4.941121 40 H 5.146288 5.084519 3.426270 5.612968 6.464294 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915532 6.385464 5.613512 43 H 4.945540 5.449205 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353311 6.867861 8.598606 6.913310 4.857714 46 H 4.563711 5.238353 6.214070 4.601227 3.711201 47 H 8.297504 8.728326 10.419851 8.653561 6.871320 48 H 7.042617 7.535583 8.578710 6.964297 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286965 6.822390 4.495997 4.968146 22 C 6.654567 7.289050 1.372883 8.007196 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792710 1.469597 9.263347 9.160904 25 C 4.872963 4.317712 7.249484 5.538847 5.043199 26 C 9.123302 9.148829 2.509596 10.488300 10.514156 27 C 8.115598 7.575792 2.480454 9.415108 8.945825 28 C 10.319260 10.143260 3.778282 11.676398 11.521166 29 C 9.436333 8.743964 3.759877 10.718592 10.103323 30 C 10.464986 9.967250 4.270427 11.786439 11.340180 31 C 11.810366 11.184775 5.698906 13.117173 12.547709 32 H 2.737015 3.852672 4.305993 3.966692 4.819044 33 H 4.135343 4.487780 3.623221 5.466240 5.743389 34 H 2.891723 4.125677 4.780400 4.168582 5.119715 35 H 4.551926 3.838215 4.086937 5.570423 4.988461 36 H 3.353741 2.998931 5.341285 4.134715 3.840106 37 H 4.532376 4.627627 4.294389 5.493420 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668794 4.780927 7.095497 4.354108 5.341674 43 H 7.573031 8.328271 2.219346 8.915064 9.581339 44 H 5.759225 4.866043 7.954523 6.319972 5.496431 45 H 9.244684 9.539166 2.743428 10.612918 10.879283 46 H 7.354764 6.618007 2.667358 8.608590 7.975689 47 H 11.249573 11.172442 4.654133 12.615851 12.549389 48 H 9.777724 8.828062 4.627650 11.004648 10.153456 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037196 8.844632 0.000000 24 C 7.818880 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589387 7.946451 0.000000 26 C 8.862964 3.025482 11.097320 1.402697 9.064242 27 C 7.984679 3.773954 9.757044 1.402233 7.758642 28 C 9.902641 4.408293 12.201456 2.424119 9.891037 29 C 9.122040 4.955586 10.990915 2.424830 8.704945 30 C 10.024497 5.215434 12.158397 2.801036 9.731448 31 C 11.251999 6.620270 13.428514 4.229534 10.809430 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202864 3.816509 6.126076 4.650517 3.870171 34 H 2.644789 4.594471 5.109626 6.045818 4.134127 35 H 6.391991 4.863345 5.725936 4.887791 6.513148 36 H 6.129251 5.779495 4.314442 6.389364 6.559636 37 H 6.991319 4.636315 5.930453 5.351451 7.578925 38 H 3.677035 5.657197 5.118488 5.617436 3.140621 39 H 4.676561 7.271158 3.372597 7.414518 4.264838 40 H 5.005811 8.508710 2.162030 9.979219 6.286146 41 H 5.754876 9.427748 2.144408 9.833102 5.510597 42 H 1.081211 6.934988 5.133604 8.207323 3.148502 43 H 7.603480 1.080668 9.816031 2.946978 8.462060 44 H 3.134424 8.477096 6.176308 8.510968 1.081432 45 H 9.013479 2.728764 11.340498 2.164408 9.441436 46 H 7.379990 4.038001 8.852408 2.146097 7.047795 47 H 10.755505 5.068601 13.191474 3.407417 10.804157 48 H 9.450292 5.897567 11.144751 3.408387 8.807462 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072445 7.516551 8.388427 33 H 5.725529 4.966975 6.828997 6.204673 7.040114 34 H 7.068905 6.511080 8.290281 7.818753 8.626462 35 H 6.226413 4.672835 7.165445 5.859227 7.012553 36 H 7.684399 6.353355 8.742038 7.592882 8.706708 37 H 6.512748 5.538061 7.608104 6.788548 7.732871 38 H 6.938082 5.278503 7.794419 6.355104 7.544669 39 H 8.800232 7.018362 9.686723 8.094066 9.376967 40 H 11.145382 10.239272 12.382391 11.570181 12.582161 41 H 11.211813 9.487214 12.145808 10.566709 11.856791 42 H 9.183105 8.533694 10.303109 9.726947 10.555363 43 H 2.918084 4.319905 4.253430 5.319742 5.296386 44 H 9.627912 8.173449 10.343185 8.998726 10.058155 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357893 3.258343 0.000000 34 H 9.988494 2.601623 1.779663 0.000000 35 H 8.253814 3.058795 4.256966 4.739253 0.000000 36 H 9.985147 2.498108 4.714014 4.523973 1.776346 37 H 9.041032 2.475312 4.855035 4.871368 1.774353 38 H 8.712691 4.031751 2.592358 3.460473 3.481580 39 H 10.525759 4.311677 4.524648 4.584618 3.532025 40 H 13.939634 4.492692 6.144238 4.648626 6.441871 41 H 13.001244 5.798418 6.596812 6.120344 5.549358 42 H 11.829094 4.890919 3.587057 2.544329 6.824865 43 H 6.630528 5.144577 4.654977 5.374499 5.920462 44 H 11.039489 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837087 5.912240 7.075710 6.696506 46 H 4.596277 5.570197 4.496202 6.015840 3.807061 47 H 2.674027 8.950325 7.709059 9.123510 8.187707 48 H 2.674469 8.045959 6.706656 8.351587 6.071873 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154010 4.697137 2.411792 0.000000 40 H 4.939453 6.139850 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393123 7.164718 4.507246 5.345637 4.643433 43 H 6.815850 5.598358 6.650637 8.331592 9.348626 44 H 7.243033 8.325244 3.664403 4.647506 7.102013 45 H 7.999380 6.733009 7.454309 9.302722 11.181031 46 H 5.516852 4.917022 4.383076 6.004431 9.485081 47 H 9.730290 8.526088 8.819279 10.742557 13.283895 48 H 7.835138 7.195750 6.452881 8.072267 11.914031 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472933 7.598096 0.000000 44 H 5.773459 4.165658 9.284025 0.000000 45 H 11.648918 9.211052 2.254680 10.087590 0.000000 46 H 8.470165 7.992478 4.791075 7.437611 4.296215 47 H 13.195934 11.108686 4.702318 11.263280 2.453246 48 H 10.512140 10.144061 6.341848 8.983131 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498500379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3365 2950. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3503 807. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000002926 -0.000002097 2 9 0.000000423 -0.000002113 -0.000000440 3 9 -0.000000313 0.000001385 0.000000436 4 8 -0.000000287 0.000001377 0.000000598 5 7 0.000000183 -0.000001002 0.000002879 6 7 0.000000057 -0.000000225 -0.000001426 7 7 -0.000000201 0.000000347 0.000003659 8 7 0.000000142 -0.000000912 0.000005016 9 7 -0.000000367 0.000002187 -0.000000806 10 6 -0.000000010 0.000000047 0.000000222 11 6 0.000000146 -0.000000316 -0.000001426 12 6 0.000000193 -0.000001217 0.000001352 13 6 -0.000000121 0.000000414 0.000000277 14 6 -0.000000128 0.000001010 -0.000002581 15 6 0.000000173 -0.000001061 -0.000001550 16 6 0.000000159 -0.000000699 0.000000073 17 6 -0.000000385 0.000001880 0.000000614 18 6 0.000000360 -0.000001136 -0.000001567 19 6 0.000000114 -0.000000393 0.000000053 20 6 -0.000000481 0.000002236 0.000000659 21 6 0.000000226 -0.000001678 0.000003831 22 6 0.000000584 -0.000002666 -0.000001956 23 6 -0.000000217 0.000001092 0.000000373 24 6 0.000000082 -0.000000460 -0.000001481 25 6 -0.000000318 0.000000320 0.000005081 26 6 0.000000337 -0.000001281 -0.000001738 27 6 -0.000000145 0.000001079 -0.000000999 28 6 0.000000190 -0.000000593 -0.000001617 29 6 -0.000000304 0.000001736 -0.000000786 30 6 -0.000000137 0.000000912 -0.000001107 31 6 -0.000000405 0.000001564 -0.000000884 32 1 0.000000305 -0.000001238 -0.000001871 33 1 0.000000221 -0.000001370 0.000001361 34 1 0.000000432 -0.000002309 0.000000974 35 1 -0.000000311 0.000001914 -0.000002282 36 1 -0.000000229 0.000001476 -0.000002558 37 1 -0.000000026 0.000000663 -0.000003789 38 1 -0.000000333 0.000001460 0.000001744 39 1 -0.000000568 0.000002765 0.000000816 40 1 0.000000253 -0.000001293 -0.000000197 41 1 -0.000000698 0.000003377 0.000000940 42 1 0.000000437 -0.000002785 0.000003539 43 1 0.000000787 -0.000003584 -0.000002119 44 1 -0.000000384 0.000001125 0.000005872 45 1 0.000000544 -0.000002463 -0.000002079 46 1 -0.000000319 0.000001693 -0.000000768 47 1 0.000000283 -0.000001255 -0.000001792 48 1 -0.000000573 0.000002915 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005872 RMS 0.000001597 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 0.000000028 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 21 22 78 DE= -1.77D-11 DEPred=-3.59D-12 R= 4.94D+00 Trust test= 4.94D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00166 0.00263 0.00364 0.00508 Eigenvalues --- 0.00566 0.00988 0.01252 0.01500 0.01532 Eigenvalues --- 0.01810 0.01914 0.01965 0.02075 0.02075 Eigenvalues --- 0.02136 0.02148 0.02169 0.02175 0.02188 Eigenvalues --- 0.02193 0.02207 0.02212 0.02238 0.02244 Eigenvalues --- 0.02253 0.02270 0.02277 0.02301 0.02482 Eigenvalues --- 0.02520 0.02555 0.02934 0.03886 0.04285 Eigenvalues --- 0.04860 0.04970 0.05522 0.05618 0.05696 Eigenvalues --- 0.05883 0.05944 0.06587 0.06766 0.07023 Eigenvalues --- 0.07347 0.08194 0.08638 0.09410 0.12346 Eigenvalues --- 0.14557 0.15115 0.15774 0.15961 0.15976 Eigenvalues --- 0.16003 0.16003 0.16009 0.16011 0.16016 Eigenvalues --- 0.16052 0.16088 0.16149 0.16926 0.17447 Eigenvalues --- 0.17912 0.18823 0.20295 0.22021 0.22269 Eigenvalues --- 0.22740 0.22905 0.23412 0.23909 0.24226 Eigenvalues --- 0.24282 0.24642 0.24857 0.24995 0.25006 Eigenvalues --- 0.25185 0.25765 0.25917 0.26717 0.27520 Eigenvalues --- 0.28144 0.28868 0.29423 0.30364 0.30982 Eigenvalues --- 0.32649 0.33021 0.34072 0.34455 0.34519 Eigenvalues --- 0.34552 0.34635 0.34820 0.35089 0.35372 Eigenvalues --- 0.35406 0.35433 0.35481 0.35516 0.35557 Eigenvalues --- 0.35575 0.35664 0.35736 0.35924 0.36059 Eigenvalues --- 0.36463 0.41330 0.42216 0.42456 0.42830 Eigenvalues --- 0.42968 0.44443 0.45313 0.45633 0.46455 Eigenvalues --- 0.46773 0.47165 0.47607 0.47681 0.47876 Eigenvalues --- 0.48924 0.49364 0.49571 0.50426 0.52796 Eigenvalues --- 0.53513 0.54428 0.56383 0.57417 0.61905 Eigenvalues --- 0.64421 0.67205 1.26393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.62462134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42411 0.57589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 -0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 -0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 -0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 -0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 -0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 -0.00000 0.00000 0.00000 2.02983 A30 1.92430 0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 -0.00000 0.00000 -0.00000 1.93075 A32 1.92026 0.00000 -0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 0.00000 1.98252 A37 2.10951 0.00000 -0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 -0.00000 0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 -0.00000 0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 -0.00000 0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 0.00000 1.92217 A58 2.10715 0.00000 -0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 -0.00000 -0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 -0.00000 0.00000 -0.00000 2.12910 A63 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 0.00000 -0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 -0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 0.00000 -0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 -0.00000 -0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 0.00000 2.10939 A70 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 -0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 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-0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.607911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702356 2.570464 2 9 0 -3.564995 -1.114169 1.737629 3 9 0 -6.999102 -1.095554 -1.435137 4 8 0 -0.862145 0.280404 -1.255503 5 7 0 -2.126940 2.034443 0.725074 6 7 0 1.548477 -1.023544 0.234882 7 7 0 -1.823585 2.734430 -0.388043 8 7 0 -3.505489 3.733559 0.729325 9 7 0 8.645248 0.941893 -1.674417 10 6 0 -1.552604 -0.212122 -0.136558 11 6 0 -0.885706 -1.564384 0.263638 12 6 0 -1.427505 0.802195 1.023167 13 6 0 -3.028602 -0.454411 -0.474304 14 6 0 -0.803195 -2.516051 -0.930994 15 6 0 0.477799 -1.384755 0.873806 16 6 0 -3.962325 -0.889768 0.466352 17 6 0 -3.505771 -0.248697 -1.770252 18 6 0 2.649113 -0.969167 1.059424 19 6 0 -5.297605 -1.112376 0.175630 20 6 0 -4.837417 -0.458849 -2.113365 21 6 0 -3.131500 2.640543 1.374636 22 6 0 2.401408 -1.305554 2.367205 23 6 0 -5.712471 -0.887608 -1.128189 24 6 0 3.944250 -0.567407 0.492922 25 6 0 -2.680128 3.741451 -0.342074 26 6 0 5.121807 -0.587496 1.254837 27 6 0 4.012592 -0.151052 -0.844327 28 6 0 6.331133 -0.200170 0.703344 29 6 0 5.217099 0.237922 -1.407368 30 6 0 6.385644 0.216279 -0.634568 31 6 0 7.631332 0.616229 -1.208075 32 1 0 -1.529127 -2.009814 1.028748 33 1 0 -0.369361 1.031716 1.173155 34 1 0 -1.842802 0.403438 1.948681 35 1 0 -0.146164 -2.103353 -1.697952 36 1 0 -1.793763 -2.677185 -1.363976 37 1 0 -0.405030 -3.482877 -0.612489 38 1 0 -1.058665 1.234920 -1.317607 39 1 0 -2.798060 0.078639 -2.523535 40 1 0 -5.985817 -1.448914 0.941736 41 1 0 -5.195628 -0.296153 -3.123570 42 1 0 -3.545589 2.261306 2.298609 43 1 0 3.084231 -1.338194 3.204182 44 1 0 -2.700285 4.504342 -1.108289 45 1 0 5.100809 -0.914006 2.289280 46 1 0 3.102724 -0.136476 -1.433699 47 1 0 7.236255 -0.220291 1.300823 48 1 0 5.259447 0.559861 -2.442487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600771 4.267208 6.291880 0.000000 5 N 5.063955 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330484 8.709492 3.119717 4.806273 7 N 5.921076 4.728922 6.523125 2.774724 1.349457 8 N 7.144564 4.951837 6.341179 4.780281 2.188015 9 N 9.346242 12.843655 15.778280 9.539580 11.090142 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661517 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915801 4.088319 6.376616 2.815838 5.020146 15 C 1.747397 4.142896 7.830638 3.016979 4.300895 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252689 9.966286 4.387397 5.651915 19 C 6.530854 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133426 4.649724 21 C 5.945902 3.797044 6.067256 4.199745 1.341055 22 C 1.710911 6.002579 10.142558 5.127383 5.861579 23 C 7.490145 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631317 11.124445 5.184323 6.609301 25 C 7.062646 5.355857 6.576088 4.014754 2.087750 26 C 4.699993 8.716134 12.426203 6.546965 7.726548 27 C 4.971360 8.063120 11.067906 4.911037 6.703228 28 C 6.074220 9.991921 13.530335 7.470695 8.748312 29 C 6.288586 9.425726 12.288795 6.081289 7.855552 30 C 6.761532 10.315649 13.472684 7.274622 8.810132 31 C 8.186046 11.705946 14.731984 8.500246 10.048496 32 H 2.768400 2.334405 6.068543 3.302691 4.099465 33 H 3.267982 3.890440 7.435181 2.589534 2.072515 34 H 3.397287 2.305129 6.347017 3.353151 2.058671 35 H 4.379791 4.946726 6.931629 2.527981 5.188052 36 H 4.785273 3.898748 5.440788 3.102743 5.164744 37 H 3.825523 4.595563 7.061009 3.845089 5.932526 38 H 5.197550 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323011 3.850848 40 H 6.934183 2.570191 2.607899 5.836986 5.203043 41 H 8.351361 5.192241 2.596606 4.754069 5.446154 42 H 5.850916 3.421828 6.093941 4.874069 2.130738 43 H 2.446362 6.812721 11.102060 6.171105 6.684082 44 H 7.997379 6.357251 7.067212 4.608913 3.128953 45 H 4.430975 8.685651 12.661441 7.039100 7.961184 46 H 4.901271 7.447930 10.147251 3.990706 6.059915 47 H 6.773856 10.846972 14.522291 8.507032 9.648043 48 H 7.112381 9.906892 12.410768 6.241869 8.171080 6 7 8 9 10 6 N 0.000000 7 N 5.087358 0.000000 8 N 6.958238 2.252903 0.000000 9 N 7.607399 10.698804 12.696920 0.000000 10 C 3.226931 2.969654 4.486860 10.377521 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579272 2.425268 3.605171 10.428654 1.545785 13 C 4.666531 3.410017 4.383519 11.818151 1.533410 14 C 3.019472 5.376202 7.008330 10.088762 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517283 4.294067 4.653280 12.918543 2.574774 17 C 5.492393 3.693143 4.701729 12.209585 2.546597 18 C 1.376308 5.984716 7.752659 6.861463 4.433725 19 C 6.846915 5.213872 5.196282 14.214283 3.864318 20 C 6.827356 4.717727 5.237481 13.562338 3.841697 21 C 6.052004 2.196928 1.323246 12.283075 3.593650 22 C 2.313833 6.462463 7.935159 7.769895 4.806104 23 C 7.389033 5.365670 5.447597 14.484113 4.329446 24 C 2.452421 6.704188 8.605394 5.392099 5.544175 25 C 6.396808 1.322826 1.352472 11.742095 4.116343 26 C 3.741541 7.872275 9.663225 4.830548 6.828225 27 C 2.828037 6.526497 8.607446 4.831674 5.610354 28 C 4.875571 8.735126 10.594056 3.509015 7.928360 29 C 4.212726 7.539417 9.636829 3.509857 6.902635 30 C 5.068657 8.590303 10.586122 2.591064 7.965383 31 C 6.463134 9.723923 11.726041 1.162565 9.283264 32 H 3.327853 4.960026 6.081282 10.933325 2.142472 33 H 2.963538 2.729714 4.163200 9.454095 2.159293 34 H 4.058837 3.300632 3.916767 11.109274 2.193480 35 H 2.788126 5.285239 7.158650 9.303924 2.827150 36 H 4.057271 5.498992 6.957698 11.052920 2.764282 37 H 3.253083 6.381033 7.968078 10.129848 3.498754 38 H 3.782602 1.922946 4.052169 9.714891 1.932041 39 H 5.264604 3.544454 4.943682 11.507193 2.708017 40 H 7.579326 6.049203 5.749363 15.054178 4.727129 41 H 7.569099 5.295113 5.825801 13.971494 4.711786 42 H 6.403025 3.226026 2.152160 12.889620 4.002484 43 H 3.357720 7.319631 8.675944 7.741088 5.824845 44 H 7.100255 2.102367 2.149252 11.905153 4.950400 45 H 4.105071 8.272024 9.904630 5.631900 7.116547 46 H 2.446780 5.796897 7.957658 5.651584 4.833257 47 H 5.842282 9.677982 11.460567 3.491130 8.905626 48 H 4.842187 7.688878 9.846667 3.492782 7.233070 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444981 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836801 5.823825 20 C 4.742190 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606648 6.109615 5.429631 22 C 3.911152 4.572704 6.187376 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524920 24 C 4.937105 5.568906 7.040522 5.325691 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142382 26 C 6.166604 6.699134 8.332875 6.603244 4.727327 27 C 5.217128 5.830169 7.057433 5.365868 4.119316 28 C 7.357798 7.829654 9.436955 7.676784 5.974430 29 C 6.579118 7.097652 8.327155 6.637412 5.504343 30 C 7.539898 8.008538 9.439467 7.696291 6.304057 31 C 8.914087 9.331428 10.738663 9.001622 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230453 3.120606 35 H 2.164542 4.181929 3.539035 1.090978 2.742198 36 H 2.170719 4.235408 2.693895 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779487 3.745092 39 H 3.758318 3.870536 2.129939 3.639792 4.941123 40 H 5.146288 5.084519 3.426270 5.612974 6.464291 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084485 2.870895 3.915539 6.385468 5.613509 43 H 4.945540 5.449207 7.188814 5.796474 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979283 45 H 6.353313 6.867843 8.598601 6.913319 4.857715 46 H 4.563710 5.238345 6.214071 4.601227 3.711200 47 H 8.297505 8.728305 10.419845 8.653570 6.871321 48 H 7.042616 7.535570 8.578709 6.964300 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638460 6.812397 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738763 4.286970 6.822379 4.496002 4.968153 22 C 6.654563 7.289051 1.372883 8.007192 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913188 7.792711 1.469597 9.263344 9.160905 25 C 4.872964 4.317715 7.249477 5.538848 5.043202 26 C 9.123296 9.148828 2.509596 10.488295 10.514156 27 C 8.115595 7.575794 2.480454 9.415106 8.945829 28 C 10.319253 10.143260 3.778283 11.676393 11.521166 29 C 9.436330 8.743966 3.759877 10.718590 10.103326 30 C 10.464981 9.967250 4.270427 11.786435 11.340182 31 C 11.810360 11.184776 5.698906 13.117169 12.547711 32 H 2.737013 3.852669 4.305994 3.966690 4.819040 33 H 4.135342 4.487780 3.623211 5.466239 5.743389 34 H 2.891722 4.125678 4.780390 4.168581 5.119715 35 H 4.551931 3.838220 4.086939 5.570429 4.988468 36 H 3.353747 2.998931 5.341287 4.134722 3.840108 37 H 4.532379 4.627627 4.294394 5.493423 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603573 3.866747 2.148513 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668801 4.780935 7.095483 4.354116 5.341683 43 H 7.573027 8.328273 2.219346 8.915060 9.581339 44 H 5.759225 4.866044 7.954517 6.319972 5.496433 45 H 9.244677 9.539165 2.743429 10.612911 10.879283 46 H 7.354764 6.618011 2.667357 8.608591 7.975695 47 H 11.249566 11.172441 4.654134 12.615844 12.549388 48 H 9.777722 8.828064 4.627650 11.004647 10.153460 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037202 8.844631 0.000000 24 C 7.818861 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589389 7.946436 0.000000 26 C 8.862937 3.025482 11.097318 1.402697 9.064220 27 C 7.984663 3.773954 9.757046 1.402233 7.758629 28 C 9.902611 4.408293 12.201454 2.424119 9.891011 29 C 9.122019 4.955586 10.990916 2.424830 8.704926 30 C 10.024469 5.215434 12.158397 2.801036 9.731423 31 C 11.251968 6.620271 13.428514 4.229534 10.809402 32 H 4.930827 4.211479 4.838604 5.685552 6.023371 33 H 3.202862 3.816510 6.126076 4.650500 3.870171 34 H 2.644789 4.594468 5.109625 6.045804 4.134127 35 H 6.391993 4.863343 5.725944 4.887795 6.513148 36 H 6.129256 5.779494 4.314447 6.389368 6.559635 37 H 6.991322 4.636314 5.930455 5.351461 7.578925 38 H 3.677036 5.657204 5.118488 5.617433 3.140621 39 H 4.676567 7.271162 3.372597 7.414521 4.264841 40 H 5.005816 8.508705 2.162030 9.979214 6.286146 41 H 5.754883 9.427750 2.144408 9.833105 5.510600 42 H 1.081211 6.934982 5.133613 8.207302 3.148502 43 H 7.603479 1.080668 9.816029 2.946978 8.462066 44 H 3.134424 8.477100 6.176308 8.510955 1.081432 45 H 9.013451 2.728764 11.340495 2.164408 9.441413 46 H 7.379981 4.038002 8.852411 2.146097 7.047789 47 H 10.755471 5.068601 13.191471 3.407417 10.804127 48 H 9.450273 5.897567 11.144753 3.408387 8.807445 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137920 8.072447 7.516551 8.388427 33 H 5.725509 4.966960 6.828974 6.204655 7.040092 34 H 7.068886 6.511067 8.290261 7.818738 8.626443 35 H 6.226420 4.672837 7.165453 5.859232 7.012560 36 H 7.684406 6.353357 8.742045 7.592886 8.706714 37 H 6.512762 5.538068 7.608119 6.788557 7.732884 38 H 6.938076 5.278500 7.794411 6.355098 7.544661 39 H 8.800234 7.018367 9.686725 8.094069 9.376969 40 H 11.145375 10.239270 12.382385 11.570178 12.582156 41 H 11.211815 9.487219 12.145811 10.566715 11.856795 42 H 9.183076 8.533676 10.303076 9.726924 10.555333 43 H 2.918084 4.319906 4.253430 5.319743 5.296387 44 H 9.627892 8.173438 10.343160 8.998708 10.058131 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357869 3.258345 0.000000 34 H 9.988474 2.601625 1.779663 0.000000 35 H 8.253821 3.058795 4.256962 4.739252 0.000000 36 H 9.985154 2.498109 4.714012 4.523975 1.776346 37 H 9.041046 2.475312 4.855033 4.871368 1.774353 38 H 8.712682 4.031751 2.592359 3.460473 3.481578 39 H 10.525761 4.311675 4.524649 4.584619 3.532028 40 H 13.939629 4.492690 6.144237 4.648625 6.441878 41 H 13.001249 5.798414 6.596812 6.120344 5.549364 42 H 11.829061 4.890923 3.587055 2.544329 6.824869 43 H 6.630529 5.144576 4.654981 5.374497 5.920459 44 H 11.039460 6.955053 4.764171 5.186305 7.108647 45 H 4.580027 6.837090 5.912219 7.075691 6.696514 46 H 4.596277 5.570196 4.496191 6.015831 3.807060 47 H 2.674027 8.950327 7.709035 9.123488 8.187716 48 H 2.674470 8.045958 6.706638 8.351573 6.071876 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154006 4.697136 2.411793 0.000000 40 H 4.939461 6.139854 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393131 7.164722 4.507247 5.345644 4.643441 43 H 6.815849 5.598355 6.650645 8.331596 9.348619 44 H 7.243031 8.325244 3.664403 4.647508 7.102013 45 H 7.999388 6.733025 7.454303 9.302723 11.181023 46 H 5.516851 4.917024 4.383077 6.004437 9.485081 47 H 9.730299 8.526105 8.819269 10.742558 13.283887 48 H 7.835141 7.195758 6.452875 8.072271 11.914030 41 42 43 44 45 41 H 0.000000 42 H 6.217978 0.000000 43 H 10.472935 7.598090 0.000000 44 H 5.773461 4.165658 9.284033 0.000000 45 H 11.648919 9.211021 2.254678 10.087569 0.000000 46 H 8.470172 7.992468 4.791076 7.437607 4.296215 47 H 13.195936 11.108648 4.702318 11.263250 2.453246 48 H 10.512147 10.144041 6.341849 8.983115 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500875837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2317 1852. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2921 1151. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002951 -0.000001949 2 9 0.000000443 -0.000002138 -0.000000290 3 9 -0.000000271 0.000001390 0.000000439 4 8 -0.000000295 0.000001378 0.000000617 5 7 -0.000000006 -0.000000824 0.000002953 6 7 0.000000096 -0.000000263 -0.000001442 7 7 -0.000000111 0.000000359 0.000003589 8 7 -0.000000015 -0.000001061 0.000005285 9 7 -0.000000444 0.000002150 -0.000000777 10 6 -0.000000035 0.000000099 0.000000218 11 6 0.000000092 -0.000000383 -0.000001529 12 6 0.000000224 -0.000001264 0.000001331 13 6 -0.000000071 0.000000425 0.000000252 14 6 -0.000000131 0.000001018 -0.000002603 15 6 0.000000313 -0.000000954 -0.000001619 16 6 0.000000118 -0.000000669 -0.000000104 17 6 -0.000000394 0.000001889 0.000000616 18 6 0.000000209 -0.000001162 -0.000001633 19 6 0.000000037 -0.000000401 0.000000005 20 6 -0.000000448 0.000002235 0.000000688 21 6 0.000000218 -0.000001713 0.000003853 22 6 0.000000567 -0.000002638 -0.000001906 23 6 -0.000000226 0.000001070 0.000000417 24 6 0.000000165 -0.000000456 -0.000001422 25 6 -0.000000117 0.000000263 0.000004925 26 6 0.000000304 -0.000001294 -0.000001721 27 6 -0.000000215 0.000001067 -0.000000996 28 6 0.000000149 -0.000000635 -0.000001545 29 6 -0.000000322 0.000001759 -0.000000829 30 6 -0.000000146 0.000000907 -0.000001110 31 6 -0.000000230 0.000001628 -0.000000958 32 1 0.000000303 -0.000001257 -0.000001836 33 1 0.000000242 -0.000001376 0.000001364 34 1 0.000000434 -0.000002306 0.000000981 35 1 -0.000000321 0.000001908 -0.000002261 36 1 -0.000000214 0.000001477 -0.000002544 37 1 -0.000000024 0.000000663 -0.000003787 38 1 -0.000000337 0.000001452 0.000001750 39 1 -0.000000580 0.000002771 0.000000835 40 1 0.000000274 -0.000001295 -0.000000193 41 1 -0.000000700 0.000003377 0.000000941 42 1 0.000000470 -0.000002741 0.000003432 43 1 0.000000765 -0.000003586 -0.000002139 44 1 -0.000000400 0.000001181 0.000005840 45 1 0.000000554 -0.000002477 -0.000002121 46 1 -0.000000320 0.000001722 -0.000000759 47 1 0.000000315 -0.000001286 -0.000001795 48 1 -0.000000573 0.000002944 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005840 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000020 Search for a local minimum. Step number 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 21 22 79 DE= 1.46D-11 DEPred=-4.61D-12 R=-3.16D+00 Trust test=-3.16D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00069 0.00180 0.00285 0.00360 0.00503 Eigenvalues --- 0.00571 0.00990 0.01241 0.01498 0.01535 Eigenvalues --- 0.01812 0.01923 0.01967 0.02075 0.02077 Eigenvalues --- 0.02136 0.02146 0.02167 0.02177 0.02191 Eigenvalues --- 0.02194 0.02208 0.02212 0.02239 0.02247 Eigenvalues --- 0.02255 0.02270 0.02277 0.02303 0.02481 Eigenvalues --- 0.02521 0.02549 0.02933 0.03890 0.04272 Eigenvalues --- 0.04862 0.04967 0.05520 0.05616 0.05693 Eigenvalues --- 0.05891 0.05949 0.06574 0.06762 0.07022 Eigenvalues --- 0.07309 0.08252 0.08637 0.09416 0.12338 Eigenvalues --- 0.14430 0.15113 0.15880 0.15974 0.15982 Eigenvalues --- 0.16003 0.16004 0.16009 0.16011 0.16022 Eigenvalues --- 0.16054 0.16083 0.16157 0.17013 0.17468 Eigenvalues --- 0.17946 0.18859 0.20429 0.21966 0.22249 Eigenvalues --- 0.22716 0.22811 0.23422 0.23936 0.24189 Eigenvalues --- 0.24261 0.24689 0.24899 0.25004 0.25013 Eigenvalues --- 0.25197 0.25786 0.25890 0.26680 0.27470 Eigenvalues --- 0.28158 0.28796 0.29465 0.30276 0.31217 Eigenvalues --- 0.32686 0.33010 0.33875 0.34454 0.34508 Eigenvalues --- 0.34558 0.34645 0.34817 0.35089 0.35400 Eigenvalues --- 0.35421 0.35446 0.35481 0.35511 0.35564 Eigenvalues --- 0.35587 0.35659 0.35721 0.36042 0.36061 Eigenvalues --- 0.36396 0.41296 0.42130 0.42463 0.42797 Eigenvalues --- 0.42973 0.44208 0.45337 0.45647 0.46461 Eigenvalues --- 0.46776 0.47257 0.47612 0.47677 0.47984 Eigenvalues --- 0.48967 0.49357 0.49694 0.50303 0.52790 Eigenvalues --- 0.53528 0.54388 0.56453 0.57408 0.61819 Eigenvalues --- 0.64567 0.67226 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.51219395D-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: 0.72743 0.27257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 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-3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 0.00000 -0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.684080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702329 2.570470 2 9 0 -3.564999 -1.114179 1.737623 3 9 0 -6.999094 -1.095565 -1.435156 4 8 0 -0.862144 0.280418 -1.255492 5 7 0 -2.126954 2.034444 0.725086 6 7 0 1.548481 -1.023539 0.234883 7 7 0 -1.823596 2.734438 -0.388026 8 7 0 -3.505516 3.733550 0.729334 9 7 0 8.645259 0.941855 -1.674434 10 6 0 -1.552605 -0.212115 -0.136552 11 6 0 -0.885703 -1.564376 0.263641 12 6 0 -1.427515 0.802198 1.023177 13 6 0 -3.028600 -0.454409 -0.474304 14 6 0 -0.803189 -2.516041 -0.930992 15 6 0 0.477802 -1.384743 0.873809 16 6 0 -3.962325 -0.889774 0.466346 17 6 0 -3.505766 -0.248691 -1.770254 18 6 0 2.649117 -0.969157 1.059425 19 6 0 -5.297603 -1.112387 0.175618 20 6 0 -4.837409 -0.458847 -2.113373 21 6 0 -3.131524 2.640534 1.374643 22 6 0 2.401410 -1.305531 2.367209 23 6 0 -5.712465 -0.887615 -1.128202 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680146 3.741453 -0.342059 26 6 0 5.121811 -0.587491 1.254835 27 6 0 4.012599 -0.151064 -0.844334 28 6 0 6.331139 -0.200175 0.703339 29 6 0 5.217107 0.237900 -1.407378 30 6 0 6.385652 0.216260 -0.634577 31 6 0 7.631341 0.616200 -1.208088 32 1 0 -1.529123 -2.009809 1.028751 33 1 0 -0.369373 1.031724 1.173170 34 1 0 -1.842813 0.403436 1.948689 35 1 0 -0.146161 -2.103338 -1.697950 36 1 0 -1.793757 -2.677179 -1.363974 37 1 0 -0.405019 -3.482865 -0.612489 38 1 0 -1.058666 1.234934 -1.317593 39 1 0 -2.798053 0.078651 -2.523532 40 1 0 -5.985817 -1.448931 0.941720 41 1 0 -5.195618 -0.296148 -3.123578 42 1 0 -3.545618 2.261290 2.298611 43 1 0 3.084232 -1.338165 3.204187 44 1 0 -2.700303 4.504348 -1.108271 45 1 0 5.100812 -0.913991 2.289281 46 1 0 3.102731 -0.136492 -1.433706 47 1 0 7.236261 -0.220293 1.300818 48 1 0 5.259457 0.559828 -2.442500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600762 4.267208 6.291880 0.000000 5 N 5.063943 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330490 8.709492 3.119718 4.806286 7 N 5.921062 4.728924 6.523126 2.774726 1.349457 8 N 7.144553 4.951834 6.341172 4.780279 2.188015 9 N 9.346242 12.843668 15.778279 9.539587 11.090177 10 C 3.853425 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661507 2.958340 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088315 6.376611 2.815841 5.020146 15 C 1.747397 4.142900 7.830639 3.016976 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252697 9.966287 4.387394 5.651925 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649722 21 C 5.945892 3.797041 6.067248 4.199743 1.341055 22 C 1.710911 6.002585 10.142560 5.127376 5.861577 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631326 11.124446 5.184324 6.609319 25 C 7.062633 5.355857 6.576086 4.014754 2.087749 26 C 4.699993 8.716144 12.426203 6.546964 7.726564 27 C 4.971360 8.063131 11.067905 4.911043 6.703256 28 C 6.074220 9.991931 13.530336 7.470697 8.748333 29 C 6.288586 9.425737 12.288794 6.081296 7.855584 30 C 6.761532 10.315661 13.472684 7.274627 8.810161 31 C 8.186046 11.705958 14.731983 8.500253 10.048528 32 H 2.768402 2.334405 6.068547 3.302691 4.099463 33 H 3.267968 3.890441 7.435181 2.589533 2.072515 34 H 3.397279 2.305131 6.347018 3.353151 2.058671 35 H 4.379796 4.946721 6.931620 2.527982 5.188052 36 H 4.785277 3.898739 5.440781 3.102749 5.164744 37 H 3.825532 4.595560 7.061006 3.845090 5.932527 38 H 5.197538 4.597215 6.382298 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323010 3.850846 40 H 6.934188 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754068 5.446152 42 H 5.850909 3.421823 6.093930 4.874067 2.130738 43 H 2.446362 6.812727 11.102063 6.171097 6.684078 44 H 7.997365 6.357252 7.067211 4.608913 3.128953 45 H 4.430974 8.685660 12.661442 7.039096 7.961193 46 H 4.901272 7.447940 10.147250 3.990715 6.059946 47 H 6.773856 10.846983 14.522292 8.507032 9.648062 48 H 7.112382 9.906904 12.410767 6.241879 8.171118 6 7 8 9 10 6 N 0.000000 7 N 5.087368 0.000000 8 N 6.958252 2.252903 0.000000 9 N 7.607399 10.698837 12.696967 0.000000 10 C 3.226935 2.969655 4.486858 10.377531 0.000000 11 C 2.493709 4.447934 5.928601 10.043732 1.559976 12 C 3.579285 2.425268 3.605171 10.428680 1.545785 13 C 4.666533 3.410018 4.383514 11.818158 1.533410 14 C 3.019466 5.376204 7.008327 10.088752 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294069 4.653275 12.918551 2.574774 17 C 5.492393 3.693144 4.701722 12.209585 2.546597 18 C 1.376308 5.984721 7.752671 6.861463 4.433727 19 C 6.846918 5.213874 5.196276 14.214289 3.864318 20 C 6.827355 4.717728 5.237472 13.562336 3.841697 21 C 6.052019 2.196928 1.323246 12.283118 3.593647 22 C 2.313833 6.462457 7.935159 7.769895 4.806102 23 C 7.389034 5.365671 5.447590 14.484114 4.329446 24 C 2.452421 6.704203 8.605416 5.392099 5.544180 25 C 6.396820 1.322826 1.352472 11.742136 4.116343 26 C 3.741541 7.872286 9.663246 4.830548 6.828228 27 C 2.828038 6.526524 8.607479 4.831674 5.610363 28 C 4.875571 8.735144 10.594085 3.509015 7.928365 29 C 4.212726 7.539448 9.636869 3.509857 6.902645 30 C 5.068657 8.590329 10.586160 2.591064 7.965391 31 C 6.463134 9.723954 11.726085 1.162565 9.283273 32 H 3.327852 4.960026 6.081279 10.933323 2.142473 33 H 2.963555 2.729713 4.163201 9.454126 2.159293 34 H 4.058851 3.300632 3.916767 11.109301 2.193480 35 H 2.788121 5.285241 7.158648 9.303914 2.827149 36 H 4.057267 5.498996 6.957694 11.052910 2.764282 37 H 3.253073 6.381035 7.968075 10.129827 3.498754 38 H 3.782605 1.922947 4.052168 9.714906 1.932041 39 H 5.264602 3.544454 4.943675 11.507192 2.708017 40 H 7.579329 6.049205 5.749358 15.054185 4.727129 41 H 7.569097 5.295114 5.825792 13.971490 4.711786 42 H 6.403040 3.226026 2.152159 12.889665 4.002480 43 H 3.357720 7.319622 8.675942 7.741088 5.824842 44 H 7.100265 2.102367 2.149252 11.905195 4.950400 45 H 4.105071 8.272027 9.904643 5.631900 7.116548 46 H 2.446780 5.796928 7.957693 5.651584 4.833268 47 H 5.842282 9.677998 11.460595 3.491130 8.905631 48 H 4.842187 7.688916 9.846714 3.492782 7.233082 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818041 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914315 18 C 3.671853 4.444990 5.903707 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823827 20 C 4.742191 4.801620 2.440974 4.680278 6.167010 21 C 4.894824 2.531137 3.606643 6.109612 5.429634 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568922 7.040525 5.325685 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166604 6.699148 8.332878 6.603240 4.727327 27 C 5.217127 5.830192 7.057437 5.365858 4.119316 28 C 7.357798 7.829672 9.436959 7.676777 5.974430 29 C 6.579118 7.097677 8.327160 6.637401 5.504343 30 C 7.539898 8.008561 9.439472 7.696282 6.304057 31 C 8.914087 9.331453 10.738669 9.001612 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639793 4.941121 40 H 5.146288 5.084519 3.426270 5.612968 6.464294 41 H 5.626457 5.709688 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915531 6.385463 5.613512 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979282 45 H 6.353313 6.867851 8.598603 6.913317 4.857715 46 H 4.563709 5.238371 6.214076 4.601215 3.711200 47 H 8.297505 8.728321 10.419849 8.653565 6.871321 48 H 7.042616 7.535599 8.578716 6.964287 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812395 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738758 4.286964 6.822392 4.495996 4.968145 22 C 6.654567 7.289049 1.372883 8.007196 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913193 7.792710 1.469597 9.263348 9.160904 25 C 4.872963 4.317712 7.249485 5.538847 5.043199 26 C 9.123301 9.148827 2.509596 10.488300 10.514155 27 C 8.115601 7.575795 2.480455 9.415110 8.945828 28 C 10.319259 10.143259 3.778283 11.676398 11.521165 29 C 9.436337 8.743967 3.759877 10.718595 10.103325 30 C 10.464988 9.967251 4.270427 11.786440 11.340181 31 C 11.810368 11.184777 5.698906 13.117175 12.547709 32 H 2.737015 3.852672 4.305993 3.966693 4.819044 33 H 4.135343 4.487780 3.623223 5.466240 5.743389 34 H 2.891723 4.125677 4.780401 4.168582 5.119715 35 H 4.551925 3.838214 4.086937 5.570422 4.988461 36 H 3.353740 2.998931 5.341284 4.134714 3.840106 37 H 4.532376 4.627627 4.294388 5.493420 5.571662 38 H 4.015976 2.897299 4.925026 5.070324 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668793 4.780926 7.095499 4.354107 5.341673 43 H 7.573031 8.328270 2.219346 8.915064 9.581338 44 H 5.759225 4.866042 7.954523 6.319972 5.496431 45 H 9.244681 9.539163 2.743429 10.612916 10.879281 46 H 7.354770 6.618012 2.667358 8.608595 7.975693 47 H 11.249572 11.172440 4.654134 12.615849 12.549387 48 H 9.777729 8.828066 4.627650 11.004652 10.153459 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037194 8.844632 0.000000 24 C 7.818884 2.537353 9.797081 0.000000 25 C 2.088739 7.657310 5.589387 7.946454 0.000000 26 C 8.862959 3.025482 11.097319 1.402697 9.064236 27 C 7.984695 3.773954 9.757046 1.402233 7.758660 28 C 9.902639 4.408293 12.201455 2.424119 9.891033 29 C 9.122057 4.955586 10.990917 2.424830 8.704963 30 C 10.024505 5.215434 12.158398 2.801036 9.731456 31 C 11.252008 6.620271 13.428515 4.229534 10.809439 32 H 4.930824 4.211480 4.838608 5.685552 6.023370 33 H 3.202864 3.816508 6.126076 4.650520 3.870170 34 H 2.644789 4.594471 5.109626 6.045821 4.134127 35 H 6.391990 4.863346 5.725935 4.887790 6.513148 36 H 6.129250 5.779495 4.314441 6.389363 6.559636 37 H 6.991319 4.636316 5.930453 5.351449 7.578925 38 H 3.677035 5.657196 5.118488 5.617437 3.140621 39 H 4.676560 7.271157 3.372597 7.414518 4.264838 40 H 5.005810 8.508710 2.162030 9.979220 6.286146 41 H 5.754875 9.427748 2.144408 9.833102 5.510596 42 H 1.081211 6.934988 5.133602 8.207328 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462058 44 H 3.134424 8.477094 6.176307 8.510971 1.081432 45 H 9.013466 2.728763 11.340496 2.164408 9.441420 46 H 7.380015 4.038002 8.852412 2.146097 7.047823 47 H 10.755498 5.068601 13.191473 3.407417 10.804147 48 H 9.450316 5.897567 11.144754 3.408387 8.807490 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388426 33 H 5.725525 4.966989 6.828995 6.204687 7.040120 34 H 7.068902 6.511090 8.290280 7.818763 8.626467 35 H 6.226417 4.672827 7.165447 5.859221 7.012551 36 H 7.684402 6.353349 8.742040 7.592876 8.706706 37 H 6.512753 5.538050 7.608107 6.788537 7.732867 38 H 6.938078 5.278512 7.794416 6.355113 7.544672 39 H 8.800230 7.018365 9.686722 8.094068 9.376967 40 H 11.145381 10.239275 12.382391 11.570184 12.582162 41 H 11.211812 9.487215 12.145807 10.566711 11.856791 42 H 9.183101 8.533709 10.303107 9.726962 10.555371 43 H 2.918084 4.319906 4.253430 5.319743 5.296387 44 H 9.627905 8.173467 10.343181 8.998745 10.058163 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357899 3.258343 0.000000 34 H 9.988499 2.601623 1.779663 0.000000 35 H 8.253811 3.058795 4.256967 4.739253 0.000000 36 H 9.985145 2.498108 4.714014 4.523972 1.776346 37 H 9.041027 2.475312 4.855035 4.871368 1.774353 38 H 8.712695 4.031751 2.592358 3.460473 3.481580 39 H 10.525760 4.311678 4.524648 4.584618 3.532024 40 H 13.939635 4.492692 6.144238 4.648626 6.441870 41 H 13.001245 5.798419 6.596812 6.120343 5.549357 42 H 11.829103 4.890918 3.587057 2.544329 6.824865 43 H 6.630529 5.144576 4.654975 5.374498 5.920462 44 H 11.039498 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837089 5.912228 7.075702 6.696513 46 H 4.596277 5.570195 4.496224 6.015856 3.807047 47 H 2.674027 8.950326 7.709054 9.123506 8.187711 48 H 2.674470 8.045957 6.706674 8.351601 6.071862 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154011 4.697137 2.411792 0.000000 40 H 4.939452 6.139850 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393122 7.164718 4.507246 5.345636 4.643432 43 H 6.815851 5.598359 6.650635 8.331591 9.348626 44 H 7.243033 8.325245 3.664403 4.647505 7.102013 45 H 7.999386 6.733020 7.454301 9.302719 11.181030 46 H 5.516842 4.917003 4.383094 6.004436 9.485085 47 H 9.730294 8.526094 8.819273 10.742554 13.283894 48 H 7.835129 7.195735 6.452896 8.072271 11.914035 41 42 43 44 45 41 H 0.000000 42 H 6.217968 0.000000 43 H 10.472933 7.598095 0.000000 44 H 5.773458 4.165658 9.284023 0.000000 45 H 11.648916 9.211039 2.254678 10.087574 0.000000 46 H 8.470168 7.992501 4.791076 7.437640 4.296215 47 H 13.195932 11.108679 4.702318 11.263269 2.453246 48 H 10.512143 10.144084 6.341849 8.983161 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497563184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1449 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2799 2560. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000002945 -0.000001977 2 9 0.000000472 -0.000002135 -0.000000258 3 9 -0.000000280 0.000001398 0.000000449 4 8 -0.000000284 0.000001377 0.000000616 5 7 -0.000000125 -0.000000829 0.000003066 6 7 0.000000147 -0.000000185 -0.000001452 7 7 -0.000000127 0.000000321 0.000003563 8 7 0.000000000 -0.000001063 0.000005408 9 7 -0.000000424 0.000002176 -0.000000778 10 6 -0.000000062 0.000000063 0.000000232 11 6 0.000000016 -0.000000322 -0.000001562 12 6 0.000000216 -0.000001267 0.000001349 13 6 -0.000000099 0.000000415 0.000000245 14 6 -0.000000124 0.000001024 -0.000002601 15 6 0.000000311 -0.000001030 -0.000001582 16 6 0.000000086 -0.000000650 -0.000000215 17 6 -0.000000342 0.000001866 0.000000696 18 6 0.000000131 -0.000001166 -0.000001630 19 6 0.000000093 -0.000000389 0.000000053 20 6 -0.000000457 0.000002232 0.000000677 21 6 0.000000325 -0.000001752 0.000003812 22 6 0.000000593 -0.000002691 -0.000001895 23 6 -0.000000248 0.000001071 0.000000413 24 6 0.000000193 -0.000000460 -0.000001418 25 6 -0.000000113 0.000000298 0.000004806 26 6 0.000000354 -0.000001300 -0.000001718 27 6 -0.000000201 0.000001086 -0.000001038 28 6 0.000000162 -0.000000603 -0.000001637 29 6 -0.000000241 0.000001769 -0.000000786 30 6 -0.000000108 0.000000929 -0.000001110 31 6 -0.000000376 0.000001570 -0.000000899 32 1 0.000000301 -0.000001256 -0.000001830 33 1 0.000000237 -0.000001374 0.000001362 34 1 0.000000449 -0.000002298 0.000000955 35 1 -0.000000321 0.000001907 -0.000002255 36 1 -0.000000212 0.000001481 -0.000002546 37 1 -0.000000023 0.000000656 -0.000003779 38 1 -0.000000329 0.000001453 0.000001746 39 1 -0.000000587 0.000002751 0.000000821 40 1 0.000000260 -0.000001283 -0.000000205 41 1 -0.000000706 0.000003375 0.000000924 42 1 0.000000495 -0.000002715 0.000003407 43 1 0.000000766 -0.000003589 -0.000002144 44 1 -0.000000408 0.000001188 0.000005828 45 1 0.000000545 -0.000002487 -0.000002115 46 1 -0.000000333 0.000001716 -0.000000753 47 1 0.000000293 -0.000001282 -0.000001800 48 1 -0.000000586 0.000002949 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005828 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000039 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 21 22 80 DE= -8.64D-12 DEPred=-1.68D-12 R= 5.13D+00 Trust test= 5.13D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00066 0.00252 0.00277 0.00360 0.00527 Eigenvalues --- 0.00562 0.00992 0.01253 0.01495 0.01535 Eigenvalues --- 0.01811 0.01915 0.01963 0.02075 0.02076 Eigenvalues --- 0.02136 0.02146 0.02166 0.02175 0.02188 Eigenvalues --- 0.02194 0.02207 0.02212 0.02238 0.02247 Eigenvalues --- 0.02254 0.02270 0.02277 0.02302 0.02481 Eigenvalues --- 0.02519 0.02560 0.02935 0.03888 0.04325 Eigenvalues --- 0.04857 0.04966 0.05517 0.05615 0.05692 Eigenvalues --- 0.05855 0.05940 0.06595 0.06760 0.07018 Eigenvalues --- 0.07316 0.08217 0.08610 0.09405 0.12290 Eigenvalues --- 0.14268 0.14957 0.15779 0.15958 0.15977 Eigenvalues --- 0.16003 0.16003 0.16009 0.16011 0.16015 Eigenvalues --- 0.16053 0.16084 0.16149 0.16943 0.17417 Eigenvalues --- 0.17915 0.18836 0.20149 0.21919 0.22196 Eigenvalues --- 0.22690 0.22769 0.23381 0.23898 0.24138 Eigenvalues --- 0.24257 0.24645 0.24923 0.25000 0.25016 Eigenvalues --- 0.25180 0.25779 0.25906 0.26678 0.27434 Eigenvalues --- 0.28144 0.28784 0.29437 0.30264 0.31116 Eigenvalues --- 0.32585 0.32960 0.33879 0.34452 0.34512 Eigenvalues --- 0.34556 0.34632 0.34815 0.35092 0.35372 Eigenvalues --- 0.35407 0.35433 0.35463 0.35480 0.35546 Eigenvalues --- 0.35574 0.35655 0.35708 0.36044 0.36055 Eigenvalues --- 0.36402 0.41285 0.42172 0.42446 0.42762 Eigenvalues --- 0.42962 0.44170 0.45363 0.45629 0.46471 Eigenvalues --- 0.46775 0.47028 0.47591 0.47678 0.47878 Eigenvalues --- 0.48994 0.49342 0.49429 0.50269 0.52727 Eigenvalues --- 0.53521 0.54343 0.56398 0.57319 0.61499 Eigenvalues --- 0.64460 0.67038 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.89782082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.58460950D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96923 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13423 -0.00000 0.00000 -0.00001 -0.00001 3.13422 D5 -2.80787 -0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72786 -0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 -0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00003 0.00003 0.93423 D67 -0.11355 0.00000 0.00000 0.00003 0.00003 -0.11352 D68 3.00037 0.00000 0.00000 0.00003 0.00003 3.00040 D69 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D70 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D72 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D73 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00782 0.00000 0.00000 0.00000 0.00000 0.00783 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D78 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D79 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00001 0.00001 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.590187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749604 -1.702377 2.570462 2 9 0 -3.564989 -1.114148 1.737640 3 9 0 -6.999111 -1.095547 -1.435110 4 8 0 -0.862147 0.280382 -1.255518 5 7 0 -2.126923 2.034444 0.725050 6 7 0 1.548473 -1.023549 0.234885 7 7 0 -1.823573 2.734418 -0.388076 8 7 0 -3.505460 3.733570 0.729296 9 7 0 8.645235 0.941944 -1.674395 10 6 0 -1.552602 -0.212131 -0.136566 11 6 0 -0.885710 -1.564393 0.263639 12 6 0 -1.427493 0.802195 1.023150 13 6 0 -3.028603 -0.454417 -0.474302 14 6 0 -0.803202 -2.516068 -0.930986 15 6 0 0.477796 -1.384766 0.873807 16 6 0 -3.962324 -0.889759 0.466363 17 6 0 -3.505777 -0.248714 -1.770251 18 6 0 2.649110 -0.969177 1.059425 19 6 0 -5.297607 -1.112362 0.175649 20 6 0 -4.837426 -0.458862 -2.113355 21 6 0 -3.131473 2.640558 1.374616 22 6 0 2.401407 -1.305574 2.367205 23 6 0 -5.712477 -0.887605 -1.128170 24 6 0 3.944245 -0.567408 0.492926 25 6 0 -2.680108 3.741445 -0.342111 26 6 0 5.121811 -0.587550 1.254826 27 6 0 4.012576 -0.150988 -0.844303 28 6 0 6.331135 -0.200210 0.703338 29 6 0 5.217080 0.237999 -1.407339 30 6 0 6.385634 0.216304 -0.634554 31 6 0 7.631320 0.616269 -1.208056 32 1 0 -1.529132 -2.009816 1.028752 33 1 0 -0.369347 1.031713 1.173130 34 1 0 -1.842787 0.403448 1.948670 35 1 0 -0.146170 -2.103377 -1.697947 36 1 0 -1.793771 -2.677201 -1.363968 37 1 0 -0.405041 -3.482894 -0.612475 38 1 0 -1.058661 1.234898 -1.317629 39 1 0 -2.798068 0.078610 -2.523540 40 1 0 -5.985817 -1.448887 0.941763 41 1 0 -5.195641 -0.296175 -3.123560 42 1 0 -3.545557 2.261333 2.298596 43 1 0 3.084230 -1.338215 3.204181 44 1 0 -2.700268 4.504329 -1.108333 45 1 0 5.100822 -0.914115 2.289251 46 1 0 3.102700 -0.136373 -1.433663 47 1 0 7.236264 -0.220374 1.300804 48 1 0 5.259420 0.559989 -2.442442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.743880 4.675455 0.000000 4 O 4.600782 4.267208 6.291881 0.000000 5 N 5.063970 3.606523 6.180724 2.932413 0.000000 6 N 2.560063 5.330476 8.709493 3.119715 4.806259 7 N 5.921093 4.728917 6.523121 2.774723 1.349457 8 N 7.144577 4.951835 6.341184 4.780282 2.188015 9 N 9.346241 12.843638 15.778282 9.539571 11.090098 10 C 3.853439 2.894128 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362330 2.389893 3.834729 12 C 3.661531 2.958337 6.378667 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906183 14 C 3.915794 4.088326 6.376622 2.815835 5.020145 15 C 1.747397 4.142892 7.830637 3.016983 4.300894 16 C 5.223969 1.350692 3.588875 3.734327 3.462164 17 C 6.250056 3.613554 3.610101 2.744754 3.652475 18 C 2.535535 6.252680 9.966285 4.387400 5.651906 19 C 6.530851 2.332763 2.343063 4.864286 4.500829 20 C 7.395903 4.108364 2.353352 4.133426 4.649725 21 C 5.945914 3.797043 6.067261 4.199747 1.341055 22 C 1.710911 6.002572 10.142556 5.127393 5.861584 23 C 7.490143 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631305 11.124445 5.184323 6.609281 25 C 7.062663 5.355853 6.576087 4.014755 2.087749 26 C 4.699993 8.716129 12.426205 6.546975 7.726556 27 C 4.971359 8.063100 11.067903 4.911018 6.703166 28 C 6.074219 9.991913 13.530338 7.470702 8.748308 29 C 6.288585 9.425706 12.288793 6.081270 7.855487 30 C 6.761531 10.315634 13.472685 7.274616 8.810096 31 C 8.186045 11.705930 14.731985 8.500239 10.048454 32 H 2.768398 2.334406 6.068539 3.302691 4.099467 33 H 3.268002 3.890439 7.435181 2.589533 2.072515 34 H 3.397296 2.305127 6.347017 3.353151 2.058671 35 H 4.379786 4.946731 6.931638 2.527978 5.188050 36 H 4.785267 3.898758 5.440795 3.102738 5.164745 37 H 3.825511 4.595570 7.061014 3.845087 5.932527 38 H 5.197564 4.597213 6.382297 0.976513 2.439876 39 H 6.458076 4.490934 4.495786 2.323011 3.850852 40 H 6.934178 2.570191 2.607899 5.836986 5.203040 41 H 8.351361 5.192241 2.596606 4.754069 5.446156 42 H 5.850925 3.421830 6.093950 4.874072 2.130738 43 H 2.446363 6.812713 11.102057 6.171115 6.684088 44 H 7.997397 6.357247 7.067209 4.608913 3.128953 45 H 4.430974 8.685653 12.661444 7.039119 7.961220 46 H 4.901270 7.447905 10.147246 3.990668 6.059823 47 H 6.773856 10.846968 14.522295 8.507044 9.648055 48 H 7.112380 9.906867 12.410766 6.241839 8.170991 6 7 8 9 10 6 N 0.000000 7 N 5.087346 0.000000 8 N 6.958223 2.252903 0.000000 9 N 7.607399 10.698762 12.696861 0.000000 10 C 3.226925 2.969652 4.486861 10.377509 0.000000 11 C 2.493710 4.447932 5.928603 10.043734 1.559975 12 C 3.579256 2.425268 3.605171 10.428620 1.545785 13 C 4.666528 3.410014 4.383523 11.818144 1.533410 14 C 3.019478 5.376199 7.008332 10.088779 2.549673 15 C 1.298095 4.884294 6.487262 8.866451 2.553124 16 C 5.517279 4.294063 4.653281 12.918533 2.574774 17 C 5.492393 3.693142 4.701736 12.209584 2.546597 18 C 1.376308 5.984711 7.752647 6.861462 4.433723 19 C 6.846913 5.213867 5.196284 14.214277 3.864318 20 C 6.827357 4.717725 5.237488 13.562340 3.841697 21 C 6.051988 2.196928 1.323246 12.283020 3.593652 22 C 2.313833 6.462473 7.935161 7.769894 4.806108 23 C 7.389033 5.365666 5.447602 14.484112 4.329446 24 C 2.452421 6.704173 8.605369 5.392098 5.544169 25 C 6.396795 1.322826 1.352472 11.742043 4.116343 26 C 3.741539 7.872290 9.663232 4.830548 6.828229 27 C 2.828040 6.526434 8.607373 4.831675 5.610333 28 C 4.875570 8.735129 10.594050 3.509015 7.928360 29 C 4.212728 7.539350 9.636749 3.509857 6.902614 30 C 5.068657 8.590270 10.586075 2.591064 7.965372 31 C 6.463134 9.723884 11.725987 1.162565 9.283252 32 H 3.327853 4.960026 6.081285 10.933327 2.142473 33 H 2.963518 2.729715 4.163199 9.454054 2.159292 34 H 4.058821 3.300632 3.916767 11.109238 2.193480 35 H 2.788133 5.285234 7.158651 9.303942 2.827150 36 H 4.057277 5.498989 6.957702 11.052937 2.764281 37 H 3.253093 6.381031 7.968080 10.129874 3.498753 38 H 3.782596 1.922945 4.052171 9.714870 1.932041 39 H 5.264606 3.544455 4.943691 11.507196 2.708018 40 H 7.579322 6.049198 5.749363 15.054170 4.727129 41 H 7.569102 5.295112 5.825809 13.971501 4.711786 42 H 6.403007 3.226026 2.152159 12.889563 4.002487 43 H 3.357720 7.319643 8.675947 7.741085 5.824849 44 H 7.100244 2.102367 2.149253 11.905101 4.950400 45 H 4.105067 8.272069 9.904672 5.631901 7.116560 46 H 2.446784 5.796797 7.957552 5.651584 4.833223 47 H 5.842280 9.678004 11.460581 3.491130 8.905632 48 H 4.842189 7.688781 9.846556 3.492782 7.233042 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067797 0.000000 15 C 1.504566 2.904346 3.870114 2.485575 0.000000 16 C 3.156229 3.098078 1.395066 3.818051 4.486168 17 C 3.568259 3.636862 1.396242 3.626179 4.914317 18 C 3.671853 4.444970 5.903704 4.274701 2.218507 19 C 4.435866 4.400178 2.450247 4.836808 5.823822 20 C 4.742189 4.801622 2.440974 4.680283 6.167011 21 C 4.894827 2.531137 3.606653 6.109618 5.429628 22 C 3.911152 4.572706 6.187377 4.755300 2.436552 23 C 5.068813 5.083768 2.796136 5.176075 6.524919 24 C 4.937106 5.568888 7.040518 5.325698 3.581817 25 C 5.633713 3.474503 4.212384 6.559422 6.142382 26 C 6.166602 6.699138 8.332878 6.603237 4.727325 27 C 5.217131 5.830119 7.057419 5.365896 4.119317 28 C 7.357797 7.829649 9.436956 7.676782 5.974429 29 C 6.579121 7.097601 8.327141 6.637439 5.504344 30 C 7.539899 8.008508 9.439460 7.696305 6.304057 31 C 8.914089 9.331395 10.738656 9.001637 7.714350 32 H 1.094437 2.813853 2.631891 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147564 2.578103 34 H 2.761834 1.089980 2.830704 4.230453 3.120600 35 H 2.164542 4.181926 3.539039 1.090978 2.742199 36 H 2.170719 4.235409 2.693898 1.093007 3.440646 37 H 2.163160 4.699219 4.009220 1.093039 2.718561 38 H 3.219683 2.408841 2.728673 3.779485 3.745095 39 H 3.758316 3.870537 2.129939 3.639790 4.941125 40 H 5.146289 5.084517 3.426270 5.612981 6.464288 41 H 5.626455 5.709690 3.426319 5.387840 7.025088 42 H 5.084488 2.870895 3.915546 6.385473 5.613504 43 H 4.945540 5.449210 7.188815 5.796472 3.496614 44 H 6.481074 4.457462 5.009885 7.274358 6.979284 45 H 6.353308 6.867869 8.598610 6.913298 4.857711 46 H 4.563715 5.238271 6.214049 4.601273 3.711203 47 H 8.297503 8.728311 10.419850 8.653561 6.871319 48 H 7.042620 7.535502 8.578690 6.964339 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638455 6.812398 0.000000 19 C 1.384575 2.782637 7.996991 0.000000 20 C 2.757974 1.391104 8.147096 2.424535 0.000000 21 C 3.738766 4.286978 6.822365 4.496005 4.968160 22 C 6.654560 7.289054 1.372883 8.007188 8.555293 23 C 2.367610 2.385367 8.643400 1.386571 1.385686 24 C 7.913181 7.792712 1.469597 9.263340 9.160907 25 C 4.872961 4.317717 7.249471 5.538846 5.043203 26 C 9.123295 9.148835 2.509596 10.488294 10.514162 27 C 8.115581 7.575788 2.480454 9.415097 8.945826 28 C 10.319250 10.143265 3.778282 11.676391 11.521172 29 C 9.436316 8.743960 3.759877 10.718581 10.103324 30 C 10.464972 9.967250 4.270427 11.786429 11.340184 31 C 11.810350 11.184775 5.698906 13.117163 12.547713 32 H 2.737011 3.852664 4.305993 3.966687 4.819036 33 H 4.135342 4.487781 3.623199 5.466239 5.743390 34 H 2.891722 4.125678 4.780376 4.168580 5.119715 35 H 4.551937 3.838224 4.086943 5.570437 4.988474 36 H 3.353757 2.998930 5.341290 4.134732 3.840110 37 H 4.532384 4.627627 4.294399 5.493429 5.571664 38 H 4.015975 2.897300 4.925028 5.070323 4.216760 39 H 3.351529 1.084177 6.603578 3.866747 2.148513 40 H 2.152476 3.866009 8.649042 1.083426 3.410674 41 H 3.841999 2.165488 8.915739 3.400197 1.084112 42 H 3.668808 4.780944 7.095465 4.354124 5.341694 43 H 7.573023 8.328276 2.219346 8.915055 9.581340 44 H 5.759221 4.866045 7.954513 6.319968 5.496433 45 H 9.244681 9.539175 2.743428 10.612913 10.879290 46 H 7.354744 6.617997 2.667358 8.608577 7.975687 47 H 11.249566 11.172450 4.654133 12.615845 12.549396 48 H 9.777703 8.828054 4.627650 11.004635 10.153455 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037207 8.844629 0.000000 24 C 7.818836 2.537353 9.797079 0.000000 25 C 2.088739 7.657322 5.589388 7.946417 0.000000 26 C 8.862941 3.025483 11.097320 1.402697 9.064235 27 C 7.984595 3.773953 9.757041 1.402233 7.758560 28 C 9.902601 4.408293 12.201456 2.424119 9.891012 29 C 9.121945 4.955584 10.990912 2.424830 8.704851 30 C 10.024425 5.215433 12.158396 2.801035 9.731384 31 C 11.251918 6.620269 13.428513 4.229534 10.809355 32 H 4.930831 4.211478 4.838600 5.685553 6.023372 33 H 3.202860 3.816517 6.126076 4.650477 3.870171 34 H 2.644789 4.594465 5.109625 6.045782 4.134127 35 H 6.391994 4.863342 5.725951 4.887803 6.513147 36 H 6.129261 5.779492 4.314454 6.389375 6.559634 37 H 6.991324 4.636309 5.930459 5.351472 7.578924 38 H 3.677038 5.657214 5.118488 5.617427 3.140621 39 H 4.676575 7.271168 3.372597 7.414525 4.264845 40 H 5.005817 8.508698 2.162030 9.979208 6.286142 41 H 5.754891 9.427752 2.144409 9.833110 5.510602 42 H 1.081211 6.934977 5.133623 8.207274 3.148502 43 H 7.603479 1.080668 9.816027 2.946977 8.462076 44 H 3.134424 8.477111 6.176306 8.510939 1.081432 45 H 9.013486 2.728765 11.340499 2.164408 9.441461 46 H 7.379884 4.038000 8.852403 2.146097 7.047683 47 H 10.755479 5.068601 13.191475 3.407417 10.804148 48 H 9.450173 5.897565 11.144747 3.408387 8.807336 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137924 8.072445 7.516555 8.388429 33 H 5.725513 4.966897 6.828968 6.204593 7.040056 34 H 7.068884 6.511019 8.290250 7.818689 8.626412 35 H 6.226414 4.672868 7.165451 5.859262 7.012574 36 H 7.684400 6.353383 8.742044 7.592912 8.706727 37 H 6.512751 5.538111 7.608117 6.788601 7.732906 38 H 6.938089 5.278462 7.794417 6.355060 7.544645 39 H 8.800244 7.018363 9.686734 8.094066 9.376972 40 H 11.145372 10.239259 12.382380 11.570167 12.582148 41 H 11.211823 9.487220 12.145819 10.566717 11.856801 42 H 9.183074 8.533608 10.303062 9.726851 10.555286 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627911 8.173368 10.343165 8.998631 10.058093 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357830 3.258350 0.000000 34 H 9.988439 2.601629 1.779663 0.000000 35 H 8.253837 3.058795 4.256957 4.739251 0.000000 36 H 9.985169 2.498109 4.714010 4.523978 1.776346 37 H 9.041070 2.475312 4.855032 4.871369 1.774353 38 H 8.712663 4.031752 2.592359 3.460473 3.481575 39 H 10.525764 4.311670 4.524650 4.584620 3.532029 40 H 13.939620 4.492688 6.144236 4.648624 6.441886 41 H 13.001255 5.798409 6.596813 6.120345 5.549370 42 H 11.829008 4.890928 3.587052 2.544329 6.824872 43 H 6.630526 5.144575 4.654988 5.374495 5.920458 44 H 11.039414 6.955054 4.764171 5.186305 7.108645 45 H 4.580028 6.837083 5.912252 7.075710 6.696493 46 H 4.596277 5.570202 4.496099 6.015765 3.807114 47 H 2.674027 8.950324 7.709043 9.123489 8.187707 48 H 2.674469 8.045964 6.706558 8.351510 6.071919 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980836 4.814772 0.000000 39 H 3.154000 4.697133 2.411795 0.000000 40 H 4.939473 6.139861 6.048506 4.950082 0.000000 41 H 4.509786 6.277784 4.766568 2.499769 4.298834 42 H 6.393140 7.164727 4.507250 5.345653 4.643447 43 H 6.815847 5.598350 6.650656 8.331603 9.348611 44 H 7.243028 8.325242 3.664403 4.647511 7.102007 45 H 7.999368 6.732991 7.454333 9.302737 11.181023 46 H 5.516892 4.917093 4.383010 6.004424 9.485067 47 H 9.730290 8.526091 8.819286 10.742570 13.283884 48 H 7.835178 7.195819 6.452818 8.072262 11.914017 41 42 43 44 45 41 H 0.000000 42 H 6.217990 0.000000 43 H 10.472937 7.598085 0.000000 44 H 5.773462 4.165658 9.284046 0.000000 45 H 11.648928 9.211049 2.254684 10.087622 0.000000 46 H 8.470169 7.992376 4.791072 7.437499 4.296215 47 H 13.195947 11.108650 4.702319 11.263277 2.453247 48 H 10.512147 10.143945 6.341845 8.983000 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625086 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1506526403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 811 236. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000601 -0.000003017 -0.000001998 2 9 0.000000389 -0.000002139 -0.000000411 3 9 -0.000000174 0.000001398 0.000000460 4 8 -0.000000292 0.000001392 0.000000587 5 7 0.000000547 -0.000001285 0.000002785 6 7 0.000000000 -0.000000299 -0.000001425 7 7 -0.000000307 0.000000381 0.000003733 8 7 -0.000000018 -0.000000809 0.000004903 9 7 -0.000000291 0.000002205 -0.000000872 10 6 0.000000037 0.000000213 0.000000206 11 6 0.000000199 -0.000000488 -0.000001353 12 6 0.000000198 -0.000001206 0.000001436 13 6 -0.000000048 0.000000434 0.000000320 14 6 -0.000000083 0.000000969 -0.000002625 15 6 0.000000170 -0.000000915 -0.000001662 16 6 0.000000082 -0.000000702 0.000000107 17 6 -0.000000506 0.000001884 0.000000467 18 6 0.000000416 -0.000001192 -0.000001620 19 6 0.000000188 -0.000000416 0.000000133 20 6 -0.000000395 0.000002262 0.000000687 21 6 0.000000121 -0.000001492 0.000003715 22 6 0.000000553 -0.000002547 -0.000001958 23 6 -0.000000406 0.000001074 0.000000249 24 6 0.000000085 -0.000000428 -0.000001458 25 6 -0.000000307 0.000000359 0.000005232 26 6 0.000000274 -0.000001302 -0.000001682 27 6 -0.000000170 0.000001064 -0.000001044 28 6 0.000000236 -0.000000638 -0.000001443 29 6 -0.000000427 0.000001723 -0.000000835 30 6 -0.000000122 0.000000944 -0.000001204 31 6 -0.000000412 0.000001542 -0.000000816 32 1 0.000000301 -0.000001191 -0.000001877 33 1 0.000000228 -0.000001417 0.000001343 34 1 0.000000441 -0.000002310 0.000000961 35 1 -0.000000307 0.000001916 -0.000002285 36 1 -0.000000209 0.000001489 -0.000002534 37 1 -0.000000046 0.000000684 -0.000003783 38 1 -0.000000397 0.000001398 0.000001759 39 1 -0.000000530 0.000002799 0.000000833 40 1 0.000000247 -0.000001306 -0.000000192 41 1 -0.000000712 0.000003371 0.000000951 42 1 0.000000424 -0.000002832 0.000003567 43 1 0.000000789 -0.000003584 -0.000002122 44 1 -0.000000378 0.000001110 0.000005903 45 1 0.000000563 -0.000002453 -0.000002130 46 1 -0.000000298 0.000001701 -0.000000741 47 1 0.000000313 -0.000001269 -0.000001801 48 1 -0.000000566 0.000002924 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005903 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000058 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 21 22 81 DE= 2.36D-11 DEPred=-1.59D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00081 0.00148 0.00263 0.00368 0.00502 Eigenvalues --- 0.00576 0.00989 0.01245 0.01498 0.01534 Eigenvalues --- 0.01815 0.01924 0.01967 0.02075 0.02077 Eigenvalues --- 0.02137 0.02147 0.02169 0.02176 0.02193 Eigenvalues --- 0.02194 0.02208 0.02212 0.02238 0.02245 Eigenvalues --- 0.02254 0.02270 0.02277 0.02305 0.02481 Eigenvalues --- 0.02521 0.02555 0.02934 0.03891 0.04250 Eigenvalues --- 0.04851 0.04968 0.05521 0.05618 0.05697 Eigenvalues --- 0.05893 0.05942 0.06590 0.06761 0.07021 Eigenvalues --- 0.07307 0.08225 0.08656 0.09408 0.12354 Eigenvalues --- 0.14575 0.15150 0.15785 0.15964 0.15977 Eigenvalues --- 0.16003 0.16003 0.16009 0.16012 0.16017 Eigenvalues --- 0.16053 0.16083 0.16152 0.17023 0.17472 Eigenvalues --- 0.17934 0.18832 0.20415 0.22043 0.22270 Eigenvalues --- 0.22738 0.22896 0.23436 0.23924 0.24237 Eigenvalues --- 0.24278 0.24650 0.24848 0.25003 0.25009 Eigenvalues --- 0.25202 0.25782 0.25901 0.26674 0.27570 Eigenvalues --- 0.28168 0.28875 0.29467 0.30373 0.31206 Eigenvalues --- 0.32715 0.33024 0.34079 0.34457 0.34521 Eigenvalues --- 0.34559 0.34646 0.34825 0.35098 0.35394 Eigenvalues --- 0.35409 0.35442 0.35474 0.35515 0.35556 Eigenvalues --- 0.35593 0.35693 0.35727 0.35963 0.36057 Eigenvalues --- 0.36433 0.41345 0.42155 0.42470 0.42827 Eigenvalues --- 0.42960 0.44401 0.45332 0.45634 0.46463 Eigenvalues --- 0.46772 0.47292 0.47619 0.47680 0.47960 Eigenvalues --- 0.48946 0.49380 0.50080 0.50326 0.52798 Eigenvalues --- 0.53520 0.54422 0.56401 0.57490 0.62441 Eigenvalues --- 0.64347 0.67105 1.26458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.36874099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46673 0.53327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04217 0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96923 -0.00000 -0.00000 0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 0.00000 1.94567 A26 1.90619 0.00000 -0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 -0.00000 0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 -0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 -0.00000 0.00000 0.00000 1.98252 A37 2.10951 0.00000 0.00000 -0.00000 0.00000 2.10951 A38 2.19086 -0.00000 -0.00000 0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 0.00000 -0.00000 2.15804 A42 2.13391 0.00000 -0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 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-3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.488744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702367 2.570462 2 9 0 -3.564993 -1.114160 1.737633 3 9 0 -6.999105 -1.095550 -1.435127 4 8 0 -0.862146 0.280396 -1.255509 5 7 0 -2.126933 2.034443 0.725066 6 7 0 1.548476 -1.023546 0.234883 7 7 0 -1.823581 2.734426 -0.388054 8 7 0 -3.505478 3.733562 0.729317 9 7 0 8.645242 0.941912 -1.674409 10 6 0 -1.552603 -0.212125 -0.136561 11 6 0 -0.885708 -1.564388 0.263637 12 6 0 -1.427499 0.802194 1.023160 13 6 0 -3.028602 -0.454413 -0.474303 14 6 0 -0.803198 -2.516058 -0.930992 15 6 0 0.477798 -1.384760 0.873806 16 6 0 -3.962324 -0.889764 0.466356 17 6 0 -3.505773 -0.248703 -1.770252 18 6 0 2.649112 -0.969171 1.059424 19 6 0 -5.297606 -1.112369 0.175637 20 6 0 -4.837420 -0.458853 -2.113362 21 6 0 -3.131488 2.640548 1.374631 22 6 0 2.401407 -1.305564 2.367204 23 6 0 -5.712473 -0.887606 -1.128183 24 6 0 3.944248 -0.567407 0.492923 25 6 0 -2.680121 3.741449 -0.342086 26 6 0 5.121807 -0.587510 1.254835 27 6 0 4.012587 -0.151033 -0.844320 28 6 0 6.331132 -0.200179 0.703344 29 6 0 5.217092 0.237945 -1.407359 30 6 0 6.385640 0.216289 -0.634562 31 6 0 7.631327 0.616244 -1.208067 32 1 0 -1.529130 -2.009815 1.028749 33 1 0 -0.369355 1.031714 1.173145 34 1 0 -1.842795 0.403441 1.948677 35 1 0 -0.146166 -2.103362 -1.697950 36 1 0 -1.793766 -2.677190 -1.363975 37 1 0 -0.405035 -3.482884 -0.612485 38 1 0 -1.058664 1.234912 -1.317616 39 1 0 -2.798062 0.078628 -2.523537 40 1 0 -5.985818 -1.448902 0.941746 41 1 0 -5.195633 -0.296161 -3.123566 42 1 0 -3.545575 2.261315 2.298606 43 1 0 3.084230 -1.338206 3.204181 44 1 0 -2.700280 4.504337 -1.108303 45 1 0 5.100812 -0.914036 2.289272 46 1 0 3.102717 -0.136447 -1.433688 47 1 0 7.236256 -0.220311 1.300819 48 1 0 5.259439 0.559899 -2.442473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743882 4.675455 0.000000 4 O 4.600776 4.267208 6.291880 0.000000 5 N 5.063961 3.606523 6.180724 2.932413 0.000000 6 N 2.560063 5.330481 8.709492 3.119716 4.806267 7 N 5.921084 4.728919 6.523122 2.774725 1.349457 8 N 7.144570 4.951833 6.341181 4.780282 2.188015 9 N 9.346242 12.843648 15.778280 9.539576 11.090125 10 C 3.853435 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362330 2.389893 3.834728 12 C 3.661523 2.958338 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088323 6.376618 2.815837 5.020146 15 C 1.747397 4.142895 7.830638 3.016981 4.300895 16 C 5.223970 1.350692 3.588875 3.734327 3.462164 17 C 6.250054 3.613555 3.610100 2.744754 3.652475 18 C 2.535535 6.252686 9.966285 4.387398 5.651911 19 C 6.530853 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649725 21 C 5.945907 3.797042 6.067258 4.199746 1.341055 22 C 1.710911 6.002577 10.142557 5.127387 5.861581 23 C 7.490144 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631313 11.124445 5.184323 6.609293 25 C 7.062654 5.355853 6.576087 4.014755 2.087750 26 C 4.699993 8.716132 12.426203 6.546968 7.726547 27 C 4.971360 8.063114 11.067905 4.911031 6.703207 28 C 6.074220 9.991917 13.530336 7.470697 8.748307 29 C 6.288586 9.425719 12.288794 6.081283 7.855530 30 C 6.761532 10.315643 13.472685 7.274619 8.810118 31 C 8.186046 11.705940 14.731984 8.500243 10.048479 32 H 2.768399 2.334406 6.068542 3.302691 4.099465 33 H 3.267991 3.890440 7.435181 2.589533 2.072515 34 H 3.397290 2.305129 6.347018 3.353151 2.058671 35 H 4.379788 4.946729 6.931633 2.527981 5.188052 36 H 4.785270 3.898754 5.440791 3.102740 5.164744 37 H 3.825517 4.595567 7.061010 3.845088 5.932526 38 H 5.197557 4.597213 6.382296 0.976513 2.439877 39 H 6.458073 4.490934 4.495786 2.323010 3.850851 40 H 6.934182 2.570191 2.607898 5.836986 5.203041 41 H 8.351361 5.192241 2.596606 4.754068 5.446156 42 H 5.850919 3.421827 6.093946 4.874071 2.130738 43 H 2.446362 6.812718 11.102059 6.171109 6.684085 44 H 7.997387 6.357247 7.067209 4.608914 3.128953 45 H 4.430975 8.685651 12.661441 7.039106 7.961191 46 H 4.901271 7.447922 10.147250 3.990694 6.059886 47 H 6.773856 10.846970 14.522292 8.507035 9.648042 48 H 7.112381 9.906884 12.410768 6.241859 8.171051 6 7 8 9 10 6 N 0.000000 7 N 5.087354 0.000000 8 N 6.958232 2.252903 0.000000 9 N 7.607399 10.698789 12.696898 0.000000 10 C 3.226928 2.969653 4.486860 10.377516 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579265 2.425268 3.605171 10.428640 1.545785 13 C 4.666530 3.410015 4.383520 11.818148 1.533410 14 C 3.019474 5.376201 7.008331 10.088768 2.549673 15 C 1.298095 4.884294 6.487263 8.866451 2.553124 16 C 5.517282 4.294064 4.653278 12.918539 2.574774 17 C 5.492393 3.693142 4.701732 12.209584 2.546597 18 C 1.376308 5.984714 7.752654 6.861462 4.433724 19 C 6.846914 5.213869 5.196281 14.214280 3.864318 20 C 6.827356 4.717726 5.237484 13.562338 3.841697 21 C 6.051997 2.196928 1.323246 12.283053 3.593650 22 C 2.313833 6.462468 7.935160 7.769895 4.806106 23 C 7.389033 5.365667 5.447598 14.484112 4.329446 24 C 2.452421 6.704183 8.605384 5.392099 5.544172 25 C 6.396803 1.322826 1.352472 11.742076 4.116343 26 C 3.741541 7.872278 9.663223 4.830548 6.828225 27 C 2.828038 6.526477 8.607422 4.831674 5.610347 28 C 4.875571 8.735125 10.594050 3.509015 7.928359 29 C 4.212727 7.539395 9.636802 3.509857 6.902628 30 C 5.068657 8.590291 10.586104 2.591064 7.965378 31 C 6.463134 9.723909 11.726021 1.162565 9.283259 32 H 3.327853 4.960025 6.081282 10.933325 2.142472 33 H 2.963529 2.729715 4.163200 9.454078 2.159292 34 H 4.058830 3.300632 3.916767 11.109258 2.193480 35 H 2.788128 5.285238 7.158652 9.303930 2.827150 36 H 4.057273 5.498991 6.957699 11.052926 2.764281 37 H 3.253088 6.381033 7.968078 10.129858 3.498754 38 H 3.782600 1.922946 4.052170 9.714883 1.932041 39 H 5.264604 3.544455 4.943687 11.507194 2.708017 40 H 7.579324 6.049199 5.749360 15.054175 4.727129 41 H 7.569100 5.295113 5.825805 13.971497 4.711786 42 H 6.403016 3.226026 2.152159 12.889597 4.002485 43 H 3.357720 7.319637 8.675946 7.741087 5.824847 44 H 7.100251 2.102367 2.149253 11.905135 4.950400 45 H 4.105070 8.272035 9.904638 5.631900 7.116550 46 H 2.446781 5.796867 7.957626 5.651584 4.833246 47 H 5.842282 9.677986 11.460567 3.491130 8.905626 48 H 4.842187 7.688847 9.846632 3.492782 7.233061 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067795 0.000000 15 C 1.504566 2.904347 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818049 4.486170 17 C 3.568260 3.636862 1.396242 3.626178 4.914316 18 C 3.671853 4.444976 5.903705 4.274699 2.218507 19 C 4.435867 4.400179 2.450247 4.836804 5.823824 20 C 4.742190 4.801622 2.440974 4.680282 6.167010 21 C 4.894826 2.531137 3.606650 6.109616 5.429629 22 C 3.911152 4.572704 6.187376 4.755301 2.436552 23 C 5.068813 5.083769 2.796136 5.176072 6.524920 24 C 4.937106 5.568898 7.040521 5.325694 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699132 8.332875 6.603243 4.727326 27 C 5.217128 5.830151 7.057428 5.365877 4.119317 28 C 7.357798 7.829649 9.436955 7.676784 5.974430 29 C 6.579119 7.097633 8.327150 6.637421 5.504343 30 C 7.539899 8.008525 9.439464 7.696296 6.304057 31 C 8.914088 9.331414 10.738660 9.001628 7.714350 32 H 1.094437 2.813851 2.631893 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147565 2.578104 34 H 2.761834 1.089980 2.830705 4.230453 3.120603 35 H 2.164542 4.181928 3.539037 1.090978 2.742198 36 H 2.170719 4.235409 2.693896 1.093007 3.440645 37 H 2.163160 4.699219 4.009219 1.093038 2.718561 38 H 3.219683 2.408842 2.728672 3.779486 3.745094 39 H 3.758316 3.870537 2.129939 3.639790 4.941123 40 H 5.146289 5.084518 3.426270 5.612978 6.464291 41 H 5.626456 5.709690 3.426319 5.387839 7.025087 42 H 5.084486 2.870895 3.915541 6.385470 5.613506 43 H 4.945540 5.449208 7.188815 5.796472 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979284 45 H 6.353312 6.867848 8.598603 6.913314 4.857714 46 H 4.563711 5.238321 6.214064 4.601241 3.711201 47 H 8.297505 8.728303 10.419846 8.653569 6.871320 48 H 7.042617 7.535547 8.578703 6.964312 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638458 6.812397 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738763 4.286974 6.822372 4.496002 4.968157 22 C 6.654562 7.289052 1.372883 8.007190 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913185 7.792711 1.469597 9.263342 9.160906 25 C 4.872961 4.317716 7.249475 5.538846 5.043202 26 C 9.123295 9.148830 2.509596 10.488294 10.514158 27 C 8.115590 7.575792 2.480454 9.415103 8.945828 28 C 10.319251 10.143261 3.778283 11.676392 11.521168 29 C 9.436325 8.743964 3.759877 10.718587 10.103326 30 C 10.464977 9.967250 4.270427 11.786433 11.340183 31 C 11.810356 11.184775 5.698906 13.117167 12.547711 32 H 2.737013 3.852667 4.305993 3.966689 4.819038 33 H 4.135342 4.487781 3.623205 5.466239 5.743389 34 H 2.891723 4.125679 4.780383 4.168582 5.119716 35 H 4.551935 3.838222 4.086940 5.570434 4.988471 36 H 3.353752 2.998930 5.341288 4.134727 3.840108 37 H 4.532381 4.627626 4.294397 5.493426 5.571663 38 H 4.015974 2.897298 4.925029 5.070322 4.216758 39 H 3.351529 1.084177 6.603575 3.866747 2.148513 40 H 2.152477 3.866009 8.649046 1.083426 3.410674 41 H 3.841999 2.165488 8.915737 3.400197 1.084112 42 H 3.668803 4.780940 7.095474 4.354119 5.341689 43 H 7.573026 8.328274 2.219346 8.915058 9.581340 44 H 5.759222 4.866045 7.954516 6.319968 5.496432 45 H 9.244677 9.539168 2.743429 10.612911 10.879285 46 H 7.354758 6.618007 2.667357 8.608587 7.975693 47 H 11.249565 11.172443 4.654134 12.615843 12.549390 48 H 9.777716 8.828061 4.627650 11.004643 10.153459 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037204 8.844630 0.000000 24 C 7.818850 2.537353 9.797080 0.000000 25 C 2.088739 7.657318 5.589387 7.946429 0.000000 26 C 8.862934 3.025482 11.097318 1.402697 9.064222 27 C 7.984640 3.773954 9.757044 1.402233 7.758608 28 C 9.902603 4.408293 12.201454 2.424119 9.891008 29 C 9.121993 4.955586 10.990915 2.424830 8.704902 30 C 10.024451 5.215434 12.158396 2.801036 9.731409 31 C 11.251948 6.620270 13.428513 4.229534 10.809384 32 H 4.930828 4.211479 4.838602 5.685552 6.023371 33 H 3.202862 3.816513 6.126076 4.650490 3.870171 34 H 2.644789 4.594465 5.109626 6.045794 4.134127 35 H 6.391994 4.863342 5.725948 4.887798 6.513149 36 H 6.129258 5.779493 4.314450 6.389371 6.559635 37 H 6.991322 4.636312 5.930456 5.351466 7.578925 38 H 3.677037 5.657209 5.118487 5.617432 3.140622 39 H 4.676571 7.271164 3.372597 7.414522 4.264844 40 H 5.005815 8.508702 2.162030 9.979212 6.286143 41 H 5.754888 9.427750 2.144408 9.833107 5.510601 42 H 1.081211 6.934978 5.133618 8.207289 3.148502 43 H 7.603479 1.080668 9.816028 2.946978 8.462071 44 H 3.134424 8.477106 6.176306 8.510950 1.081432 45 H 9.013457 2.728764 11.340495 2.164408 9.441425 46 H 7.379950 4.038001 8.852409 2.146097 7.047757 47 H 10.755468 5.068601 13.191472 3.407417 10.804130 48 H 9.450240 5.897567 11.144752 3.408387 8.807411 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137921 8.072446 7.516552 8.388428 33 H 5.725506 4.966938 6.828968 6.204632 7.040077 34 H 7.068881 6.511049 8.290253 7.818719 8.626430 35 H 6.226419 4.672847 7.165453 5.859241 7.012565 36 H 7.684405 6.353365 8.742046 7.592894 8.706719 37 H 6.512761 5.538083 7.608121 6.788572 7.732893 38 H 6.938080 5.278489 7.794412 6.355086 7.544655 39 H 8.800237 7.018366 9.686727 8.094068 9.376970 40 H 11.145373 10.239267 12.382383 11.570175 12.582153 41 H 11.211818 9.487220 12.145813 10.566716 11.856797 42 H 9.183070 8.533652 10.303066 9.726898 10.555313 43 H 2.918084 4.319905 4.253430 5.319742 5.296387 44 H 9.627896 8.173417 10.343160 8.998684 10.058118 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357853 3.258347 0.000000 34 H 9.988459 2.601626 1.779663 0.000000 35 H 8.253826 3.058795 4.256960 4.739251 0.000000 36 H 9.985159 2.498109 4.714011 4.523976 1.776346 37 H 9.041056 2.475311 4.855032 4.871368 1.774353 38 H 8.712675 4.031751 2.592359 3.460473 3.481578 39 H 10.525762 4.311672 4.524649 4.584620 3.532029 40 H 13.939626 4.492690 6.144237 4.648626 6.441882 41 H 13.001251 5.798412 6.596813 6.120345 5.549367 42 H 11.829039 4.890924 3.587054 2.544328 6.824870 43 H 6.630528 5.144575 4.654984 5.374495 5.920458 44 H 11.039444 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837088 5.912225 7.075692 6.696508 46 H 4.596277 5.570198 4.496161 6.015809 3.807076 47 H 2.674027 8.950326 7.709033 9.123484 8.187714 48 H 2.674470 8.045960 6.706610 8.351551 6.071889 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980838 4.814773 0.000000 39 H 3.154002 4.697133 2.411793 0.000000 40 H 4.939467 6.139857 6.048505 4.950082 0.000000 41 H 4.509785 6.277783 4.766566 2.499769 4.298833 42 H 6.393135 7.164723 4.507249 5.345649 4.643443 43 H 6.815848 5.598353 6.650651 8.331599 9.348617 44 H 7.243029 8.325244 3.664404 4.647511 7.102008 45 H 7.999384 6.733018 7.454312 9.302727 11.181022 46 H 5.516863 4.917045 4.383057 6.004433 9.485077 47 H 9.730297 8.526104 8.819274 10.742561 13.283885 48 H 7.835152 7.195778 6.452858 8.072268 11.914026 41 42 43 44 45 41 H 0.000000 42 H 6.217985 0.000000 43 H 10.472936 7.598087 0.000000 44 H 5.773462 4.165658 9.284039 0.000000 45 H 11.648921 9.211023 2.254680 10.087583 0.000000 46 H 8.470171 7.992438 4.791075 7.437575 4.296215 47 H 13.195939 11.108642 4.702318 11.263256 2.453246 48 H 10.512148 10.144009 6.341848 8.983080 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502902828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002940 -0.000001931 2 9 0.000000425 -0.000002124 -0.000000376 3 9 -0.000000308 0.000001386 0.000000429 4 8 -0.000000283 0.000001402 0.000000602 5 7 0.000000124 -0.000000876 0.000002837 6 7 0.000000185 -0.000000233 -0.000001378 7 7 -0.000000232 0.000000357 0.000003723 8 7 0.000000009 -0.000000888 0.000005152 9 7 -0.000000457 0.000002156 -0.000000764 10 6 -0.000000041 0.000000110 0.000000225 11 6 0.000000090 -0.000000376 -0.000001516 12 6 0.000000178 -0.000001191 0.000001326 13 6 -0.000000093 0.000000405 0.000000289 14 6 -0.000000135 0.000001010 -0.000002594 15 6 0.000000282 -0.000000989 -0.000001640 16 6 0.000000169 -0.000000685 0.000000004 17 6 -0.000000415 0.000001886 0.000000587 18 6 0.000000254 -0.000001149 -0.000001626 19 6 0.000000045 -0.000000396 0.000000008 20 6 -0.000000456 0.000002235 0.000000677 21 6 0.000000286 -0.000001805 0.000003843 22 6 0.000000603 -0.000002632 -0.000002015 23 6 -0.000000185 0.000001086 0.000000400 24 6 0.000000105 -0.000000472 -0.000001426 25 6 -0.000000130 0.000000225 0.000004929 26 6 0.000000221 -0.000001311 -0.000001766 27 6 -0.000000225 0.000001050 -0.000000896 28 6 0.000000144 -0.000000701 -0.000001391 29 6 -0.000000502 0.000001767 -0.000000903 30 6 -0.000000253 0.000000869 -0.000001044 31 6 0.000000042 0.000001711 -0.000001093 32 1 0.000000290 -0.000001256 -0.000001836 33 1 0.000000245 -0.000001385 0.000001365 34 1 0.000000430 -0.000002323 0.000000995 35 1 -0.000000310 0.000001918 -0.000002274 36 1 -0.000000226 0.000001477 -0.000002550 37 1 -0.000000021 0.000000660 -0.000003785 38 1 -0.000000334 0.000001431 0.000001754 39 1 -0.000000573 0.000002768 0.000000828 40 1 0.000000271 -0.000001293 -0.000000185 41 1 -0.000000696 0.000003374 0.000000950 42 1 0.000000429 -0.000002764 0.000003517 43 1 0.000000755 -0.000003589 -0.000002146 44 1 -0.000000406 0.000001161 0.000005870 45 1 0.000000571 -0.000002493 -0.000002128 46 1 -0.000000300 0.000001744 -0.000000759 47 1 0.000000349 -0.000001294 -0.000001806 48 1 -0.000000551 0.000002976 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000042 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 21 22 82 DE= -1.27D-11 DEPred=-1.49D-11 R= 8.55D-01 Trust test= 8.55D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00050 0.00258 0.00269 0.00358 0.00532 Eigenvalues --- 0.00567 0.00996 0.01252 0.01489 0.01541 Eigenvalues --- 0.01814 0.01919 0.01966 0.02075 0.02077 Eigenvalues --- 0.02136 0.02146 0.02165 0.02178 0.02190 Eigenvalues --- 0.02195 0.02207 0.02212 0.02239 0.02251 Eigenvalues --- 0.02258 0.02272 0.02277 0.02304 0.02484 Eigenvalues --- 0.02521 0.02554 0.02935 0.03901 0.04370 Eigenvalues --- 0.04890 0.04966 0.05516 0.05613 0.05690 Eigenvalues --- 0.05906 0.05951 0.06592 0.06755 0.07024 Eigenvalues --- 0.07273 0.08284 0.08601 0.09451 0.12313 Eigenvalues --- 0.14128 0.15079 0.15893 0.15969 0.15987 Eigenvalues --- 0.16003 0.16005 0.16011 0.16013 0.16018 Eigenvalues --- 0.16060 0.16095 0.16158 0.17043 0.17425 Eigenvalues --- 0.17974 0.18885 0.20398 0.21896 0.22193 Eigenvalues --- 0.22652 0.22765 0.23417 0.23939 0.24118 Eigenvalues --- 0.24260 0.24664 0.24894 0.24998 0.25011 Eigenvalues --- 0.25224 0.25803 0.25894 0.26677 0.27412 Eigenvalues --- 0.28212 0.28809 0.29525 0.30228 0.31442 Eigenvalues --- 0.32873 0.32945 0.33779 0.34453 0.34506 Eigenvalues --- 0.34564 0.34651 0.34833 0.35093 0.35400 Eigenvalues --- 0.35418 0.35449 0.35477 0.35498 0.35557 Eigenvalues --- 0.35609 0.35662 0.35780 0.36034 0.36138 Eigenvalues --- 0.36402 0.41182 0.42092 0.42473 0.42721 Eigenvalues --- 0.43008 0.44054 0.45356 0.45650 0.46465 Eigenvalues --- 0.46778 0.47347 0.47616 0.47673 0.48049 Eigenvalues --- 0.48982 0.49342 0.49682 0.50386 0.52912 Eigenvalues --- 0.53532 0.54353 0.56459 0.57435 0.62068 Eigenvalues --- 0.64550 0.67349 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.10421926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30285 0.69715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.339619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702331 2.570474 2 9 0 -3.565000 -1.114168 1.737628 3 9 0 -6.999094 -1.095568 -1.435152 4 8 0 -0.862143 0.280410 -1.255495 5 7 0 -2.126950 2.034446 0.725076 6 7 0 1.548480 -1.023540 0.234887 7 7 0 -1.823592 2.734435 -0.388039 8 7 0 -3.505509 3.733554 0.729318 9 7 0 8.645253 0.941871 -1.674430 10 6 0 -1.552604 -0.212117 -0.136553 11 6 0 -0.885704 -1.564378 0.263647 12 6 0 -1.427512 0.802201 1.023172 13 6 0 -3.028600 -0.454411 -0.474303 14 6 0 -0.803191 -2.516048 -0.930983 15 6 0 0.477801 -1.384744 0.873814 16 6 0 -3.962325 -0.889770 0.466350 17 6 0 -3.505765 -0.248700 -1.770254 18 6 0 2.649116 -0.969159 1.059427 19 6 0 -5.297604 -1.112382 0.175622 20 6 0 -4.837409 -0.458856 -2.113372 21 6 0 -3.131518 2.640540 1.374631 22 6 0 2.401411 -1.305534 2.367212 23 6 0 -5.712465 -0.887618 -1.128199 24 6 0 3.944253 -0.567406 0.492921 25 6 0 -2.680141 3.741451 -0.342076 26 6 0 5.121817 -0.587530 1.254825 27 6 0 4.012589 -0.151023 -0.844319 28 6 0 6.331144 -0.200209 0.703329 29 6 0 5.217095 0.237945 -1.407363 30 6 0 6.385648 0.216268 -0.634574 31 6 0 7.631336 0.616213 -1.208084 32 1 0 -1.529125 -2.009807 1.028758 33 1 0 -0.369369 1.031726 1.173163 34 1 0 -1.842810 0.403444 1.948686 35 1 0 -0.146163 -2.103349 -1.697942 36 1 0 -1.793759 -2.677186 -1.363964 37 1 0 -0.405022 -3.482871 -0.612475 38 1 0 -1.058666 1.234925 -1.317601 39 1 0 -2.798052 0.078637 -2.523534 40 1 0 -5.985818 -1.448921 0.941726 41 1 0 -5.195617 -0.296164 -3.123578 42 1 0 -3.545611 2.261301 2.298601 43 1 0 3.084234 -1.338165 3.204189 44 1 0 -2.700298 4.504342 -1.108291 45 1 0 5.100824 -0.914066 2.289259 46 1 0 3.102715 -0.136422 -1.433682 47 1 0 7.236271 -0.220358 1.300798 48 1 0 5.259439 0.559906 -2.442475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433442 0.000000 3 F 8.743888 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063949 3.606524 6.180725 2.932412 0.000000 6 N 2.560063 5.330489 8.709491 3.119716 4.806282 7 N 5.921068 4.728922 6.523127 2.774726 1.349457 8 N 7.144559 4.951832 6.341174 4.780279 2.188016 9 N 9.346242 12.843664 15.778276 9.539581 11.090162 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090944 6.362329 2.389893 3.834728 12 C 3.661512 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417386 2.906182 14 C 3.915804 4.088317 6.376611 2.815841 5.020146 15 C 1.747397 4.142900 7.830639 3.016976 4.300897 16 C 5.223974 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744753 3.652473 18 C 2.535535 6.252697 9.966286 4.387394 5.651924 19 C 6.530859 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649724 21 C 5.945898 3.797039 6.067251 4.199743 1.341055 22 C 1.710911 6.002587 10.142561 5.127378 5.861581 23 C 7.490149 3.588300 1.338983 4.990603 4.982871 24 C 3.976184 7.631325 11.124444 5.184322 6.609314 25 C 7.062640 5.355854 6.576087 4.014754 2.087750 26 C 4.699993 8.716148 12.426205 6.546969 7.726579 27 C 4.971360 8.063122 11.067899 4.911029 6.703224 28 C 6.074220 9.991934 13.530336 7.470700 8.748343 29 C 6.288586 9.425729 12.288788 6.081284 7.855553 30 C 6.761532 10.315657 13.472682 7.274622 8.810150 31 C 8.186046 11.705955 14.731980 8.500248 10.048515 32 H 2.768402 2.334406 6.068546 3.302691 4.099463 33 H 3.267974 3.890441 7.435182 2.589533 2.072515 34 H 3.397283 2.305131 6.347019 3.353151 2.058671 35 H 4.379794 4.946723 6.931620 2.527982 5.188052 36 H 4.785275 3.898742 5.440781 3.102749 5.164744 37 H 3.825528 4.595563 7.061005 3.845090 5.932526 38 H 5.197543 4.597213 6.382296 0.976513 2.439876 39 H 6.458069 4.490935 4.495786 2.323010 3.850848 40 H 6.934190 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850914 3.421820 6.093933 4.874067 2.130738 43 H 2.446363 6.812729 11.102064 6.171098 6.684081 44 H 7.997372 6.357249 7.067212 4.608913 3.128953 45 H 4.430974 8.685669 12.661445 7.039108 7.961225 46 H 4.901271 7.447927 10.147241 3.990689 6.059893 47 H 6.773856 10.846989 14.522294 8.507040 9.648083 48 H 7.112381 9.906892 12.410759 6.241860 8.171070 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958248 2.252903 0.000000 9 N 7.607399 10.698822 12.696949 0.000000 10 C 3.226933 2.969655 4.486858 10.377526 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428670 1.545785 13 C 4.666532 3.410018 4.383514 11.818153 1.533410 14 C 3.019468 5.376204 7.008327 10.088756 2.549674 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653274 12.918547 2.574774 17 C 5.492391 3.693145 4.701724 12.209581 2.546597 18 C 1.376308 5.984721 7.752670 6.861462 4.433727 19 C 6.846916 5.213873 5.196276 14.214285 3.864318 20 C 6.827353 4.717730 5.237475 13.562333 3.841697 21 C 6.052014 2.196928 1.323246 12.283101 3.593647 22 C 2.313833 6.462461 7.935163 7.769894 4.806104 23 C 7.389032 5.365672 5.447591 14.484111 4.329446 24 C 2.452421 6.704199 8.605411 5.392099 5.544178 25 C 6.396816 1.322826 1.352472 11.742119 4.116343 26 C 3.741540 7.872303 9.663265 4.830549 6.828233 27 C 2.828039 6.526490 8.607443 4.831675 5.610351 28 C 4.875570 8.735155 10.594098 3.509015 7.928368 29 C 4.212727 7.539414 9.636831 3.509857 6.902633 30 C 5.068657 8.590318 10.586146 2.591064 7.965387 31 C 6.463134 9.723940 11.726068 1.162565 9.283269 32 H 3.327852 4.960025 6.081279 10.933324 2.142472 33 H 2.963549 2.729713 4.163202 9.454114 2.159292 34 H 4.058846 3.300632 3.916767 11.109290 2.193480 35 H 2.788122 5.285241 7.158648 9.303919 2.827150 36 H 4.057268 5.498997 6.957694 11.052915 2.764283 37 H 3.253076 6.381035 7.968075 10.129836 3.498754 38 H 3.782604 1.922947 4.052168 9.714898 1.932041 39 H 5.264600 3.544456 4.943679 11.507188 2.708017 40 H 7.579328 6.049204 5.749357 15.054182 4.727129 41 H 7.569095 5.295116 5.825796 13.971486 4.711786 42 H 6.403035 3.226026 2.152160 12.889648 4.002480 43 H 3.357720 7.319626 8.675946 7.741087 5.824844 44 H 7.100262 2.102367 2.149252 11.905176 4.950400 45 H 4.105068 8.272063 9.904684 5.631901 7.116559 46 H 2.446783 5.796869 7.957632 5.651584 4.833246 47 H 5.842281 9.678021 11.460622 3.491130 8.905638 48 H 4.842188 7.688863 9.846656 3.492782 7.233065 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486173 17 C 3.568260 3.636861 1.396242 3.626175 4.914315 18 C 3.671853 4.444989 5.903707 4.274695 2.218507 19 C 4.435866 4.400180 2.450247 4.836796 5.823826 20 C 4.742190 4.801622 2.440974 4.680277 6.167009 21 C 4.894824 2.531137 3.606643 6.109612 5.429633 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796137 5.176065 6.524920 24 C 4.937105 5.568918 7.040523 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166602 6.699158 8.332881 6.603231 4.727326 27 C 5.217129 5.830167 7.057428 5.365872 4.119317 28 C 7.357796 7.829678 9.436961 7.676771 5.974430 29 C 6.579119 7.097654 8.327151 6.637414 5.504344 30 C 7.539898 8.008552 9.439468 7.696286 6.304057 31 C 8.914087 9.331443 10.738665 9.001616 7.714350 32 H 1.094437 2.813848 2.631896 2.150313 2.107715 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830705 4.230452 3.120609 35 H 2.164542 4.181930 3.539030 1.090978 2.742198 36 H 2.170719 4.235409 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728672 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639791 4.941120 40 H 5.146288 5.084519 3.426270 5.612969 6.464294 41 H 5.626456 5.709690 3.426319 5.387835 7.025085 42 H 5.084482 2.870895 3.915532 6.385463 5.613511 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353309 6.867876 8.598610 6.913299 4.857712 46 H 4.563712 5.238330 6.214060 4.601242 3.711202 47 H 8.297503 8.728335 10.419854 8.653554 6.871320 48 H 7.042618 7.535564 8.578702 6.964308 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812394 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147092 2.424535 0.000000 21 C 3.738757 4.286966 6.822390 4.495996 4.968148 22 C 6.654568 7.289050 1.372883 8.007197 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792708 1.469597 9.263347 9.160902 25 C 4.872961 4.317714 7.249485 5.538847 5.043200 26 C 9.123305 9.148830 2.509596 10.488302 10.514156 27 C 8.115593 7.575786 2.480454 9.415104 8.945821 28 C 10.319261 10.143261 3.778282 11.676399 11.521166 29 C 9.436329 8.743958 3.759877 10.718588 10.103318 30 C 10.464984 9.967247 4.270427 11.786437 11.340178 31 C 11.810364 11.184773 5.698906 13.117171 12.547706 32 H 2.737015 3.852671 4.305994 3.966692 4.819043 33 H 4.135343 4.487780 3.623221 5.466240 5.743389 34 H 2.891724 4.125679 4.780399 4.168583 5.119716 35 H 4.551926 3.838213 4.086937 5.570423 4.988460 36 H 3.353742 2.998930 5.341284 4.134715 3.840105 37 H 4.532377 4.627626 4.294388 5.493421 5.571661 38 H 4.015974 2.897298 4.925027 5.070322 4.216758 39 H 3.351529 1.084177 6.603569 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915732 3.400197 1.084112 42 H 3.668793 4.780928 7.095496 4.354108 5.341676 43 H 7.573032 8.328271 2.219346 8.915066 9.581339 44 H 5.759223 4.866044 7.954523 6.319971 5.496432 45 H 9.244689 9.539169 2.743428 10.612921 10.879285 46 H 7.354757 6.617998 2.667357 8.608584 7.975682 47 H 11.249577 11.172444 4.654133 12.615853 12.549390 48 H 9.777718 8.828054 4.627650 11.004642 10.153449 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037196 8.844633 0.000000 24 C 7.818879 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589387 7.946449 0.000000 26 C 8.862975 3.025483 11.097321 1.402697 9.064255 27 C 7.984662 3.773953 9.757040 1.402233 7.758623 28 C 9.902649 4.408293 12.201456 2.424119 9.891046 29 C 9.122023 4.955585 10.990911 2.424830 8.704925 30 C 10.024492 5.215433 12.158395 2.801036 9.731443 31 C 11.251993 6.620270 13.428512 4.229534 10.809424 32 H 4.930823 4.211480 4.838606 5.685552 6.023370 33 H 3.202864 3.816511 6.126077 4.650515 3.870171 34 H 2.644789 4.594472 5.109627 6.045816 4.134127 35 H 6.391990 4.863344 5.725935 4.887791 6.513148 36 H 6.129251 5.779494 4.314441 6.389364 6.559636 37 H 6.991319 4.636313 5.930452 5.351451 7.578925 38 H 3.677035 5.657199 5.118487 5.617435 3.140621 39 H 4.676563 7.271158 3.372597 7.414516 4.264840 40 H 5.005810 8.508711 2.162030 9.979218 6.286144 41 H 5.754878 9.427748 2.144408 9.833100 5.510599 42 H 1.081211 6.934990 5.133605 8.207322 3.148502 43 H 7.603482 1.080668 9.816032 2.946977 8.462063 44 H 3.134424 8.477099 6.176308 8.510967 1.081432 45 H 9.013502 2.728765 11.340500 2.164408 9.441461 46 H 7.379959 4.038000 8.852402 2.146097 7.047760 47 H 10.755521 5.068602 13.191476 3.407417 10.804175 48 H 9.450264 5.897566 11.144745 3.408387 8.807430 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725538 4.966959 6.829003 6.204659 7.040109 34 H 7.068911 6.511068 8.290285 7.818741 8.626458 35 H 6.226408 4.672843 7.165441 5.859235 7.012555 36 H 7.684394 6.353361 8.742034 7.592888 8.706709 37 H 6.512739 5.538073 7.608097 6.788559 7.732873 38 H 6.938089 5.278491 7.794424 6.355093 7.544666 39 H 8.800233 7.018356 9.686723 8.094060 9.376964 40 H 11.145384 10.239269 12.382393 11.570177 12.582160 41 H 11.211813 9.487209 12.145807 10.566704 11.856788 42 H 9.183116 8.533677 10.303117 9.726930 10.555358 43 H 2.918085 4.319904 4.253430 5.319740 5.296386 44 H 9.627926 8.173429 10.343196 8.998705 10.058150 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357887 3.258343 0.000000 34 H 9.988489 2.601623 1.779663 0.000000 35 H 8.253815 3.058795 4.256966 4.739253 0.000000 36 H 9.985149 2.498108 4.714013 4.523973 1.776346 37 H 9.041034 2.475313 4.855034 4.871368 1.774353 38 H 8.712688 4.031751 2.592358 3.460473 3.481580 39 H 10.525756 4.311677 4.524648 4.584620 3.532023 40 H 13.939632 4.492692 6.144238 4.648627 6.441871 41 H 13.001241 5.798417 6.596812 6.120345 5.549355 42 H 11.829088 4.890918 3.587057 2.544328 6.824865 43 H 6.630527 5.144577 4.654978 5.374500 5.920461 44 H 11.039482 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837085 5.912258 7.075725 6.696495 46 H 4.596278 5.570199 4.496174 6.015819 3.807078 47 H 2.674027 8.950324 7.709071 9.123519 8.187700 48 H 2.674470 8.045961 6.706634 8.351570 6.071885 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154009 4.697135 2.411792 0.000000 40 H 4.939453 6.139851 6.048506 4.950083 0.000000 41 H 4.509784 6.277781 4.766566 2.499769 4.298833 42 H 6.393123 7.164717 4.507246 5.345639 4.643432 43 H 6.815850 5.598357 6.650638 8.331592 9.348627 44 H 7.243033 8.325245 3.664403 4.647508 7.102011 45 H 7.999369 6.732991 7.454322 9.302724 11.181035 46 H 5.516865 4.917044 4.383053 6.004421 9.485075 47 H 9.730283 8.526076 8.819288 10.742558 13.283898 48 H 7.835149 7.195768 6.452863 8.072258 11.914026 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598098 0.000000 44 H 5.773461 4.165658 9.284028 0.000000 45 H 11.648919 9.211074 2.254683 10.087616 0.000000 46 H 8.470158 7.992450 4.791072 7.437575 4.296215 47 H 13.195935 11.108701 4.702319 11.263299 2.453247 48 H 10.512134 10.144036 6.341846 8.983097 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499372455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3159 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3233 511. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002937 -0.000002176 2 9 0.000000432 -0.000002108 -0.000000426 3 9 -0.000000330 0.000001378 0.000000440 4 8 -0.000000276 0.000001337 0.000000595 5 7 -0.000000034 -0.000000841 0.000002957 6 7 0.000000093 -0.000000258 -0.000001429 7 7 -0.000000064 0.000000364 0.000003462 8 7 0.000000140 -0.000001091 0.000005132 9 7 -0.000000469 0.000002164 -0.000000755 10 6 0.000000025 -0.000000040 0.000000206 11 6 0.000000109 -0.000000258 -0.000001445 12 6 0.000000233 -0.000001255 0.000001286 13 6 -0.000000135 0.000000447 0.000000151 14 6 -0.000000135 0.000000988 -0.000002597 15 6 0.000000244 -0.000001043 -0.000001461 16 6 0.000000117 -0.000000730 0.000000135 17 6 -0.000000357 0.000001888 0.000000647 18 6 0.000000215 -0.000001126 -0.000001636 19 6 0.000000097 -0.000000385 0.000000038 20 6 -0.000000539 0.000002213 0.000000696 21 6 0.000000189 -0.000001643 0.000003923 22 6 0.000000623 -0.000002679 -0.000001864 23 6 -0.000000145 0.000001121 0.000000335 24 6 0.000000183 -0.000000459 -0.000001443 25 6 -0.000000258 0.000000271 0.000005108 26 6 0.000000339 -0.000001286 -0.000001761 27 6 -0.000000181 0.000001092 -0.000001011 28 6 0.000000110 -0.000000637 -0.000001543 29 6 -0.000000306 0.000001744 -0.000000800 30 6 -0.000000179 0.000000904 -0.000001115 31 6 -0.000000227 0.000001615 -0.000000977 32 1 0.000000318 -0.000001251 -0.000001859 33 1 0.000000229 -0.000001341 0.000001378 34 1 0.000000404 -0.000002325 0.000001010 35 1 -0.000000318 0.000001920 -0.000002270 36 1 -0.000000228 0.000001481 -0.000002556 37 1 -0.000000032 0.000000672 -0.000003790 38 1 -0.000000317 0.000001525 0.000001737 39 1 -0.000000572 0.000002755 0.000000838 40 1 0.000000257 -0.000001296 -0.000000195 41 1 -0.000000695 0.000003380 0.000000944 42 1 0.000000451 -0.000002743 0.000003482 43 1 0.000000795 -0.000003569 -0.000002119 44 1 -0.000000379 0.000001140 0.000005845 45 1 0.000000548 -0.000002473 -0.000002089 46 1 -0.000000316 0.000001708 -0.000000771 47 1 0.000000314 -0.000001264 -0.000001791 48 1 -0.000000571 0.000002933 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005845 RMS 0.000001598 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 0.000000028 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 21 22 83 DE= -5.46D-12 DEPred=-6.34D-12 R= 8.61D-01 Trust test= 8.61D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00066 0.00191 0.00240 0.00363 0.00514 Eigenvalues --- 0.00566 0.00990 0.01251 0.01495 0.01535 Eigenvalues --- 0.01812 0.01915 0.01964 0.02075 0.02076 Eigenvalues --- 0.02136 0.02147 0.02167 0.02175 0.02189 Eigenvalues --- 0.02194 0.02207 0.02212 0.02239 0.02246 Eigenvalues --- 0.02252 0.02270 0.02277 0.02303 0.02482 Eigenvalues --- 0.02520 0.02560 0.02934 0.03893 0.04199 Eigenvalues --- 0.04856 0.04967 0.05518 0.05616 0.05694 Eigenvalues --- 0.05865 0.05944 0.06588 0.06763 0.07013 Eigenvalues --- 0.07273 0.08214 0.08608 0.09417 0.12329 Eigenvalues --- 0.14494 0.14989 0.15779 0.15955 0.15979 Eigenvalues --- 0.16003 0.16004 0.16010 0.16012 0.16016 Eigenvalues --- 0.16054 0.16084 0.16152 0.16965 0.17412 Eigenvalues --- 0.17918 0.18828 0.20103 0.22018 0.22237 Eigenvalues --- 0.22729 0.22862 0.23418 0.23901 0.24215 Eigenvalues --- 0.24274 0.24629 0.24874 0.25003 0.25014 Eigenvalues --- 0.25191 0.25790 0.25916 0.26701 0.27503 Eigenvalues --- 0.28202 0.28798 0.29434 0.30322 0.31103 Eigenvalues --- 0.32617 0.33023 0.33957 0.34455 0.34517 Eigenvalues --- 0.34558 0.34633 0.34820 0.35081 0.35376 Eigenvalues --- 0.35404 0.35443 0.35472 0.35506 0.35550 Eigenvalues --- 0.35579 0.35666 0.35721 0.35978 0.36060 Eigenvalues --- 0.36409 0.41283 0.42204 0.42449 0.42781 Eigenvalues --- 0.42987 0.44323 0.45338 0.45627 0.46466 Eigenvalues --- 0.46777 0.47263 0.47589 0.47688 0.47940 Eigenvalues --- 0.48959 0.49380 0.49825 0.50334 0.52744 Eigenvalues --- 0.53498 0.54340 0.56382 0.57441 0.61987 Eigenvalues --- 0.64260 0.66998 1.26272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.34443274D-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: 0.80372 0.19628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 -0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 0.00000 -0.00000 2.64777 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 -0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 -0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 -0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 -0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 -0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 -0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 -0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 -0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 -0.00000 -0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 -0.00000 0.00000 -0.00000 2.08489 A65 2.07298 0.00000 -0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 -0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 -0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 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-0.72787 D7 1.39388 -0.00000 -0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 0.00000 0.00000 0.00000 0.00000 1.09877 D12 -3.12427 0.00000 0.00000 0.00000 0.00000 -3.12427 D13 2.10793 0.00000 0.00000 0.00001 0.00001 2.10794 D14 -2.08959 0.00000 0.00000 0.00001 0.00001 -2.08958 D15 -0.02944 0.00000 0.00000 0.00001 0.00001 -0.02944 D16 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D17 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D18 -3.10441 0.00000 -0.00000 -0.00000 -0.00000 -3.10441 D19 0.04457 -0.00000 -0.00000 -0.00000 -0.00000 0.04456 D20 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D21 -3.12261 -0.00000 -0.00000 -0.00000 -0.00000 -3.12261 D22 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13490 D24 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D25 3.14158 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0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D82 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00147 D86 -3.13672 0.00000 -0.00000 0.00000 -0.00000 -3.13672 D87 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D88 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00147 D89 -3.05753 -0.00000 -0.00000 -0.00000 -0.00001 -3.05753 D90 0.08454 -0.00000 -0.00000 0.00000 -0.00000 0.08454 D91 0.08760 -0.00000 -0.00000 0.00000 -0.00000 0.08760 D92 -3.05352 -0.00000 -0.00000 0.00000 -0.00000 -3.05352 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 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3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.743610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702360 2.570466 2 9 0 -3.564994 -1.114159 1.737633 3 9 0 -6.999104 -1.095554 -1.435129 4 8 0 -0.862145 0.280395 -1.255508 5 7 0 -2.126934 2.034444 0.725064 6 7 0 1.548476 -1.023545 0.234885 7 7 0 -1.823581 2.734425 -0.388058 8 7 0 -3.505479 3.733564 0.729310 9 7 0 8.645242 0.941912 -1.674410 10 6 0 -1.552603 -0.212125 -0.136560 11 6 0 -0.885708 -1.564387 0.263641 12 6 0 -1.427501 0.802196 1.023160 13 6 0 -3.028602 -0.454414 -0.474303 14 6 0 -0.803198 -2.516059 -0.930987 15 6 0 0.477798 -1.384758 0.873809 16 6 0 -3.962325 -0.889764 0.466356 17 6 0 -3.505772 -0.248706 -1.770252 18 6 0 2.649112 -0.969170 1.059425 19 6 0 -5.297606 -1.112371 0.175636 20 6 0 -4.837418 -0.458857 -2.113363 21 6 0 -3.131491 2.640550 1.374626 22 6 0 2.401408 -1.305558 2.367207 23 6 0 -5.712472 -0.887609 -1.128184 24 6 0 3.944248 -0.567407 0.492924 25 6 0 -2.680121 3.741448 -0.342091 26 6 0 5.121811 -0.587529 1.254829 27 6 0 4.012583 -0.151015 -0.844314 28 6 0 6.331136 -0.200198 0.703337 29 6 0 5.217089 0.237964 -1.407354 30 6 0 6.385640 0.216288 -0.634563 31 6 0 7.631327 0.616244 -1.208069 32 1 0 -1.529129 -2.009813 1.028753 33 1 0 -0.369357 1.031716 1.173146 34 1 0 -1.842797 0.403444 1.948677 35 1 0 -0.146166 -2.103364 -1.697946 36 1 0 -1.793766 -2.677193 -1.363969 37 1 0 -0.405034 -3.482884 -0.612478 38 1 0 -1.058664 1.234911 -1.317616 39 1 0 -2.798061 0.078625 -2.523537 40 1 0 -5.985818 -1.448903 0.941745 41 1 0 -5.195631 -0.296166 -3.123568 42 1 0 -3.545578 2.261318 2.298602 43 1 0 3.084231 -1.338196 3.204184 44 1 0 -2.700279 4.504336 -1.108310 45 1 0 5.100819 -0.914072 2.289261 46 1 0 3.102710 -0.136414 -1.433678 47 1 0 7.236263 -0.220346 1.300808 48 1 0 5.259432 0.559932 -2.442463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743883 4.675455 0.000000 4 O 4.600775 4.267208 6.291880 0.000000 5 N 5.063961 3.606524 6.180725 2.932413 0.000000 6 N 2.560063 5.330482 8.709492 3.119715 4.806269 7 N 5.921082 4.728920 6.523123 2.774724 1.349457 8 N 7.144569 4.951835 6.341182 4.780282 2.188015 9 N 9.346241 12.843650 15.778279 9.539575 11.090126 10 C 3.853434 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362330 2.389893 3.834728 12 C 3.661523 2.958338 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088322 6.376617 2.815838 5.020146 15 C 1.747397 4.142895 7.830638 3.016980 4.300895 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250054 3.613555 3.610100 2.744754 3.652475 18 C 2.535535 6.252687 9.966285 4.387397 5.651913 19 C 6.530854 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649725 21 C 5.945907 3.797043 6.067259 4.199746 1.341055 22 C 1.710911 6.002578 10.142558 5.127386 5.861581 23 C 7.490145 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631314 11.124445 5.184322 6.609294 25 C 7.062653 5.355854 6.576088 4.014755 2.087749 26 C 4.699993 8.716136 12.426204 6.546970 7.726559 27 C 4.971360 8.063112 11.067902 4.911025 6.703197 28 C 6.074220 9.991921 13.530336 7.470699 8.748317 29 C 6.288586 9.425717 12.288791 6.081278 7.855522 30 C 6.761531 10.315644 13.472683 7.274618 8.810119 31 C 8.186046 11.705941 14.731983 8.500242 10.048481 32 H 2.768400 2.334406 6.068542 3.302691 4.099465 33 H 3.267989 3.890440 7.435181 2.589533 2.072515 34 H 3.397291 2.305129 6.347018 3.353151 2.058671 35 H 4.379789 4.946728 6.931631 2.527980 5.188052 36 H 4.785271 3.898751 5.440789 3.102742 5.164744 37 H 3.825518 4.595566 7.061009 3.845089 5.932526 38 H 5.197555 4.597213 6.382296 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323011 3.850850 40 H 6.934183 2.570191 2.607899 5.836986 5.203041 41 H 8.351361 5.192241 2.596606 4.754069 5.446155 42 H 5.850920 3.421828 6.093946 4.874071 2.130738 43 H 2.446363 6.812720 11.102060 6.171107 6.684084 44 H 7.997385 6.357249 7.067211 4.608913 3.128953 45 H 4.430974 8.685657 12.661443 7.039110 7.961211 46 H 4.901271 7.447917 10.147246 3.990683 6.059866 47 H 6.773856 10.846975 14.522294 8.507039 9.648058 48 H 7.112381 9.906880 12.410764 6.241852 8.171036 6 7 8 9 10 6 N 0.000000 7 N 5.087354 0.000000 8 N 6.958233 2.252903 0.000000 9 N 7.607399 10.698788 12.696898 0.000000 10 C 3.226928 2.969653 4.486860 10.377516 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579267 2.425268 3.605171 10.428642 1.545785 13 C 4.666530 3.410016 4.383520 11.818148 1.533410 14 C 3.019474 5.376201 7.008330 10.088769 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294065 4.653280 12.918539 2.574774 17 C 5.492392 3.693142 4.701732 12.209583 2.546597 18 C 1.376308 5.984715 7.752656 6.861463 4.433724 19 C 6.846914 5.213870 5.196283 14.214280 3.864318 20 C 6.827356 4.717726 5.237484 13.562336 3.841697 21 C 6.051999 2.196928 1.323246 12.283055 3.593650 22 C 2.313833 6.462467 7.935160 7.769894 4.806105 23 C 7.389033 5.365668 5.447599 14.484111 4.329446 24 C 2.452421 6.704184 8.605386 5.392099 5.544172 25 C 6.396804 1.322826 1.352472 11.742075 4.116343 26 C 3.741540 7.872289 9.663237 4.830549 6.828228 27 C 2.828039 6.526465 8.607410 4.831675 5.610343 28 C 4.875571 8.735135 10.594063 3.509015 7.928362 29 C 4.212727 7.539384 9.636791 3.509858 6.902624 30 C 5.068657 8.590291 10.586105 2.591064 7.965378 31 C 6.463134 9.723909 11.726022 1.162565 9.283259 32 H 3.327853 4.960025 6.081283 10.933326 2.142472 33 H 2.963531 2.729715 4.163200 9.454081 2.159292 34 H 4.058832 3.300632 3.916767 11.109261 2.193480 35 H 2.788128 5.285238 7.158651 9.303931 2.827150 36 H 4.057273 5.498991 6.957699 11.052927 2.764281 37 H 3.253087 6.381033 7.968078 10.129858 3.498754 38 H 3.782600 1.922946 4.052170 9.714882 1.932041 39 H 5.264603 3.544455 4.943687 11.507192 2.708017 40 H 7.579325 6.049200 5.749362 15.054175 4.727129 41 H 7.569099 5.295113 5.825805 13.971494 4.711786 42 H 6.403019 3.226026 2.152159 12.889599 4.002485 43 H 3.357720 7.319635 8.675945 7.741086 5.824847 44 H 7.100251 2.102367 2.149252 11.905133 4.950400 45 H 4.105068 8.272054 9.904662 5.631901 7.116556 46 H 2.446783 5.796843 7.957601 5.651584 4.833238 47 H 5.842281 9.678002 11.460587 3.491130 8.905631 48 H 4.842188 7.688828 9.846611 3.492782 7.233055 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067795 0.000000 15 C 1.504566 2.904348 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818047 4.486170 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444978 5.903705 4.274699 2.218507 19 C 4.435866 4.400179 2.450247 4.836803 5.823824 20 C 4.742190 4.801622 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606650 6.109616 5.429630 22 C 3.911152 4.572705 6.187377 4.755301 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937105 5.568900 7.040520 5.325693 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166602 6.699142 8.332878 6.603238 4.727326 27 C 5.217129 5.830145 7.057425 5.365882 4.119317 28 C 7.357797 7.829657 9.436957 7.676780 5.974430 29 C 6.579119 7.097628 8.327147 6.637425 5.504344 30 C 7.539899 8.008527 9.439464 7.696296 6.304057 31 C 8.914088 9.331416 10.738659 9.001628 7.714350 32 H 1.094437 2.813850 2.631893 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578104 34 H 2.761834 1.089980 2.830704 4.230453 3.120604 35 H 2.164542 4.181928 3.539036 1.090978 2.742198 36 H 2.170719 4.235408 2.693895 1.093007 3.440645 37 H 2.163160 4.699219 4.009218 1.093038 2.718561 38 H 3.219683 2.408842 2.728672 3.779487 3.745093 39 H 3.758317 3.870536 2.129939 3.639791 4.941123 40 H 5.146288 5.084518 3.426270 5.612976 6.464291 41 H 5.626456 5.709690 3.426319 5.387838 7.025087 42 H 5.084486 2.870895 3.915542 6.385470 5.613507 43 H 4.945540 5.449208 7.188815 5.796473 3.496614 44 H 6.481074 4.457462 5.009886 7.274359 6.979283 45 H 6.353310 6.867863 8.598608 6.913304 4.857713 46 H 4.563713 5.238307 6.214057 4.601252 3.711202 47 H 8.297504 8.728315 10.419849 8.653562 6.871320 48 H 7.042618 7.535537 8.578698 6.964321 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638459 6.812396 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738764 4.286974 6.822375 4.496003 4.968156 22 C 6.654563 7.289052 1.372883 8.007191 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913186 7.792710 1.469597 9.263343 9.160905 25 C 4.872962 4.317716 7.249476 5.538847 5.043203 26 C 9.123298 9.148831 2.509596 10.488297 10.514158 27 C 8.115587 7.575788 2.480454 9.415101 8.945825 28 C 10.319254 10.143262 3.778282 11.676394 11.521168 29 C 9.436323 8.743960 3.759877 10.718585 10.103322 30 C 10.464977 9.967249 4.270427 11.786432 11.340181 31 C 11.810357 11.184774 5.698906 13.117167 12.547710 32 H 2.737013 3.852667 4.305993 3.966690 4.819039 33 H 4.135342 4.487781 3.623208 5.466239 5.743389 34 H 2.891722 4.125678 4.780386 4.168581 5.119715 35 H 4.551933 3.838220 4.086940 5.570432 4.988469 36 H 3.353750 2.998930 5.341287 4.134724 3.840107 37 H 4.532380 4.627626 4.294395 5.493424 5.571663 38 H 4.015974 2.897298 4.925028 5.070322 4.216758 39 H 3.351530 1.084177 6.603573 3.866747 2.148513 40 H 2.152477 3.866009 8.649047 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668804 4.780939 7.095478 4.354120 5.341688 43 H 7.573027 8.328274 2.219346 8.915059 9.581340 44 H 5.759223 4.866045 7.954516 6.319970 5.496433 45 H 9.244682 9.539170 2.743428 10.612915 10.879287 46 H 7.354752 6.618000 2.667358 8.608582 7.975687 47 H 11.249569 11.172445 4.654133 12.615847 12.549392 48 H 9.777712 8.828056 4.627650 11.004640 10.153454 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037205 8.844631 0.000000 24 C 7.818853 2.537353 9.797079 0.000000 25 C 2.088739 7.657317 5.589388 7.946430 0.000000 26 C 8.862947 3.025483 11.097319 1.402697 9.064235 27 C 7.984630 3.773953 9.757041 1.402233 7.758595 28 C 9.902615 4.408293 12.201455 2.424119 9.891019 29 C 9.121985 4.955585 10.990912 2.424830 8.704890 30 C 10.024453 5.215433 12.158395 2.801036 9.731409 31 C 11.251950 6.620270 13.428512 4.229534 10.809384 32 H 4.930828 4.211479 4.838603 5.685552 6.023371 33 H 3.202862 3.816513 6.126076 4.650493 3.870171 34 H 2.644789 4.594468 5.109626 6.045797 4.134127 35 H 6.391994 4.863342 5.725945 4.887797 6.513148 36 H 6.129257 5.779493 4.314448 6.389370 6.559635 37 H 6.991322 4.636312 5.930455 5.351465 7.578925 38 H 3.677037 5.657208 5.118487 5.617431 3.140621 39 H 4.676571 7.271163 3.372597 7.414520 4.264844 40 H 5.005816 8.508704 2.162030 9.979212 6.286144 41 H 5.754887 9.427750 2.144408 9.833105 5.510601 42 H 1.081211 6.934981 5.133618 8.207293 3.148502 43 H 7.603479 1.080668 9.816029 2.946977 8.462069 44 H 3.134424 8.477104 6.176307 8.510950 1.081432 45 H 9.013479 2.728765 11.340498 2.164408 9.441446 46 H 7.379930 4.038000 8.852404 2.146097 7.047731 47 H 10.755487 5.068601 13.191474 3.407417 10.804148 48 H 9.450224 5.897566 11.144747 3.408387 8.807390 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072445 7.516553 8.388428 33 H 5.725518 4.966930 6.828978 6.204627 7.040079 34 H 7.068892 6.511045 8.290262 7.818716 8.626433 35 H 6.226413 4.672853 7.165448 5.859246 7.012565 36 H 7.684400 6.353370 8.742042 7.592898 8.706719 37 H 6.512752 5.538090 7.608114 6.788579 7.732892 38 H 6.938086 5.278480 7.794417 6.355079 7.544655 39 H 8.800237 7.018361 9.686728 8.094064 9.376968 40 H 11.145376 10.239265 12.382385 11.570173 12.582153 41 H 11.211818 9.487216 12.145813 10.566712 11.856795 42 H 9.183084 8.533644 10.303078 9.726891 10.555316 43 H 2.918085 4.319904 4.253430 5.319740 5.296386 44 H 9.627908 8.173402 10.343171 8.998671 10.058117 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357855 3.258346 0.000000 34 H 9.988462 2.601626 1.779663 0.000000 35 H 8.253827 3.058795 4.256961 4.739252 0.000000 36 H 9.985160 2.498109 4.714011 4.523975 1.776346 37 H 9.041056 2.475312 4.855033 4.871368 1.774353 38 H 8.712674 4.031751 2.592360 3.460473 3.481578 39 H 10.525760 4.311673 4.524649 4.584619 3.532028 40 H 13.939626 4.492690 6.144237 4.648625 6.441880 41 H 13.001249 5.798413 6.596813 6.120344 5.549365 42 H 11.829042 4.890925 3.587054 2.544329 6.824870 43 H 6.630527 5.144576 4.654983 5.374497 5.920458 44 H 11.039443 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837086 5.912244 7.075709 6.696498 46 H 4.596278 5.570200 4.496144 6.015797 3.807089 47 H 2.674027 8.950325 7.709048 9.123497 8.187707 48 H 2.674470 8.045962 6.706599 8.351543 6.071898 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980839 4.814773 0.000000 39 H 3.154003 4.697134 2.411793 0.000000 40 H 4.939465 6.139856 6.048505 4.950083 0.000000 41 H 4.509785 6.277783 4.766566 2.499769 4.298833 42 H 6.393134 7.164724 4.507249 5.345649 4.643444 43 H 6.815848 5.598354 6.650649 8.331598 9.348618 44 H 7.243030 8.325244 3.664403 4.647510 7.102010 45 H 7.999374 6.733001 7.454322 9.302729 11.181026 46 H 5.516873 4.917062 4.383040 6.004426 9.485072 47 H 9.730291 8.526092 8.819282 10.742562 13.283889 48 H 7.835160 7.195790 6.452845 8.072262 11.914022 41 42 43 44 45 41 H 0.000000 42 H 6.217984 0.000000 43 H 10.472935 7.598089 0.000000 44 H 5.773462 4.165658 9.284037 0.000000 45 H 11.648922 9.211046 2.254682 10.087604 0.000000 46 H 8.470166 7.992420 4.791073 7.437548 4.296215 47 H 13.195940 11.108661 4.702319 11.263274 2.453247 48 H 10.512143 10.143994 6.341846 8.983056 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502920867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3529 230. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000002937 -0.000001940 2 9 0.000000422 -0.000002129 -0.000000358 3 9 -0.000000300 0.000001385 0.000000429 4 8 -0.000000312 0.000001411 0.000000630 5 7 0.000000125 -0.000000894 0.000002873 6 7 0.000000153 -0.000000259 -0.000001455 7 7 -0.000000196 0.000000309 0.000003789 8 7 -0.000000062 -0.000000908 0.000005174 9 7 -0.000000355 0.000002173 -0.000000820 10 6 -0.000000060 0.000000133 0.000000201 11 6 0.000000083 -0.000000393 -0.000001514 12 6 0.000000185 -0.000001180 0.000001346 13 6 -0.000000108 0.000000398 0.000000297 14 6 -0.000000136 0.000001003 -0.000002597 15 6 0.000000236 -0.000000968 -0.000001605 16 6 0.000000164 -0.000000667 -0.000000090 17 6 -0.000000369 0.000001894 0.000000651 18 6 0.000000250 -0.000001161 -0.000001582 19 6 0.000000090 -0.000000403 0.000000043 20 6 -0.000000446 0.000002242 0.000000660 21 6 0.000000315 -0.000001813 0.000003785 22 6 0.000000565 -0.000002626 -0.000001964 23 6 -0.000000231 0.000001061 0.000000414 24 6 0.000000111 -0.000000460 -0.000001445 25 6 -0.000000144 0.000000297 0.000004921 26 6 0.000000328 -0.000001286 -0.000001727 27 6 -0.000000172 0.000001075 -0.000000997 28 6 0.000000205 -0.000000590 -0.000001659 29 6 -0.000000247 0.000001758 -0.000000784 30 6 -0.000000094 0.000000914 -0.000001124 31 6 -0.000000492 0.000001548 -0.000000834 32 1 0.000000304 -0.000001252 -0.000001845 33 1 0.000000237 -0.000001395 0.000001362 34 1 0.000000447 -0.000002310 0.000000971 35 1 -0.000000312 0.000001913 -0.000002275 36 1 -0.000000211 0.000001476 -0.000002547 37 1 -0.000000020 0.000000659 -0.000003788 38 1 -0.000000329 0.000001416 0.000001752 39 1 -0.000000584 0.000002781 0.000000827 40 1 0.000000264 -0.000001300 -0.000000198 41 1 -0.000000704 0.000003379 0.000000939 42 1 0.000000444 -0.000002764 0.000003474 43 1 0.000000756 -0.000003587 -0.000002144 44 1 -0.000000403 0.000001175 0.000005861 45 1 0.000000549 -0.000002471 -0.000002104 46 1 -0.000000323 0.000001713 -0.000000761 47 1 0.000000281 -0.000001282 -0.000001802 48 1 -0.000000581 0.000002920 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005861 RMS 0.000001598 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 0.000000030 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 22 84 DE= 9.55D-12 DEPred=-1.74D-12 R=-5.48D+00 Trust test=-5.48D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00069 0.00150 0.00267 0.00364 0.00500 Eigenvalues --- 0.00574 0.00990 0.01244 0.01500 0.01539 Eigenvalues --- 0.01817 0.01927 0.01968 0.02075 0.02078 Eigenvalues --- 0.02137 0.02147 0.02168 0.02177 0.02193 Eigenvalues --- 0.02195 0.02209 0.02212 0.02239 0.02247 Eigenvalues --- 0.02255 0.02270 0.02277 0.02306 0.02482 Eigenvalues --- 0.02522 0.02557 0.02933 0.03895 0.04189 Eigenvalues --- 0.04861 0.04969 0.05520 0.05614 0.05695 Eigenvalues --- 0.05905 0.05949 0.06576 0.06757 0.07020 Eigenvalues --- 0.07284 0.08268 0.08622 0.09417 0.12340 Eigenvalues --- 0.14399 0.15153 0.15891 0.15971 0.15978 Eigenvalues --- 0.16003 0.16004 0.16010 0.16011 0.16018 Eigenvalues --- 0.16057 0.16077 0.16162 0.17082 0.17468 Eigenvalues --- 0.17976 0.18864 0.20491 0.22013 0.22283 Eigenvalues --- 0.22712 0.22839 0.23444 0.23941 0.24230 Eigenvalues --- 0.24268 0.24690 0.24876 0.25002 0.25006 Eigenvalues --- 0.25198 0.25803 0.25883 0.26636 0.27538 Eigenvalues --- 0.28188 0.28831 0.29506 0.30311 0.31335 Eigenvalues --- 0.32745 0.32966 0.33890 0.34455 0.34509 Eigenvalues --- 0.34564 0.34653 0.34827 0.35082 0.35401 Eigenvalues --- 0.35418 0.35447 0.35482 0.35540 0.35575 Eigenvalues --- 0.35628 0.35693 0.35742 0.36052 0.36103 Eigenvalues --- 0.36381 0.41376 0.42254 0.42474 0.42773 Eigenvalues --- 0.42976 0.44191 0.45368 0.45647 0.46440 Eigenvalues --- 0.46770 0.47367 0.47600 0.47681 0.48015 Eigenvalues --- 0.48981 0.49390 0.49765 0.50258 0.52846 Eigenvalues --- 0.53519 0.54361 0.56434 0.57479 0.62299 Eigenvalues --- 0.64515 0.67130 1.26537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.85190512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.90780492D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 0.00000 -0.00000 -0.00000 2.15797 A69 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 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3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.577108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749611 -1.702256 2.570491 2 9 0 -3.565010 -1.114201 1.737611 3 9 0 -6.999074 -1.095597 -1.435201 4 8 0 -0.862140 0.280450 -1.255465 5 7 0 -2.126992 2.034449 0.725109 6 7 0 1.548491 -1.023529 0.234887 7 7 0 -1.823622 2.734457 -0.387990 8 7 0 -3.505582 3.733531 0.729343 9 7 0 8.645284 0.941765 -1.674473 10 6 0 -1.552608 -0.212098 -0.136536 11 6 0 -0.885695 -1.564355 0.263654 12 6 0 -1.427541 0.802209 1.023201 13 6 0 -3.028597 -0.454405 -0.474305 14 6 0 -0.803174 -2.516017 -0.930981 15 6 0 0.477809 -1.384711 0.873821 16 6 0 -3.962326 -0.889790 0.466332 17 6 0 -3.505753 -0.248680 -1.770257 18 6 0 2.649126 -0.969131 1.059429 19 6 0 -5.297599 -1.112415 0.175589 20 6 0 -4.837390 -0.458848 -2.113391 21 6 0 -3.131585 2.640516 1.374650 22 6 0 2.401415 -1.305469 2.367222 23 6 0 -5.712450 -0.887635 -1.128233 24 6 0 3.944266 -0.567404 0.492914 25 6 0 -2.680190 3.741457 -0.342033 26 6 0 5.121828 -0.587509 1.254823 27 6 0 4.012610 -0.151067 -0.844340 28 6 0 6.331159 -0.200216 0.703318 29 6 0 5.217122 0.237874 -1.407393 30 6 0 6.385671 0.216215 -0.634599 31 6 0 7.631364 0.616131 -1.208119 32 1 0 -1.529110 -2.009795 1.028764 33 1 0 -0.369404 1.031747 1.173206 34 1 0 -1.842845 0.403437 1.948706 35 1 0 -0.146155 -2.103305 -1.697941 36 1 0 -1.793742 -2.677167 -1.363958 37 1 0 -0.404990 -3.482837 -0.612482 38 1 0 -1.058668 1.234964 -1.317561 39 1 0 -2.798036 0.078678 -2.523525 40 1 0 -5.985815 -1.448974 0.941682 41 1 0 -5.195591 -0.296143 -3.123598 42 1 0 -3.545692 2.261256 2.298606 43 1 0 3.084236 -1.338082 3.204201 44 1 0 -2.700343 4.504359 -1.108238 45 1 0 5.100829 -0.914009 2.289268 46 1 0 3.102739 -0.136480 -1.433708 47 1 0 7.236284 -0.220350 1.300791 48 1 0 5.259471 0.559799 -2.442516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433446 0.000000 3 F 8.743896 4.675455 0.000000 4 O 4.600739 4.267208 6.291881 0.000000 5 N 5.063915 3.606529 6.180721 2.932411 0.000000 6 N 2.560063 5.330505 8.709492 3.119720 4.806320 7 N 5.921027 4.728930 6.523133 2.774728 1.349457 8 N 7.144528 4.951833 6.341153 4.780274 2.188015 9 N 9.346242 12.843699 15.778278 9.539603 11.090261 10 C 3.853411 2.894128 5.668429 1.404048 2.473726 11 C 2.831031 3.090941 6.362330 2.389892 3.834729 12 C 3.661481 2.958341 6.378666 2.405043 1.447931 13 C 5.010266 2.369735 4.135110 2.417387 2.906179 14 C 3.915820 4.088301 6.376598 2.815846 5.020145 15 C 1.747398 4.142909 7.830642 3.016966 4.300902 16 C 5.223976 1.350692 3.588875 3.734327 3.462165 17 C 6.250047 3.613555 3.610100 2.744754 3.652466 18 C 2.535535 6.252716 9.966289 4.387388 5.651952 19 C 6.530866 2.332763 2.343063 4.864287 4.500830 20 C 7.395903 4.108364 2.353352 4.133426 4.649717 21 C 5.945871 3.797038 6.067230 4.199738 1.341055 22 C 1.710911 6.002601 10.142567 5.127358 5.861575 23 C 7.490153 3.588300 1.338984 4.990603 4.982867 24 C 3.976184 7.631349 11.124447 5.184325 6.609367 25 C 7.062601 5.355860 6.576084 4.014752 2.087749 26 C 4.699992 8.716171 12.426208 6.546967 7.726619 27 C 4.971360 8.063152 11.067901 4.911051 6.703310 28 C 6.074220 9.991961 13.530339 7.470704 8.748401 29 C 6.288586 9.425762 12.288790 6.081309 7.855651 30 C 6.761532 10.315689 13.472684 7.274638 8.810233 31 C 8.186046 11.705989 14.731982 8.500267 10.048607 32 H 2.768406 2.334404 6.068557 3.302692 4.099461 33 H 3.267931 3.890443 7.435181 2.589533 2.072515 34 H 3.397262 2.305133 6.347017 3.353151 2.058671 35 H 4.379811 4.946708 6.931595 2.527984 5.188052 36 H 4.785288 3.898716 5.440765 3.102764 5.164743 37 H 3.825556 4.595552 7.061000 3.845093 5.932527 38 H 5.197507 4.597217 6.382302 0.976513 2.439875 39 H 6.458059 4.490935 4.495786 2.323011 3.850839 40 H 6.934200 2.570190 2.607900 5.836986 5.203043 41 H 8.351360 5.192241 2.596606 4.754069 5.446146 42 H 5.850896 3.421812 6.093901 4.874061 2.130738 43 H 2.446363 6.812744 11.102072 6.171074 6.684068 44 H 7.997330 6.357257 7.067213 4.608913 3.128953 45 H 4.430973 8.685688 12.661449 7.039096 7.961243 46 H 4.901272 7.447958 10.147242 3.990722 6.059992 47 H 6.773855 10.847015 14.522298 8.507040 9.648133 48 H 7.112381 9.906927 12.410759 6.241895 8.171186 6 7 8 9 10 6 N 0.000000 7 N 5.087394 0.000000 8 N 6.958287 2.252903 0.000000 9 N 7.607399 10.698915 12.697080 0.000000 10 C 3.226947 2.969657 4.486852 10.377556 0.000000 11 C 2.493708 4.447936 5.928598 10.043732 1.559976 12 C 3.579319 2.425267 3.605171 10.428746 1.545784 13 C 4.666539 3.410023 4.383503 11.818173 1.533410 14 C 3.019453 5.376209 7.008319 10.088726 2.549673 15 C 1.298094 4.884291 6.487271 8.866451 2.553123 16 C 5.517296 4.294076 4.653267 12.918571 2.574773 17 C 5.492392 3.693146 4.701702 12.209588 2.546597 18 C 1.376308 5.984736 7.752704 6.861462 4.433734 19 C 6.846924 5.213882 5.196265 14.214302 3.864318 20 C 6.827353 4.717732 5.237451 13.562333 3.841697 21 C 6.052057 2.196928 1.323246 12.283223 3.593641 22 C 2.313833 6.462441 7.935162 7.769895 4.806097 23 C 7.389034 5.365678 5.447572 14.484117 4.329446 24 C 2.452421 6.704239 8.605474 5.392099 5.544193 25 C 6.396848 1.322826 1.352472 11.742233 4.116341 26 C 3.741540 7.872329 9.663318 4.830548 6.828243 27 C 2.828039 6.526570 8.607543 4.831674 5.610380 28 C 4.875570 8.735200 10.594173 3.509015 7.928384 29 C 4.212727 7.539508 9.636950 3.509857 6.902665 30 C 5.068657 8.590393 10.586252 2.591064 7.965412 31 C 6.463134 9.724026 11.726189 1.162565 9.283297 32 H 3.327851 4.960026 6.081274 10.933321 2.142473 33 H 2.963600 2.729708 4.163204 9.454204 2.159294 34 H 4.058887 3.300632 3.916767 11.109369 2.193480 35 H 2.788111 5.285244 7.158639 9.303892 2.827147 36 H 4.057258 5.499007 6.957683 11.052889 2.764285 37 H 3.253047 6.381039 7.968069 10.129778 3.498754 38 H 3.782614 1.922949 4.052164 9.714940 1.932042 39 H 5.264598 3.544454 4.943655 11.507189 2.708018 40 H 7.579336 6.049213 5.749349 15.054201 4.727128 41 H 7.569092 5.295117 5.825767 13.971478 4.711786 42 H 6.403081 3.226026 2.152159 12.889776 4.002472 43 H 3.357720 7.319597 8.675938 7.741087 5.824834 44 H 7.100290 2.102367 2.149252 11.905292 4.950400 45 H 4.105068 8.272064 9.904711 5.631901 7.116560 46 H 2.446784 5.796968 7.957743 5.651583 4.833283 47 H 5.842280 9.678056 11.460690 3.491131 8.905650 48 H 4.842189 7.688981 9.846797 3.492781 7.233104 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523609 2.526852 0.000000 14 C 1.529583 3.901190 3.067785 0.000000 15 C 1.504566 2.904358 3.870116 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818028 4.486178 17 C 3.568263 3.636858 1.396242 3.626173 4.914314 18 C 3.671853 4.445016 5.903712 4.274688 2.218507 19 C 4.435866 4.400179 2.450247 4.836781 5.823831 20 C 4.742192 4.801618 2.440974 4.680271 6.167009 21 C 4.894821 2.531137 3.606630 6.109604 5.429641 22 C 3.911152 4.572703 6.187376 4.755309 2.436552 23 C 5.068813 5.083767 2.796136 5.176053 6.524923 24 C 4.937104 5.568964 7.040533 5.325670 3.581816 25 C 5.633712 3.474503 4.212380 6.559423 6.142382 26 C 6.166602 6.699194 8.332888 6.603221 4.727325 27 C 5.217128 5.830239 7.057446 5.365843 4.119317 28 C 7.357796 7.829726 9.436972 7.676755 5.974429 29 C 6.579118 7.097732 8.327171 6.637382 5.504344 30 C 7.539898 8.008619 9.439485 7.696260 6.304057 31 C 8.914086 9.331515 10.738683 9.001588 7.714350 32 H 1.094437 2.813844 2.631903 2.150312 2.107715 33 H 2.798855 1.093089 3.463272 4.147576 2.578114 34 H 2.761837 1.089980 2.830704 4.230452 3.120623 35 H 2.164542 4.181934 3.539015 1.090978 2.742201 36 H 2.170719 4.235409 2.693886 1.093006 3.440645 37 H 2.163160 4.699221 4.009215 1.093038 2.718558 38 H 3.219682 2.408840 2.728675 3.779495 3.745079 39 H 3.758321 3.870532 2.129939 3.639796 4.941117 40 H 5.146286 5.084519 3.426270 5.612951 6.464300 41 H 5.626459 5.709686 3.426319 5.387832 7.025084 42 H 5.084478 2.870896 3.915513 6.385450 5.613524 43 H 4.945541 5.449197 7.188813 5.796484 3.496614 44 H 6.481074 4.457462 5.009886 7.274362 6.979280 45 H 6.353309 6.867893 8.598613 6.913298 4.857712 46 H 4.563712 5.238413 6.214082 4.601204 3.711203 47 H 8.297503 8.728376 10.419863 8.653541 6.871319 48 H 7.042617 7.535654 8.578726 6.964269 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638475 6.812393 0.000000 19 C 1.384575 2.782637 7.997008 0.000000 20 C 2.757974 1.391104 8.147091 2.424535 0.000000 21 C 3.738747 4.286945 6.822428 4.495982 4.968124 22 C 6.654575 7.289045 1.372883 8.007206 8.555289 23 C 2.367610 2.385367 8.643405 1.386571 1.385686 24 C 7.913207 7.792709 1.469596 9.263359 9.160901 25 C 4.872964 4.317704 7.249506 5.538848 5.043192 26 C 9.123319 9.148828 2.509596 10.488314 10.514154 27 C 8.115613 7.575792 2.480455 9.415117 8.945821 28 C 10.319278 10.143261 3.778282 11.676413 11.521164 29 C 9.436351 8.743966 3.759877 10.718603 10.103319 30 C 10.465005 9.967252 4.270427 11.786452 11.340178 31 C 11.810387 11.184778 5.698906 13.117188 12.547706 32 H 2.737020 3.852682 4.305993 3.966700 4.819055 33 H 4.135343 4.487778 3.623255 5.466240 5.743387 34 H 2.891724 4.125676 4.780435 4.168582 5.119713 35 H 4.551907 3.838197 4.086934 5.570400 4.988439 36 H 3.353720 2.998934 5.341279 4.134691 3.840102 37 H 4.532369 4.627628 4.294371 5.493412 5.571661 38 H 4.015978 2.897302 4.925023 5.070327 4.216762 39 H 3.351529 1.084177 6.603562 3.866747 2.148513 40 H 2.152476 3.866010 8.649064 1.083426 3.410674 41 H 3.841999 2.165488 8.915728 3.400197 1.084112 42 H 3.668774 4.780902 7.095543 4.354083 5.341644 43 H 7.573040 8.328265 2.219346 8.915076 9.581336 44 H 5.759228 4.866038 7.954539 6.319976 5.496428 45 H 9.244699 9.539165 2.743428 10.612932 10.879282 46 H 7.354778 6.618007 2.667358 8.608598 7.975684 47 H 11.249593 11.172444 4.654133 12.615867 12.549388 48 H 9.777742 8.828064 4.627650 11.004658 10.153451 21 22 23 24 25 21 C 0.000000 22 C 6.868048 0.000000 23 C 5.037176 8.844637 0.000000 24 C 7.818943 2.537353 9.797084 0.000000 25 C 2.088739 7.657300 5.589384 7.946498 0.000000 26 C 8.863031 3.025482 11.097325 1.402697 9.064291 27 C 7.984759 3.773953 9.757045 1.402233 7.758713 28 C 9.902725 4.408293 12.201461 2.424119 9.891104 29 C 9.122135 4.955585 10.990916 2.424830 8.705034 30 C 10.024593 5.215434 12.158400 2.801036 9.731534 31 C 11.252107 6.620270 13.428518 4.229534 10.809529 32 H 4.930817 4.211482 4.838617 5.685550 6.023369 33 H 3.202867 3.816503 6.126075 4.650574 3.870169 34 H 2.644789 4.594482 5.109625 6.045868 4.134127 35 H 6.391983 4.863353 5.725912 4.887779 6.513145 36 H 6.129237 5.779498 4.314425 6.389351 6.559638 37 H 6.991313 4.636321 5.930447 5.351418 7.578924 38 H 3.677031 5.657173 5.118492 5.617447 3.140620 39 H 4.676541 7.271146 3.372597 7.414511 4.264827 40 H 5.005799 8.508725 2.162031 9.979232 6.286149 41 H 5.754852 9.427743 2.144408 9.833094 5.510587 42 H 1.081211 6.935008 5.133574 8.207394 3.148502 43 H 7.603481 1.080668 9.816037 2.946977 8.462039 44 H 3.134424 8.477079 6.176309 8.511011 1.081432 45 H 9.013535 2.728764 11.340504 2.164408 9.441470 46 H 7.380066 4.038001 8.852407 2.146097 7.047866 47 H 10.755590 5.068601 13.191480 3.407417 10.804223 48 H 9.450395 5.897566 11.144751 3.408386 8.807564 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137919 8.072442 7.516550 8.388424 33 H 5.725581 4.967050 6.829061 6.204756 7.040191 34 H 7.068954 6.511139 8.290339 7.818819 8.626528 35 H 6.226403 4.672814 7.165430 5.859204 7.012533 36 H 7.684386 6.353338 8.742021 7.592862 8.706688 37 H 6.512716 5.538017 7.608064 6.788498 7.732823 38 H 6.938091 5.278531 7.794436 6.355140 7.544698 39 H 8.800225 7.018358 9.686718 8.094063 9.376963 40 H 11.145399 10.239284 12.382410 11.570194 12.582177 41 H 11.211806 9.487203 12.145800 10.566698 11.856781 42 H 9.183183 8.533777 10.303202 9.727045 10.555466 43 H 2.918085 4.319904 4.253430 5.319740 5.296386 44 H 9.627956 8.173517 10.343248 8.998813 10.058239 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788433 0.000000 33 H 8.357975 3.258338 0.000000 34 H 9.988565 2.601618 1.779663 0.000000 35 H 8.253790 3.058795 4.256980 4.739256 0.000000 36 H 9.985125 2.498106 4.714020 4.523967 1.776346 37 H 9.040979 2.475315 4.855040 4.871368 1.774352 38 H 8.712726 4.031752 2.592355 3.460472 3.481582 39 H 10.525756 4.311688 4.524646 4.584617 3.532013 40 H 13.939651 4.492696 6.144238 4.648626 6.441847 41 H 13.001234 5.798430 6.596810 6.120341 5.549336 42 H 11.829208 4.890908 3.587063 2.544329 6.824854 43 H 6.630527 5.144579 4.654961 5.374504 5.920473 44 H 11.039587 6.955053 4.764168 5.186305 7.108646 45 H 4.580028 6.837084 5.912276 7.075751 6.696500 46 H 4.596277 5.570198 4.496280 6.015898 3.807037 47 H 2.674027 8.950321 7.709119 9.123568 8.187693 48 H 2.674469 8.045958 6.706744 8.351657 6.071845 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980861 4.814777 0.000000 39 H 3.154027 4.697142 2.411794 0.000000 40 H 4.939424 6.139839 6.048511 4.950083 0.000000 41 H 4.509787 6.277784 4.766570 2.499769 4.298834 42 H 6.393100 7.164708 4.507241 5.345614 4.643410 43 H 6.815857 5.598370 6.650606 8.331578 9.348643 44 H 7.243040 8.325245 3.664403 4.647497 7.102019 45 H 7.999369 6.732984 7.454308 9.302714 11.181049 46 H 5.516836 4.916978 4.383111 6.004427 9.485090 47 H 9.730273 8.526048 8.819294 10.742551 13.283915 48 H 7.835116 7.195696 6.452926 8.072265 11.914043 41 42 43 44 45 41 H 0.000000 42 H 6.217938 0.000000 43 H 10.472928 7.598111 0.000000 44 H 5.773453 4.165658 9.283997 0.000000 45 H 11.648912 9.211120 2.254681 10.087618 0.000000 46 H 8.470153 7.992555 4.791074 7.437680 4.296215 47 H 13.195927 11.108781 4.702318 11.263342 2.453246 48 H 10.512128 10.144166 6.341846 8.983234 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758351 0.0625078 0.0596647 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1489520030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2317 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2410 901. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002845 -0.000002168 2 9 0.000000445 -0.000002117 -0.000000443 3 9 -0.000000151 0.000001399 0.000000517 4 8 -0.000000343 0.000001329 0.000000674 5 7 0.000000267 -0.000001146 0.000002855 6 7 0.000000192 -0.000000048 -0.000001495 7 7 -0.000000215 0.000000401 0.000003585 8 7 0.000000219 -0.000000866 0.000005119 9 7 -0.000000353 0.000002232 -0.000000814 10 6 0.000000113 0.000000064 0.000000012 11 6 0.000000076 -0.000000295 -0.000001395 12 6 0.000000172 -0.000001167 0.000001485 13 6 -0.000000063 0.000000473 0.000000162 14 6 -0.000000075 0.000000948 -0.000002608 15 6 0.000000199 -0.000001282 -0.000001394 16 6 -0.000000076 -0.000000751 0.000000193 17 6 -0.000000381 0.000001837 0.000000616 18 6 0.000000127 -0.000001157 -0.000001683 19 6 0.000000394 -0.000000388 0.000000281 20 6 -0.000000495 0.000002227 0.000000727 21 6 0.000000108 -0.000001586 0.000003889 22 6 0.000000674 -0.000002765 -0.000001912 23 6 -0.000000449 0.000001134 0.000000042 24 6 0.000000218 -0.000000421 -0.000001405 25 6 -0.000000396 0.000000294 0.000005013 26 6 0.000000275 -0.000001345 -0.000001692 27 6 -0.000000180 0.000001108 -0.000001065 28 6 0.000000209 -0.000000645 -0.000001448 29 6 -0.000000416 0.000001752 -0.000000868 30 6 -0.000000153 0.000000942 -0.000001162 31 6 -0.000000316 0.000001545 -0.000000889 32 1 0.000000279 -0.000001183 -0.000001861 33 1 0.000000241 -0.000001395 0.000001350 34 1 0.000000430 -0.000002346 0.000000981 35 1 -0.000000304 0.000001936 -0.000002273 36 1 -0.000000222 0.000001499 -0.000002554 37 1 -0.000000052 0.000000691 -0.000003758 38 1 -0.000000363 0.000001448 0.000001744 39 1 -0.000000557 0.000002748 0.000000826 40 1 0.000000176 -0.000001289 -0.000000242 41 1 -0.000000701 0.000003372 0.000000946 42 1 0.000000477 -0.000002799 0.000003513 43 1 0.000000780 -0.000003584 -0.000002116 44 1 -0.000000363 0.000001119 0.000005854 45 1 0.000000547 -0.000002471 -0.000002142 46 1 -0.000000330 0.000001702 -0.000000728 47 1 0.000000321 -0.000001262 -0.000001814 48 1 -0.000000560 0.000002952 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005854 RMS 0.000001601 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 0.000000055 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 21 22 85 DE= -1.32D-11 DEPred=-1.58D-11 R= 8.36D-01 Trust test= 8.36D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00065 0.00246 0.00268 0.00359 0.00523 Eigenvalues --- 0.00564 0.00992 0.01255 0.01499 0.01539 Eigenvalues --- 0.01816 0.01922 0.01968 0.02075 0.02078 Eigenvalues --- 0.02137 0.02147 0.02169 0.02175 0.02192 Eigenvalues --- 0.02194 0.02207 0.02212 0.02239 0.02248 Eigenvalues --- 0.02255 0.02270 0.02277 0.02305 0.02484 Eigenvalues --- 0.02521 0.02574 0.02937 0.03893 0.04327 Eigenvalues --- 0.04855 0.04965 0.05516 0.05613 0.05693 Eigenvalues --- 0.05880 0.05943 0.06602 0.06763 0.07028 Eigenvalues --- 0.07329 0.08228 0.08599 0.09423 0.12241 Eigenvalues --- 0.14226 0.14957 0.15783 0.15954 0.15978 Eigenvalues --- 0.16003 0.16004 0.16010 0.16011 0.16014 Eigenvalues --- 0.16055 0.16083 0.16155 0.16998 0.17404 Eigenvalues --- 0.17929 0.18831 0.20225 0.21954 0.22229 Eigenvalues --- 0.22688 0.22781 0.23406 0.23871 0.24157 Eigenvalues --- 0.24257 0.24650 0.24896 0.25005 0.25011 Eigenvalues --- 0.25194 0.25801 0.25923 0.26718 0.27455 Eigenvalues --- 0.28174 0.28852 0.29487 0.30251 0.31150 Eigenvalues --- 0.32716 0.32946 0.33818 0.34454 0.34505 Eigenvalues --- 0.34559 0.34629 0.34826 0.35072 0.35385 Eigenvalues --- 0.35407 0.35447 0.35477 0.35489 0.35552 Eigenvalues --- 0.35578 0.35663 0.35721 0.35972 0.36062 Eigenvalues --- 0.36371 0.41280 0.42177 0.42453 0.42766 Eigenvalues --- 0.42991 0.44166 0.45342 0.45640 0.46457 Eigenvalues --- 0.46773 0.47217 0.47601 0.47685 0.47895 Eigenvalues --- 0.48970 0.49379 0.49537 0.50359 0.52816 Eigenvalues --- 0.53512 0.54364 0.56386 0.57403 0.61854 Eigenvalues --- 0.64332 0.67007 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.75202985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.46852928D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96923 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15797 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000069 0.000004 NO Predicted change in Energy=-3.503075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702366 2.570464 2 9 0 -3.564992 -1.114158 1.737635 3 9 0 -6.999107 -1.095553 -1.435122 4 8 0 -0.862146 0.280390 -1.255511 5 7 0 -2.126931 2.034444 0.725058 6 7 0 1.548475 -1.023546 0.234885 7 7 0 -1.823577 2.734422 -0.388065 8 7 0 -3.505469 3.733569 0.729306 9 7 0 8.645239 0.941923 -1.674405 10 6 0 -1.552603 -0.212128 -0.136562 11 6 0 -0.885708 -1.564389 0.263640 12 6 0 -1.427499 0.802195 1.023157 13 6 0 -3.028603 -0.454416 -0.474303 14 6 0 -0.803199 -2.516062 -0.930987 15 6 0 0.477797 -1.384760 0.873808 16 6 0 -3.962324 -0.889764 0.466359 17 6 0 -3.505775 -0.248709 -1.770251 18 6 0 2.649111 -0.969172 1.059425 19 6 0 -5.297606 -1.112370 0.175641 20 6 0 -4.837422 -0.458859 -2.113360 21 6 0 -3.131483 2.640555 1.374622 22 6 0 2.401407 -1.305563 2.367206 23 6 0 -5.712474 -0.887609 -1.128179 24 6 0 3.944247 -0.567407 0.492925 25 6 0 -2.680114 3.741448 -0.342098 26 6 0 5.121811 -0.587537 1.254828 27 6 0 4.012580 -0.151005 -0.844310 28 6 0 6.331136 -0.200203 0.703337 29 6 0 5.217085 0.237976 -1.407348 30 6 0 6.385638 0.216294 -0.634560 31 6 0 7.631325 0.616253 -1.208064 32 1 0 -1.529130 -2.009814 1.028753 33 1 0 -0.369355 1.031714 1.173142 34 1 0 -1.842797 0.403445 1.948674 35 1 0 -0.146168 -2.103368 -1.697946 36 1 0 -1.793768 -2.677196 -1.363969 37 1 0 -0.405036 -3.482887 -0.612477 38 1 0 -1.058662 1.234907 -1.317620 39 1 0 -2.798064 0.078621 -2.523538 40 1 0 -5.985817 -1.448901 0.941751 41 1 0 -5.195635 -0.296169 -3.123565 42 1 0 -3.545570 2.261326 2.298600 43 1 0 3.084230 -1.338201 3.204183 44 1 0 -2.700271 4.504335 -1.108318 45 1 0 5.100820 -0.914087 2.289258 46 1 0 3.102706 -0.136399 -1.433673 47 1 0 7.236263 -0.220356 1.300806 48 1 0 5.259428 0.559953 -2.442456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.743882 4.675455 0.000000 4 O 4.600777 4.267208 6.291881 0.000000 5 N 5.063964 3.606526 6.180725 2.932412 0.000000 6 N 2.560063 5.330479 8.709492 3.119715 4.806265 7 N 5.921085 4.728921 6.523124 2.774723 1.349457 8 N 7.144572 4.951841 6.341188 4.780282 2.188015 9 N 9.346241 12.843645 15.778280 9.539574 11.090116 10 C 3.853435 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661526 2.958338 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906184 14 C 3.915797 4.088322 6.376619 2.815836 5.020145 15 C 1.747397 4.142893 7.830638 3.016981 4.300895 16 C 5.223970 1.350692 3.588875 3.734327 3.462166 17 C 6.250055 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252684 9.966285 4.387398 5.651910 19 C 6.530852 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133426 4.649724 21 C 5.945909 3.797049 6.067263 4.199746 1.341055 22 C 1.710911 6.002575 10.142557 5.127388 5.861582 23 C 7.490144 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631311 11.124445 5.184322 6.609290 25 C 7.062655 5.355858 6.576092 4.014755 2.087749 26 C 4.699993 8.716133 12.426204 6.546972 7.726558 27 C 4.971359 8.063107 11.067903 4.911023 6.703186 28 C 6.074220 9.991918 13.530337 7.470700 8.748315 29 C 6.288585 9.425713 12.288793 6.081275 7.855510 30 C 6.761531 10.315641 13.472685 7.274618 8.810111 31 C 8.186045 11.705937 14.731984 8.500241 10.048472 32 H 2.768399 2.334405 6.068541 3.302691 4.099466 33 H 3.267992 3.890439 7.435181 2.589535 2.072515 34 H 3.397294 2.305127 6.347015 3.353151 2.058671 35 H 4.379788 4.946728 6.931633 2.527979 5.188050 36 H 4.785269 3.898752 5.440791 3.102740 5.164744 37 H 3.825516 4.595566 7.061011 3.845088 5.932527 38 H 5.197557 4.597214 6.382298 0.976513 2.439876 39 H 6.458074 4.490934 4.495786 2.323011 3.850849 40 H 6.934181 2.570191 2.607899 5.836987 5.203043 41 H 8.351361 5.192241 2.596606 4.754069 5.446155 42 H 5.850923 3.421835 6.093950 4.874072 2.130738 43 H 2.446363 6.812717 11.102059 6.171110 6.684085 44 H 7.997388 6.357252 7.067216 4.608913 3.128953 45 H 4.430974 8.685655 12.661443 7.039114 7.961214 46 H 4.901270 7.447913 10.147246 3.990678 6.059850 47 H 6.773856 10.846973 14.522294 8.507041 9.648058 48 H 7.112380 9.906876 12.410765 6.241847 8.171020 6 7 8 9 10 6 N 0.000000 7 N 5.087350 0.000000 8 N 6.958229 2.252903 0.000000 9 N 7.607399 10.698778 12.696883 0.000000 10 C 3.226927 2.969653 4.486862 10.377514 0.000000 11 C 2.493709 4.447932 5.928605 10.043734 1.559975 12 C 3.579264 2.425268 3.605171 10.428635 1.545785 13 C 4.666529 3.410016 4.383525 11.818147 1.533410 14 C 3.019475 5.376200 7.008332 10.088772 2.549673 15 C 1.298095 4.884293 6.487263 8.866451 2.553124 16 C 5.517281 4.294066 4.653286 12.918537 2.574774 17 C 5.492393 3.693142 4.701736 12.209584 2.546597 18 C 1.376308 5.984712 7.752652 6.861462 4.433724 19 C 6.846914 5.213871 5.196289 14.214279 3.864318 20 C 6.827357 4.717727 5.237489 13.562338 3.841697 21 C 6.051995 2.196928 1.323246 12.283041 3.593652 22 C 2.313833 6.462468 7.935160 7.769894 4.806106 23 C 7.389033 5.365669 5.447606 14.484112 4.329446 24 C 2.452421 6.704179 8.605378 5.392099 5.544171 25 C 6.396800 1.322826 1.352472 11.742061 4.116344 26 C 3.741540 7.872289 9.663234 4.830548 6.828229 27 C 2.828039 6.526453 8.607395 4.831675 5.610340 28 C 4.875570 8.735132 10.594056 3.509015 7.928361 29 C 4.212727 7.539371 9.636774 3.509857 6.902621 30 C 5.068657 8.590282 10.586092 2.591064 7.965377 31 C 6.463134 9.723899 11.726007 1.162565 9.283257 32 H 3.327853 4.960026 6.081286 10.933326 2.142473 33 H 2.963527 2.729715 4.163198 9.454073 2.159293 34 H 4.058830 3.300632 3.916767 11.109256 2.193479 35 H 2.788129 5.285235 7.158652 9.303934 2.827149 36 H 4.057274 5.498990 6.957702 11.052930 2.764281 37 H 3.253089 6.381031 7.968080 10.129863 3.498753 38 H 3.782598 1.922945 4.052170 9.714877 1.932041 39 H 5.264605 3.544454 4.943689 11.507194 2.708017 40 H 7.579323 6.049202 5.749370 15.054173 4.727129 41 H 7.569101 5.295112 5.825809 13.971498 4.711786 42 H 6.403015 3.226026 2.152159 12.889586 4.002487 43 H 3.357720 7.319637 8.675944 7.741086 5.824848 44 H 7.100247 2.102367 2.149252 11.905118 4.950401 45 H 4.105068 8.272058 9.904664 5.631901 7.116557 46 H 2.446783 5.796825 7.957582 5.651584 4.833233 47 H 5.842280 9.678002 11.460583 3.491130 8.905632 48 H 4.842189 7.688810 9.846590 3.492782 7.233051 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901187 3.067795 0.000000 15 C 1.504566 2.904348 3.870114 2.485575 0.000000 16 C 3.156229 3.098078 1.395066 3.818048 4.486169 17 C 3.568260 3.636861 1.396242 3.626179 4.914317 18 C 3.671853 4.444976 5.903705 4.274700 2.218507 19 C 4.435866 4.400178 2.450247 4.836804 5.823823 20 C 4.742190 4.801621 2.440974 4.680283 6.167011 21 C 4.894828 2.531137 3.606654 6.109618 5.429630 22 C 3.911152 4.572706 6.187377 4.755301 2.436552 23 C 5.068813 5.083768 2.796136 5.176073 6.524920 24 C 4.937105 5.568897 7.040520 5.325695 3.581817 25 C 5.633713 3.474503 4.212386 6.559423 6.142381 26 C 6.166602 6.699141 8.332878 6.603237 4.727325 27 C 5.217130 5.830136 7.057423 5.365887 4.119317 28 C 7.357797 7.829656 9.436957 7.676780 5.974429 29 C 6.579120 7.097620 8.327146 6.637430 5.504344 30 C 7.539899 8.008522 9.439463 7.696299 6.304057 31 C 8.914088 9.331410 10.738659 9.001631 7.714350 32 H 1.094437 2.813851 2.631893 2.150312 2.107714 33 H 2.798851 1.093089 3.463272 4.147565 2.578103 34 H 2.761834 1.089980 2.830703 4.230453 3.120604 35 H 2.164542 4.181927 3.539037 1.090978 2.742198 36 H 2.170719 4.235408 2.693896 1.093007 3.440646 37 H 2.163160 4.699219 4.009219 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779486 3.745093 39 H 3.758317 3.870536 2.129938 3.639791 4.941124 40 H 5.146288 5.084518 3.426270 5.612977 6.464290 41 H 5.626456 5.709689 3.426319 5.387840 7.025088 42 H 5.084489 2.870896 3.915546 6.385473 5.613508 43 H 4.945540 5.449209 7.188815 5.796473 3.496614 44 H 6.481074 4.457462 5.009888 7.274359 6.979282 45 H 6.353309 6.867866 8.598609 6.913302 4.857712 46 H 4.563713 5.238295 6.214055 4.601259 3.711202 47 H 8.297504 8.728315 10.419850 8.653562 6.871319 48 H 7.042619 7.535526 8.578695 6.964327 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638457 6.812397 0.000000 19 C 1.384575 2.782637 7.996993 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738769 4.286977 6.822371 4.496008 4.968160 22 C 6.654562 7.289053 1.372883 8.007190 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913184 7.792711 1.469597 9.263342 9.160906 25 C 4.872966 4.317718 7.249472 5.538851 5.043206 26 C 9.123297 9.148833 2.509596 10.488296 10.514160 27 C 8.115585 7.575789 2.480454 9.415099 8.945826 28 C 10.319252 10.143264 3.778282 11.676393 11.521170 29 C 9.436320 8.743961 3.759877 10.718583 10.103324 30 C 10.464975 9.967250 4.270427 11.786431 11.340183 31 C 11.810355 11.184775 5.698906 13.117165 12.547712 32 H 2.737012 3.852667 4.305993 3.966689 4.819038 33 H 4.135342 4.487781 3.623205 5.466239 5.743390 34 H 2.891720 4.125677 4.780384 4.168579 5.119713 35 H 4.551934 3.838222 4.086941 5.570433 4.988471 36 H 3.353751 2.998931 5.341288 4.134726 3.840109 37 H 4.532380 4.627627 4.294397 5.493425 5.571664 38 H 4.015975 2.897300 4.925027 5.070323 4.216760 39 H 3.351529 1.084177 6.603576 3.866747 2.148513 40 H 2.152476 3.866009 8.649045 1.083426 3.410674 41 H 3.841999 2.165488 8.915738 3.400197 1.084112 42 H 3.668810 4.780942 7.095474 4.354126 5.341692 43 H 7.573025 8.328275 2.219346 8.915057 9.581340 44 H 5.759227 4.866047 7.954513 6.319974 5.496436 45 H 9.244681 9.539172 2.743428 10.612914 10.879288 46 H 7.354749 6.618000 2.667358 8.608581 7.975688 47 H 11.249568 11.172448 4.654133 12.615846 12.549394 48 H 9.777709 8.828056 4.627650 11.004638 10.153455 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037209 8.844630 0.000000 24 C 7.818846 2.537353 9.797079 0.000000 25 C 2.088739 7.657317 5.589392 7.946423 0.000000 26 C 8.862945 3.025483 11.097320 1.402697 9.064233 27 C 7.984617 3.773953 9.757041 1.402233 7.758580 28 C 9.902610 4.408293 12.201456 2.424119 9.891014 29 C 9.121970 4.955585 10.990912 2.424830 8.704874 30 C 10.024442 5.215433 12.158396 2.801036 9.731398 31 C 11.251938 6.620270 13.428513 4.229534 10.809371 32 H 4.930831 4.211479 4.838602 5.685552 6.023373 33 H 3.202860 3.816514 6.126076 4.650489 3.870170 34 H 2.644789 4.594469 5.109623 6.045794 4.134127 35 H 6.391994 4.863342 5.725948 4.887799 6.513147 36 H 6.129261 5.779493 4.314450 6.389372 6.559636 37 H 6.991325 4.636311 5.930457 5.351467 7.578925 38 H 3.677037 5.657209 5.118489 5.617429 3.140621 39 H 4.676572 7.271165 3.372597 7.414523 4.264844 40 H 5.005822 8.508701 2.162030 9.979210 6.286149 41 H 5.754890 9.427751 2.144408 9.833108 5.510604 42 H 1.081211 6.934980 5.133623 8.207287 3.148502 43 H 7.603478 1.080668 9.816028 2.946977 8.462069 44 H 3.134424 8.477105 6.176311 8.510943 1.081432 45 H 9.013481 2.728765 11.340498 2.164408 9.441450 46 H 7.379913 4.038000 8.852404 2.146097 7.047712 47 H 10.755484 5.068601 13.191475 3.407417 10.804146 48 H 9.450205 5.897566 11.144747 3.408387 8.807368 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072445 7.516554 8.388428 33 H 5.725517 4.966920 6.828976 6.204617 7.040073 34 H 7.068892 6.511038 8.290261 7.818708 8.626428 35 H 6.226413 4.672858 7.165449 5.859251 7.012568 36 H 7.684400 6.353374 8.742042 7.592903 8.706721 37 H 6.512751 5.538097 7.608114 6.788586 7.732896 38 H 6.938086 5.278473 7.794416 6.355071 7.544651 39 H 8.800240 7.018362 9.686731 8.094065 9.376970 40 H 11.145374 10.239263 12.382383 11.570171 12.582151 41 H 11.211820 9.487218 12.145816 10.566715 11.856798 42 H 9.183081 8.533631 10.303073 9.726877 10.555306 43 H 2.918085 4.319904 4.253430 5.319740 5.296385 44 H 9.627906 8.173387 10.343166 8.998653 10.058105 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357848 3.258347 0.000000 34 H 9.988456 2.601627 1.779664 0.000000 35 H 8.253830 3.058795 4.256960 4.739251 0.000000 36 H 9.985163 2.498109 4.714011 4.523975 1.776346 37 H 9.041060 2.475312 4.855032 4.871368 1.774353 38 H 8.712670 4.031752 2.592360 3.460473 3.481576 39 H 10.525762 4.311673 4.524650 4.584618 3.532029 40 H 13.939624 4.492689 6.144236 4.648623 6.441881 41 H 13.001252 5.798412 6.596813 6.120342 5.549368 42 H 11.829030 4.890929 3.587052 2.544329 6.824872 43 H 6.630527 5.144575 4.654984 5.374498 5.920458 44 H 11.039429 6.955055 4.764171 5.186305 7.108646 45 H 4.580028 6.837085 5.912247 7.075712 6.696496 46 H 4.596277 5.570201 4.496130 6.015788 3.807098 47 H 2.674027 8.950324 7.709047 9.123497 8.187707 48 H 2.674470 8.045962 6.706587 8.351533 6.071905 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980838 4.814772 0.000000 39 H 3.154003 4.697134 2.411794 0.000000 40 H 4.939467 6.139857 6.048507 4.950082 0.000000 41 H 4.509786 6.277784 4.766568 2.499770 4.298833 42 H 6.393139 7.164727 4.507249 5.345650 4.643450 43 H 6.815848 5.598353 6.650650 8.331600 9.348616 44 H 7.243030 8.325243 3.664403 4.647511 7.102015 45 H 7.999372 6.732997 7.454325 9.302732 11.181025 46 H 5.516880 4.917073 4.383028 6.004426 9.485070 47 H 9.730290 8.526091 8.819282 10.742566 13.283887 48 H 7.835166 7.195799 6.452835 8.072263 11.914020 41 42 43 44 45 41 H 0.000000 42 H 6.217987 0.000000 43 H 10.472936 7.598088 0.000000 44 H 5.773465 4.165658 9.284037 0.000000 45 H 11.648925 9.211048 2.254683 10.087608 0.000000 46 H 8.470168 7.992404 4.791072 7.437527 4.296215 47 H 13.195943 11.108658 4.702319 11.263272 2.453247 48 H 10.512145 10.143977 6.341845 8.983033 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758339 0.0625086 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1503225816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3443 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2502 988. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002958 -0.000001889 2 9 0.000000441 -0.000002157 -0.000000251 3 9 -0.000000187 0.000001403 0.000000454 4 8 -0.000000305 0.000001402 0.000000609 5 7 0.000000205 -0.000001023 0.000003030 6 7 0.000000054 -0.000000301 -0.000001526 7 7 -0.000000155 0.000000392 0.000003671 8 7 -0.000000051 -0.000001016 0.000005229 9 7 -0.000000309 0.000002169 -0.000000849 10 6 -0.000000064 0.000000170 0.000000246 11 6 0.000000121 -0.000000474 -0.000001492 12 6 0.000000209 -0.000001293 0.000001442 13 6 -0.000000010 0.000000422 0.000000362 14 6 -0.000000106 0.000001034 -0.000002597 15 6 0.000000206 -0.000000926 -0.000001654 16 6 0.000000041 -0.000000646 -0.000000235 17 6 -0.000000428 0.000001882 0.000000581 18 6 0.000000314 -0.000001168 -0.000001590 19 6 0.000000108 -0.000000411 0.000000039 20 6 -0.000000400 0.000002258 0.000000678 21 6 0.000000143 -0.000001659 0.000003750 22 6 0.000000509 -0.000002607 -0.000001926 23 6 -0.000000356 0.000001030 0.000000443 24 6 0.000000102 -0.000000434 -0.000001456 25 6 -0.000000194 0.000000383 0.000004918 26 6 0.000000332 -0.000001303 -0.000001663 27 6 -0.000000166 0.000001074 -0.000001040 28 6 0.000000272 -0.000000574 -0.000001631 29 6 -0.000000283 0.000001753 -0.000000825 30 6 -0.000000101 0.000000924 -0.000001123 31 6 -0.000000529 0.000001540 -0.000000801 32 1 0.000000304 -0.000001227 -0.000001862 33 1 0.000000224 -0.000001401 0.000001336 34 1 0.000000480 -0.000002262 0.000000924 35 1 -0.000000320 0.000001894 -0.000002272 36 1 -0.000000203 0.000001474 -0.000002542 37 1 -0.000000027 0.000000662 -0.000003784 38 1 -0.000000367 0.000001415 0.000001742 39 1 -0.000000570 0.000002796 0.000000812 40 1 0.000000268 -0.000001295 -0.000000211 41 1 -0.000000708 0.000003380 0.000000923 42 1 0.000000506 -0.000002775 0.000003423 43 1 0.000000767 -0.000003597 -0.000002124 44 1 -0.000000389 0.000001171 0.000005848 45 1 0.000000550 -0.000002461 -0.000002120 46 1 -0.000000320 0.000001705 -0.000000754 47 1 0.000000274 -0.000001280 -0.000001800 48 1 -0.000000581 0.000002916 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001598 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 0.000000046 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 21 22 86 DE= 1.27D-11 DEPred=-3.50D-11 R=-3.63D-01 Trust test=-3.63D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00075 0.00123 0.00260 0.00368 0.00510 Eigenvalues --- 0.00580 0.00990 0.01251 0.01502 0.01540 Eigenvalues --- 0.01820 0.01931 0.01966 0.02075 0.02080 Eigenvalues --- 0.02137 0.02147 0.02169 0.02176 0.02194 Eigenvalues --- 0.02199 0.02209 0.02212 0.02239 0.02247 Eigenvalues --- 0.02254 0.02270 0.02277 0.02307 0.02484 Eigenvalues --- 0.02522 0.02564 0.02935 0.03893 0.04217 Eigenvalues --- 0.04852 0.04971 0.05523 0.05618 0.05696 Eigenvalues --- 0.05902 0.05952 0.06599 0.06760 0.07025 Eigenvalues --- 0.07292 0.08258 0.08646 0.09427 0.12369 Eigenvalues --- 0.14596 0.15200 0.15861 0.15965 0.15977 Eigenvalues --- 0.16003 0.16004 0.16010 0.16011 0.16020 Eigenvalues --- 0.16055 0.16085 0.16163 0.17108 0.17477 Eigenvalues --- 0.17961 0.18839 0.20507 0.22044 0.22275 Eigenvalues --- 0.22739 0.22916 0.23446 0.23956 0.24256 Eigenvalues --- 0.24290 0.24702 0.24867 0.25004 0.25014 Eigenvalues --- 0.25204 0.25807 0.25924 0.26745 0.27581 Eigenvalues --- 0.28257 0.28880 0.29517 0.30356 0.31342 Eigenvalues --- 0.32799 0.33030 0.34006 0.34455 0.34514 Eigenvalues --- 0.34566 0.34652 0.34820 0.35115 0.35401 Eigenvalues --- 0.35417 0.35444 0.35483 0.35540 0.35572 Eigenvalues --- 0.35628 0.35679 0.35736 0.36062 0.36142 Eigenvalues --- 0.36417 0.41391 0.42336 0.42487 0.42846 Eigenvalues --- 0.42969 0.44408 0.45377 0.45644 0.46459 Eigenvalues --- 0.46778 0.47338 0.47613 0.47687 0.48028 Eigenvalues --- 0.49012 0.49410 0.50035 0.50403 0.52753 Eigenvalues --- 0.53533 0.54447 0.56436 0.57504 0.62362 Eigenvalues --- 0.64462 0.67185 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.15294193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58048 0.41952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 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-0.00000 0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D102 0.01068 -0.00000 -0.00000 -0.00000 -0.00000 0.01068 D103 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D104 -3.13138 0.00000 -0.00000 -0.00000 -0.00000 -3.13138 D105 3.13810 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D112 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.973438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702331 2.570471 2 9 0 -3.564999 -1.114175 1.737625 3 9 0 -6.999095 -1.095565 -1.435152 4 8 0 -0.862144 0.280414 -1.255494 5 7 0 -2.126952 2.034445 0.725081 6 7 0 1.548481 -1.023541 0.234884 7 7 0 -1.823595 2.734436 -0.388032 8 7 0 -3.505511 3.733552 0.729328 9 7 0 8.645256 0.941863 -1.674431 10 6 0 -1.552605 -0.212116 -0.136553 11 6 0 -0.885704 -1.564377 0.263643 12 6 0 -1.427513 0.802199 1.023174 13 6 0 -3.028600 -0.454410 -0.474304 14 6 0 -0.803190 -2.516044 -0.930989 15 6 0 0.477801 -1.384745 0.873810 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505766 -0.248695 -1.770254 18 6 0 2.649116 -0.969158 1.059425 19 6 0 -5.297604 -1.112384 0.175621 20 6 0 -4.837410 -0.458850 -2.113372 21 6 0 -3.131519 2.640537 1.374639 22 6 0 2.401410 -1.305533 2.367210 23 6 0 -5.712466 -0.887615 -1.128200 24 6 0 3.944254 -0.567406 0.492920 25 6 0 -2.680143 3.741452 -0.342066 26 6 0 5.121813 -0.587505 1.254832 27 6 0 4.012595 -0.151049 -0.844328 28 6 0 6.331140 -0.200186 0.703336 29 6 0 5.217103 0.237917 -1.407372 30 6 0 6.385650 0.216264 -0.634575 31 6 0 7.631339 0.616206 -1.208085 32 1 0 -1.529123 -2.009809 1.028753 33 1 0 -0.369371 1.031724 1.173166 34 1 0 -1.842811 0.403439 1.948687 35 1 0 -0.146162 -2.103343 -1.697948 36 1 0 -1.793758 -2.677182 -1.363971 37 1 0 -0.405021 -3.482868 -0.612484 38 1 0 -1.058666 1.234930 -1.317597 39 1 0 -2.798053 0.078646 -2.523533 40 1 0 -5.985817 -1.448926 0.941724 41 1 0 -5.195619 -0.296154 -3.123577 42 1 0 -3.545613 2.261295 2.298608 43 1 0 3.084232 -1.338165 3.204188 44 1 0 -2.700301 4.504345 -1.108280 45 1 0 5.100816 -0.914018 2.289273 46 1 0 3.102725 -0.136466 -1.433697 47 1 0 7.236264 -0.220316 1.300812 48 1 0 5.259451 0.559858 -2.442490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600764 4.267208 6.291880 0.000000 5 N 5.063946 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709492 3.119717 4.806285 7 N 5.921065 4.728923 6.523125 2.774725 1.349457 8 N 7.144555 4.951834 6.341173 4.780280 2.188015 9 N 9.346242 12.843665 15.778279 9.539585 11.090170 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462164 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252696 9.966286 4.387394 5.651924 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649722 21 C 5.945894 3.797041 6.067250 4.199744 1.341055 22 C 1.710911 6.002585 10.142560 5.127377 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631325 11.124445 5.184323 6.609317 25 C 7.062636 5.355856 6.576086 4.014754 2.087749 26 C 4.699993 8.716144 12.426204 6.546966 7.726568 27 C 4.971360 8.063127 11.067904 4.911038 6.703243 28 C 6.074220 9.991931 13.530336 7.470698 8.748336 29 C 6.288586 9.425734 12.288792 6.081292 7.855572 30 C 6.761532 10.315658 13.472684 7.274625 8.810156 31 C 8.186046 11.705956 14.731983 8.500251 10.048521 32 H 2.768402 2.334405 6.068547 3.302691 4.099463 33 H 3.267970 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946722 6.931621 2.527982 5.188052 36 H 4.785276 3.898741 5.440782 3.102748 5.164744 37 H 3.825530 4.595561 7.061006 3.845090 5.932526 38 H 5.197540 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934188 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446152 42 H 5.850910 3.421823 6.093932 4.874068 2.130738 43 H 2.446362 6.812727 11.102063 6.171097 6.684078 44 H 7.997368 6.357250 7.067210 4.608913 3.128953 45 H 4.430974 8.685662 12.661443 7.039101 7.961204 46 H 4.901271 7.447935 10.147248 3.990706 6.059926 47 H 6.773856 10.846984 14.522293 8.507035 9.648068 48 H 7.112381 9.906899 12.410765 6.241872 8.171099 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958250 2.252903 0.000000 9 N 7.607399 10.698831 12.696958 0.000000 10 C 3.226934 2.969654 4.486858 10.377529 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579283 2.425268 3.605171 10.428675 1.545785 13 C 4.666533 3.410018 4.383515 11.818156 1.533410 14 C 3.019467 5.376204 7.008327 10.088754 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653275 12.918550 2.574774 17 C 5.492392 3.693143 4.701723 12.209585 2.546597 18 C 1.376308 5.984721 7.752670 6.861462 4.433727 19 C 6.846917 5.213873 5.196276 14.214287 3.864318 20 C 6.827355 4.717728 5.237474 13.562336 3.841697 21 C 6.052017 2.196928 1.323246 12.283109 3.593648 22 C 2.313833 6.462458 7.935159 7.769895 4.806102 23 C 7.389033 5.365670 5.447591 14.484113 4.329446 24 C 2.452421 6.704201 8.605413 5.392099 5.544179 25 C 6.396818 1.322826 1.352472 11.742128 4.116343 26 C 3.741541 7.872292 9.663251 4.830548 6.828230 27 C 2.828038 6.526511 8.607465 4.831674 5.610358 28 C 4.875571 8.735147 10.594088 3.509015 7.928366 29 C 4.212727 7.539435 9.636854 3.509857 6.902641 30 C 5.068657 8.590324 10.586152 2.591064 7.965389 31 C 6.463134 9.723948 11.726076 1.162565 9.283271 32 H 3.327852 4.960025 6.081280 10.933324 2.142473 33 H 2.963552 2.729713 4.163201 9.454120 2.159293 34 H 4.058849 3.300632 3.916767 11.109295 2.193480 35 H 2.788122 5.285240 7.158648 9.303917 2.827149 36 H 4.057268 5.498995 6.957694 11.052913 2.764282 37 H 3.253075 6.381035 7.968075 10.129832 3.498754 38 H 3.782605 1.922947 4.052169 9.714902 1.932041 39 H 5.264602 3.544454 4.943677 11.507191 2.708017 40 H 7.579328 6.049204 5.749358 15.054183 4.727129 41 H 7.569097 5.295113 5.825793 13.971490 4.711786 42 H 6.403037 3.226026 2.152159 12.889656 4.002481 43 H 3.357720 7.319623 8.675942 7.741087 5.824842 44 H 7.100264 2.102367 2.149252 11.905186 4.950400 45 H 4.105070 8.272040 9.904656 5.631900 7.116552 46 H 2.446781 5.796906 7.957670 5.651584 4.833260 47 H 5.842281 9.678006 11.460602 3.491130 8.905633 48 H 4.842187 7.688896 9.846691 3.492781 7.233076 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486173 17 C 3.568261 3.636860 1.396242 3.626176 4.914315 18 C 3.671853 4.444989 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742191 4.801621 2.440974 4.680278 6.167010 21 C 4.894824 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568920 7.040524 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166603 6.699150 8.332879 6.603237 4.727326 27 C 5.217128 5.830182 7.057434 5.365864 4.119317 28 C 7.357797 7.829673 9.436960 7.676776 5.974430 29 C 6.579118 7.097668 8.327157 6.637407 5.504344 30 C 7.539898 8.008556 9.439470 7.696284 6.304057 31 C 8.914087 9.331448 10.738667 9.001614 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539030 1.090978 2.742198 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612968 6.464294 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915533 6.385464 5.613512 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353311 6.867859 8.598605 6.913311 4.857714 46 H 4.563711 5.238355 6.214071 4.601226 3.711201 47 H 8.297504 8.728325 10.419850 8.653561 6.871320 48 H 7.042617 7.535585 8.578711 6.964296 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286965 6.822390 4.495997 4.968147 22 C 6.654566 7.289049 1.372883 8.007195 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792710 1.469597 9.263348 9.160904 25 C 4.872962 4.317712 7.249485 5.538847 5.043199 26 C 9.123302 9.148829 2.509596 10.488300 10.514156 27 C 8.115598 7.575792 2.480455 9.415108 8.945826 28 C 10.319260 10.143260 3.778282 11.676398 11.521166 29 C 9.436334 8.743965 3.759877 10.718593 10.103323 30 C 10.464986 9.967250 4.270427 11.786439 11.340181 31 C 11.810366 11.184776 5.698906 13.117173 12.547709 32 H 2.737015 3.852672 4.305993 3.966692 4.819044 33 H 4.135343 4.487780 3.623221 5.466240 5.743389 34 H 2.891723 4.125678 4.780400 4.168582 5.119715 35 H 4.551926 3.838215 4.086938 5.570423 4.988461 36 H 3.353741 2.998931 5.341285 4.134715 3.840106 37 H 4.532376 4.627627 4.294389 5.493420 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668795 4.780928 7.095496 4.354109 5.341675 43 H 7.573030 8.328271 2.219346 8.915064 9.581338 44 H 5.759224 4.866042 7.954523 6.319971 5.496431 45 H 9.244683 9.539165 2.743428 10.612917 10.879283 46 H 7.354765 6.618007 2.667358 8.608591 7.975690 47 H 11.249573 11.172442 4.654133 12.615850 12.549389 48 H 9.777725 8.828062 4.627650 11.004649 10.153457 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037196 8.844632 0.000000 24 C 7.818880 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589386 7.946452 0.000000 26 C 8.862963 3.025482 11.097320 1.402697 9.064242 27 C 7.984682 3.773954 9.757044 1.402233 7.758645 28 C 9.902640 4.408293 12.201456 2.424119 9.891037 29 C 9.122042 4.955586 10.990915 2.424830 8.704948 30 C 10.024498 5.215434 12.158397 2.801036 9.731450 31 C 11.252000 6.620270 13.428514 4.229534 10.809432 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202863 3.816509 6.126076 4.650517 3.870170 34 H 2.644789 4.594470 5.109626 6.045818 4.134127 35 H 6.391991 4.863345 5.725936 4.887791 6.513148 36 H 6.129251 5.779495 4.314442 6.389364 6.559636 37 H 6.991319 4.636316 5.930453 5.351451 7.578925 38 H 3.677035 5.657197 5.118488 5.617436 3.140621 39 H 4.676562 7.271158 3.372597 7.414518 4.264838 40 H 5.005811 8.508710 2.162030 9.979219 6.286145 41 H 5.754877 9.427748 2.144408 9.833102 5.510596 42 H 1.081211 6.934987 5.133605 8.207323 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462059 44 H 3.134424 8.477096 6.176307 8.510969 1.081432 45 H 9.013477 2.728764 11.340497 2.164408 9.441434 46 H 7.379993 4.038001 8.852409 2.146097 7.047799 47 H 10.755504 5.068601 13.191474 3.407417 10.804156 48 H 9.450295 5.897567 11.144751 3.408387 8.807467 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072445 7.516551 8.388427 33 H 5.725529 4.966977 6.828997 6.204675 7.040115 34 H 7.068904 6.511081 8.290280 7.818754 8.626462 35 H 6.226414 4.672834 7.165446 5.859227 7.012553 36 H 7.684400 6.353354 8.742038 7.592882 8.706708 37 H 6.512749 5.538060 7.608105 6.788547 7.732871 38 H 6.938082 5.278504 7.794419 6.355105 7.544670 39 H 8.800232 7.018363 9.686723 8.094066 9.376967 40 H 11.145382 10.239273 12.382391 11.570181 12.582161 41 H 11.211813 9.487214 12.145808 10.566710 11.856791 42 H 9.183104 8.533695 10.303108 9.726948 10.555363 43 H 2.918084 4.319905 4.253430 5.319742 5.296386 44 H 9.627912 8.173453 10.343186 8.998730 10.058157 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357893 3.258344 0.000000 34 H 9.988494 2.601623 1.779663 0.000000 35 H 8.253814 3.058795 4.256966 4.739253 0.000000 36 H 9.985147 2.498108 4.714014 4.523973 1.776346 37 H 9.041031 2.475312 4.855035 4.871368 1.774353 38 H 8.712692 4.031751 2.592358 3.460473 3.481580 39 H 10.525759 4.311677 4.524648 4.584619 3.532024 40 H 13.939634 4.492692 6.144238 4.648626 6.441871 41 H 13.001245 5.798418 6.596812 6.120344 5.549357 42 H 11.829094 4.890919 3.587057 2.544328 6.824866 43 H 6.630528 5.144577 4.654976 5.374497 5.920462 44 H 11.039491 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837088 5.912238 7.075709 6.696507 46 H 4.596277 5.570197 4.496205 6.015842 3.807059 47 H 2.674027 8.950325 7.709058 9.123509 8.187708 48 H 2.674469 8.045959 6.706658 8.351588 6.071872 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154010 4.697136 2.411792 0.000000 40 H 4.939453 6.139850 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393124 7.164718 4.507247 5.345638 4.643434 43 H 6.815851 5.598359 6.650636 8.331591 9.348626 44 H 7.243032 8.325244 3.664403 4.647506 7.102011 45 H 7.999381 6.733011 7.454308 9.302721 11.181031 46 H 5.516851 4.917020 4.383079 6.004432 9.485082 47 H 9.730291 8.526089 8.819278 10.742556 13.283894 48 H 7.835138 7.195748 6.452883 8.072268 11.914032 41 42 43 44 45 41 H 0.000000 42 H 6.217970 0.000000 43 H 10.472933 7.598094 0.000000 44 H 5.773458 4.165658 9.284025 0.000000 45 H 11.648917 9.211049 2.254679 10.087589 0.000000 46 H 8.470165 7.992481 4.791075 7.437616 4.296215 47 H 13.195934 11.108684 4.702318 11.263279 2.453246 48 H 10.512141 10.144064 6.341848 8.983136 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498566527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3334 3015. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2835 2652. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002908 -0.000002022 2 9 0.000000418 -0.000002113 -0.000000434 3 9 -0.000000300 0.000001388 0.000000443 4 8 -0.000000299 0.000001392 0.000000623 5 7 0.000000197 -0.000000962 0.000002819 6 7 0.000000098 -0.000000199 -0.000001406 7 7 -0.000000239 0.000000381 0.000003700 8 7 0.000000096 -0.000000862 0.000005095 9 7 -0.000000404 0.000002181 -0.000000789 10 6 0.000000001 0.000000098 0.000000171 11 6 0.000000149 -0.000000369 -0.000001467 12 6 0.000000186 -0.000001204 0.000001352 13 6 -0.000000099 0.000000415 0.000000273 14 6 -0.000000131 0.000001003 -0.000002591 15 6 0.000000247 -0.000001040 -0.000001577 16 6 0.000000166 -0.000000707 0.000000104 17 6 -0.000000415 0.000001884 0.000000582 18 6 0.000000279 -0.000001143 -0.000001611 19 6 0.000000098 -0.000000393 0.000000058 20 6 -0.000000458 0.000002234 0.000000675 21 6 0.000000212 -0.000001712 0.000003834 22 6 0.000000603 -0.000002668 -0.000001977 23 6 -0.000000226 0.000001094 0.000000328 24 6 0.000000124 -0.000000465 -0.000001437 25 6 -0.000000230 0.000000226 0.000004996 26 6 0.000000281 -0.000001304 -0.000001744 27 6 -0.000000185 0.000001069 -0.000000961 28 6 0.000000167 -0.000000644 -0.000001528 29 6 -0.000000373 0.000001763 -0.000000838 30 6 -0.000000173 0.000000902 -0.000001095 31 6 -0.000000239 0.000001613 -0.000000957 32 1 0.000000286 -0.000001242 -0.000001850 33 1 0.000000243 -0.000001383 0.000001362 34 1 0.000000425 -0.000002325 0.000000991 35 1 -0.000000312 0.000001916 -0.000002276 36 1 -0.000000228 0.000001476 -0.000002557 37 1 -0.000000026 0.000000663 -0.000003786 38 1 -0.000000338 0.000001428 0.000001761 39 1 -0.000000572 0.000002764 0.000000828 40 1 0.000000249 -0.000001294 -0.000000191 41 1 -0.000000694 0.000003373 0.000000953 42 1 0.000000436 -0.000002786 0.000003538 43 1 0.000000770 -0.000003595 -0.000002132 44 1 -0.000000395 0.000001144 0.000005874 45 1 0.000000556 -0.000002482 -0.000002116 46 1 -0.000000318 0.000001722 -0.000000760 47 1 0.000000314 -0.000001280 -0.000001801 48 1 -0.000000567 0.000002948 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000021 Search for a local minimum. Step number 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 21 22 87 DE= -1.55D-11 DEPred=-1.97D-11 R= 7.83D-01 Trust test= 7.83D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00064 0.00241 0.00266 0.00360 0.00524 Eigenvalues --- 0.00566 0.00993 0.01258 0.01498 0.01541 Eigenvalues --- 0.01818 0.01921 0.01969 0.02076 0.02078 Eigenvalues --- 0.02137 0.02148 0.02168 0.02177 0.02193 Eigenvalues --- 0.02195 0.02208 0.02212 0.02239 0.02249 Eigenvalues --- 0.02257 0.02270 0.02277 0.02305 0.02485 Eigenvalues --- 0.02521 0.02565 0.02936 0.03893 0.04286 Eigenvalues --- 0.04872 0.04966 0.05519 0.05614 0.05693 Eigenvalues --- 0.05904 0.05947 0.06606 0.06762 0.07027 Eigenvalues --- 0.07290 0.08242 0.08589 0.09445 0.12293 Eigenvalues --- 0.14201 0.15048 0.15853 0.15963 0.15978 Eigenvalues --- 0.16003 0.16004 0.16010 0.16011 0.16017 Eigenvalues --- 0.16056 0.16084 0.16164 0.17035 0.17431 Eigenvalues --- 0.17947 0.18857 0.20392 0.21959 0.22260 Eigenvalues --- 0.22693 0.22802 0.23422 0.23909 0.24158 Eigenvalues --- 0.24266 0.24648 0.24895 0.25004 0.25012 Eigenvalues --- 0.25210 0.25804 0.25935 0.26770 0.27485 Eigenvalues --- 0.28269 0.28842 0.29553 0.30240 0.31259 Eigenvalues --- 0.32889 0.32946 0.33812 0.34454 0.34504 Eigenvalues --- 0.34564 0.34644 0.34830 0.35090 0.35398 Eigenvalues --- 0.35415 0.35453 0.35481 0.35498 0.35567 Eigenvalues --- 0.35599 0.35668 0.35726 0.36019 0.36067 Eigenvalues --- 0.36381 0.41295 0.42174 0.42466 0.42806 Eigenvalues --- 0.42994 0.44179 0.45339 0.45646 0.46462 Eigenvalues --- 0.46772 0.47262 0.47614 0.47684 0.47954 Eigenvalues --- 0.48981 0.49384 0.49590 0.50422 0.52857 Eigenvalues --- 0.53528 0.54375 0.56428 0.57427 0.61996 Eigenvalues --- 0.64450 0.67193 1.26447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-9.54332081D-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= 6.36754925D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 0.00000 0.00000 -0.00001 -0.00001 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 -0.72786 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 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-0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 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=-8.806688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702346 2.570473 2 9 0 -3.564994 -1.114156 1.737635 3 9 0 -6.999102 -1.095563 -1.435130 4 8 0 -0.862144 0.280392 -1.255506 5 7 0 -2.126937 2.034447 0.725057 6 7 0 1.548477 -1.023544 0.234888 7 7 0 -1.823581 2.734425 -0.388065 8 7 0 -3.505485 3.733564 0.729293 9 7 0 8.645242 0.941912 -1.674412 10 6 0 -1.552603 -0.212125 -0.136558 11 6 0 -0.885707 -1.564385 0.263648 12 6 0 -1.427504 0.802200 1.023159 13 6 0 -3.028601 -0.454416 -0.474302 14 6 0 -0.803197 -2.516061 -0.930977 15 6 0 0.477799 -1.384753 0.873815 16 6 0 -3.962324 -0.889765 0.466358 17 6 0 -3.505771 -0.248711 -1.770252 18 6 0 2.649113 -0.969166 1.059428 19 6 0 -5.297605 -1.112374 0.175637 20 6 0 -4.837417 -0.458864 -2.113363 21 6 0 -3.131497 2.640553 1.374613 22 6 0 2.401410 -1.305548 2.367212 23 6 0 -5.712471 -0.887616 -1.128184 24 6 0 3.944249 -0.567407 0.492924 25 6 0 -2.680123 3.741447 -0.342106 26 6 0 5.121820 -0.587572 1.254816 27 6 0 4.012576 -0.150974 -0.844301 28 6 0 6.331145 -0.200241 0.703324 29 6 0 5.217081 0.238006 -1.407341 30 6 0 6.385640 0.216288 -0.634564 31 6 0 7.631327 0.616244 -1.208070 32 1 0 -1.529128 -2.009809 1.028762 33 1 0 -0.369360 1.031722 1.173146 34 1 0 -1.842802 0.403451 1.948677 35 1 0 -0.146168 -2.103368 -1.697938 36 1 0 -1.793766 -2.677199 -1.363956 37 1 0 -0.405031 -3.482884 -0.612465 38 1 0 -1.058661 1.234909 -1.317617 39 1 0 -2.798059 0.078618 -2.523537 40 1 0 -5.985817 -1.448905 0.941746 41 1 0 -5.195628 -0.296177 -3.123569 42 1 0 -3.545589 2.261323 2.298588 43 1 0 3.084233 -1.338178 3.204189 44 1 0 -2.700279 4.504332 -1.108327 45 1 0 5.100834 -0.914152 2.289237 46 1 0 3.102697 -0.136341 -1.433655 47 1 0 7.236278 -0.220423 1.300783 48 1 0 5.259418 0.560007 -2.442441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600773 4.267208 6.291881 0.000000 5 N 5.063960 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330482 8.709491 3.119714 4.806271 7 N 5.921079 4.728922 6.523126 2.774724 1.349457 8 N 7.144569 4.951837 6.341179 4.780280 2.188015 9 N 9.346240 12.843650 15.778278 9.539575 11.090128 10 C 3.853433 2.894128 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362329 2.389893 3.834729 12 C 3.661522 2.958338 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915799 4.088319 6.376615 2.815838 5.020145 15 C 1.747397 4.142895 7.830638 3.016979 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250055 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252689 9.966286 4.387396 5.651916 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133426 4.649723 21 C 5.945907 3.797044 6.067254 4.199744 1.341055 22 C 1.710911 6.002580 10.142559 5.127385 5.861584 23 C 7.490146 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631315 11.124444 5.184321 6.609299 25 C 7.062651 5.355857 6.576088 4.014753 2.087749 26 C 4.699992 8.716143 12.426207 6.546977 7.726585 27 C 4.971359 8.063106 11.067898 4.911014 6.703176 28 C 6.074219 9.991927 13.530339 7.470705 8.748341 29 C 6.288585 9.425713 12.288787 6.081269 7.855503 30 C 6.761531 10.315645 13.472683 7.274617 8.810122 31 C 8.186045 11.705942 14.731982 8.500241 10.048483 32 H 2.768400 2.334404 6.068543 3.302691 4.099465 33 H 3.267987 3.890439 7.435181 2.589534 2.072515 34 H 3.397292 2.305129 6.347016 3.353151 2.058671 35 H 4.379791 4.946724 6.931626 2.527979 5.188050 36 H 4.785271 3.898746 5.440787 3.102745 5.164745 37 H 3.825520 4.595564 7.061009 3.845088 5.932526 38 H 5.197551 4.597214 6.382299 0.976513 2.439875 39 H 6.458073 4.490934 4.495786 2.323011 3.850848 40 H 6.934184 2.570191 2.607899 5.836987 5.203042 41 H 8.351362 5.192241 2.596606 4.754069 5.446153 42 H 5.850922 3.421828 6.093938 4.874069 2.130738 43 H 2.446363 6.812722 11.102062 6.171105 6.684085 44 H 7.997383 6.357251 7.067213 4.608912 3.128953 45 H 4.430973 8.685669 12.661448 7.039122 7.961254 46 H 4.901270 7.447906 10.147238 3.990660 6.059821 47 H 6.773856 10.846985 14.522298 8.507049 9.648093 48 H 7.112380 9.906872 12.410757 6.241836 8.171001 6 7 8 9 10 6 N 0.000000 7 N 5.087355 0.000000 8 N 6.958236 2.252902 0.000000 9 N 7.607400 10.698787 12.696901 0.000000 10 C 3.226929 2.969654 4.486859 10.377516 0.000000 11 C 2.493709 4.447933 5.928602 10.043734 1.559975 12 C 3.579270 2.425268 3.605171 10.428644 1.545785 13 C 4.666530 3.410017 4.383518 11.818148 1.533410 14 C 3.019473 5.376201 7.008328 10.088770 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294068 4.653279 12.918540 2.574773 17 C 5.492392 3.693143 4.701727 12.209582 2.546597 18 C 1.376308 5.984716 7.752660 6.861462 4.433725 19 C 6.846914 5.213873 5.196282 14.214280 3.864318 20 C 6.827355 4.717728 5.237479 13.562335 3.841697 21 C 6.052003 2.196928 1.323246 12.283059 3.593649 22 C 2.313833 6.462467 7.935164 7.769893 4.806106 23 C 7.389032 5.365671 5.447596 14.484110 4.329446 24 C 2.452421 6.704185 8.605391 5.392098 5.544173 25 C 6.396805 1.322826 1.352472 11.742075 4.116343 26 C 3.741538 7.872313 9.663270 4.830548 6.828236 27 C 2.828041 6.526438 8.607384 4.831675 5.610335 28 C 4.875569 8.735156 10.594092 3.509015 7.928369 29 C 4.212729 7.539360 9.636768 3.509858 6.902618 30 C 5.068657 8.590290 10.586109 2.591064 7.965379 31 C 6.463134 9.723908 11.726024 1.162565 9.283260 32 H 3.327853 4.960026 6.081282 10.933326 2.142473 33 H 2.963536 2.729714 4.163200 9.454084 2.159293 34 H 4.058836 3.300632 3.916767 11.109265 2.193480 35 H 2.788128 5.285236 7.158648 9.303933 2.827149 36 H 4.057273 5.498994 6.957698 11.052929 2.764282 37 H 3.253083 6.381033 7.968077 10.129856 3.498754 38 H 3.782598 1.922945 4.052168 9.714880 1.932041 39 H 5.264603 3.544455 4.943681 11.507191 2.708018 40 H 7.579324 6.049204 5.749363 15.054175 4.727129 41 H 7.569098 5.295114 5.825799 13.971493 4.711786 42 H 6.403024 3.226026 2.152160 12.889606 4.002483 43 H 3.357720 7.319633 8.675947 7.741084 5.824846 44 H 7.100251 2.102367 2.149252 11.905131 4.950400 45 H 4.105065 8.272096 9.904717 5.631901 7.116569 46 H 2.446787 5.796789 7.957548 5.651584 4.833221 47 H 5.842279 9.678036 11.460632 3.491130 8.905642 48 H 4.842191 7.688786 9.846567 3.492782 7.233043 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904349 3.870114 2.485574 0.000000 16 C 3.156228 3.098078 1.395066 3.818045 4.486170 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444982 5.903705 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836800 5.823824 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894826 2.531137 3.606647 6.109615 5.429632 22 C 3.911152 4.572708 6.187378 4.755301 2.436552 23 C 5.068812 5.083768 2.796136 5.176069 6.524920 24 C 4.937105 5.568905 7.040521 5.325692 3.581816 25 C 5.633712 3.474503 4.212383 6.559422 6.142381 26 C 6.166600 6.699162 8.332883 6.603225 4.727324 27 C 5.217131 5.830130 7.057418 5.365894 4.119318 28 C 7.357796 7.829675 9.436962 7.676770 5.974429 29 C 6.579121 7.097616 8.327141 6.637436 5.504345 30 C 7.539899 8.008530 9.439463 7.696296 6.304057 31 C 8.914088 9.331419 10.738659 9.001629 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761835 1.089980 2.830703 4.230453 3.120607 35 H 2.164542 4.181928 3.539032 1.090978 2.742199 36 H 2.170719 4.235409 2.693895 1.093007 3.440646 37 H 2.163160 4.699220 4.009218 1.093039 2.718560 38 H 3.219683 2.408841 2.728674 3.779487 3.745091 39 H 3.758318 3.870536 2.129939 3.639792 4.941123 40 H 5.146287 5.084518 3.426270 5.612973 6.464291 41 H 5.626456 5.709689 3.426319 5.387838 7.025087 42 H 5.084486 2.870896 3.915537 6.385468 5.613510 43 H 4.945540 5.449209 7.188816 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274359 6.979282 45 H 6.353305 6.867897 8.598617 6.913282 4.857709 46 H 4.563717 5.238274 6.214044 4.601278 3.711204 47 H 8.297501 8.728342 10.419858 8.653547 6.871318 48 H 7.042622 7.535513 8.578688 6.964339 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638459 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738762 4.286969 6.822380 4.496001 4.968151 22 C 6.654564 7.289053 1.372883 8.007193 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913186 7.792710 1.469596 9.263343 9.160904 25 C 4.872964 4.317714 7.249478 5.538849 5.043201 26 C 9.123303 9.148835 2.509596 10.488301 10.514161 27 C 8.115582 7.575782 2.480454 9.415096 8.945819 28 C 10.319259 10.143266 3.778282 11.676398 11.521171 29 C 9.436318 8.743955 3.759877 10.718580 10.103317 30 C 10.464977 9.967248 4.270427 11.786432 11.340180 31 C 11.810357 11.184773 5.698906 13.117166 12.547708 32 H 2.737013 3.852669 4.305993 3.966690 4.819040 33 H 4.135342 4.487780 3.623213 5.466239 5.743389 34 H 2.891722 4.125677 4.780391 4.168580 5.119714 35 H 4.551929 3.838217 4.086940 5.570427 4.988465 36 H 3.353746 2.998932 5.341287 4.134721 3.840108 37 H 4.532379 4.627627 4.294392 5.493424 5.571664 38 H 4.015976 2.897301 4.925026 5.070324 4.216761 39 H 3.351530 1.084177 6.603573 3.866747 2.148513 40 H 2.152476 3.866010 8.649047 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668800 4.780933 7.095485 4.354115 5.341681 43 H 7.573028 8.328274 2.219346 8.915061 9.581340 44 H 5.759225 4.866044 7.954517 6.319972 5.496433 45 H 9.244691 9.539177 2.743427 10.612923 10.879292 46 H 7.354741 6.617988 2.667358 8.608573 7.975677 47 H 11.249577 11.172452 4.654133 12.615854 12.549397 48 H 9.777703 8.828046 4.627650 11.004632 10.153446 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037200 8.844632 0.000000 24 C 7.818860 2.537353 9.797079 0.000000 25 C 2.088739 7.657318 5.589389 7.946433 0.000000 26 C 8.862979 3.025483 11.097323 1.402697 9.064264 27 C 7.984609 3.773952 9.757036 1.402233 7.758566 28 C 9.902643 4.408293 12.201458 2.424119 9.891045 29 C 9.121966 4.955583 10.990908 2.424829 8.704864 30 C 10.024458 5.215432 12.158394 2.801035 9.731410 31 C 11.251954 6.620269 13.428511 4.229534 10.809384 32 H 4.930827 4.211479 4.838604 5.685552 6.023371 33 H 3.202862 3.816515 6.126076 4.650499 3.870170 34 H 2.644789 4.594473 5.109624 6.045803 4.134127 35 H 6.391991 4.863344 5.725941 4.887798 6.513145 36 H 6.129256 5.779493 4.314446 6.389369 6.559636 37 H 6.991322 4.636310 5.930456 5.351460 7.578924 38 H 3.677035 5.657205 5.118490 5.617429 3.140620 39 H 4.676565 7.271163 3.372597 7.414520 4.264840 40 H 5.005814 8.508706 2.162030 9.979213 6.286147 41 H 5.754881 9.427751 2.144408 9.833104 5.510599 42 H 1.081211 6.934988 5.133611 8.207302 3.148502 43 H 7.603483 1.080668 9.816030 2.946977 8.462068 44 H 3.134424 8.477104 6.176309 8.510951 1.081432 45 H 9.013531 2.728766 11.340504 2.164407 9.441496 46 H 7.379884 4.037999 8.852395 2.146097 7.047674 47 H 10.755529 5.068601 13.191479 3.407417 10.804189 48 H 9.450187 5.897564 11.144740 3.408386 8.807342 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137924 8.072443 7.516555 8.388428 33 H 5.725543 4.966913 6.829000 6.204613 7.040084 34 H 7.068913 6.511033 8.290281 7.818706 8.626437 35 H 6.226403 4.672868 7.165440 5.859259 7.012567 36 H 7.684389 6.353382 8.742033 7.592910 8.706720 37 H 6.512730 5.538107 7.608095 6.788593 7.732889 38 H 6.938097 5.278460 7.794427 6.355061 7.544652 39 H 8.800241 7.018354 9.686731 8.094058 9.376967 40 H 11.145381 10.239260 12.382389 11.570169 12.582153 41 H 11.211820 9.487210 12.145814 10.566707 11.856793 42 H 9.183117 8.533626 10.303108 9.726875 10.555324 43 H 2.918086 4.319901 4.253430 5.319737 5.296383 44 H 9.627937 8.173371 10.343196 8.998641 10.058116 45 H 1.084952 3.403793 2.130365 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357859 3.258346 0.000000 34 H 9.988466 2.601626 1.779663 0.000000 35 H 8.253829 3.058795 4.256963 4.739252 0.000000 36 H 9.985161 2.498108 4.714013 4.523975 1.776346 37 H 9.041053 2.475313 4.855033 4.871369 1.774353 38 H 8.712671 4.031752 2.592358 3.460473 3.481577 39 H 10.525759 4.311675 4.524649 4.584619 3.532025 40 H 13.939626 4.492689 6.144237 4.648624 6.441875 41 H 13.001247 5.798414 6.596812 6.120343 5.549361 42 H 11.829048 4.890924 3.587055 2.544329 6.824867 43 H 6.630525 5.144577 4.654983 5.374500 5.920461 44 H 11.039441 6.955054 4.764171 5.186305 7.108644 45 H 4.580028 6.837080 5.912284 7.075743 6.696479 46 H 4.596277 5.570205 4.496105 6.015770 3.807120 47 H 2.674027 8.950321 7.709079 9.123523 8.187694 48 H 2.674469 8.045965 6.706573 8.351524 6.071920 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980843 4.814773 0.000000 39 H 3.154008 4.697136 2.411795 0.000000 40 H 4.939460 6.139855 6.048508 4.950083 0.000000 41 H 4.509786 6.277784 4.766569 2.499769 4.298834 42 H 6.393131 7.164723 4.507247 5.345642 4.643439 43 H 6.815849 5.598354 6.650644 8.331597 9.348620 44 H 7.243031 8.325243 3.664402 4.647507 7.102013 45 H 7.999354 6.732964 7.454343 9.302736 11.181034 46 H 5.516898 4.917099 4.383000 6.004413 9.485064 47 H 9.730277 8.526065 8.819298 10.742569 13.283895 48 H 7.835179 7.195815 6.452817 8.072252 11.914015 41 42 43 44 45 41 H 0.000000 42 H 6.217976 0.000000 43 H 10.472935 7.598095 0.000000 44 H 5.773461 4.165658 9.284034 0.000000 45 H 11.648926 9.211099 2.254688 10.087654 0.000000 46 H 8.470156 7.992379 4.791069 7.437487 4.296215 47 H 13.195943 11.108705 4.702320 11.263316 2.453247 48 H 10.512135 10.143963 6.341842 8.983003 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1503926607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000003063 -0.000001924 2 9 0.000000425 -0.000002164 -0.000000231 3 9 -0.000000174 0.000001397 0.000000463 4 8 -0.000000289 0.000001318 0.000000611 5 7 0.000000002 -0.000001129 0.000003288 6 7 0.000000120 -0.000000257 -0.000001520 7 7 0.000000006 0.000000217 0.000003449 8 7 0.000000008 -0.000001256 0.000005273 9 7 -0.000000459 0.000002157 -0.000000800 10 6 -0.000000050 0.000000130 0.000000200 11 6 0.000000025 -0.000000434 -0.000001453 12 6 0.000000251 -0.000001254 0.000001401 13 6 -0.000000117 0.000000426 0.000000255 14 6 -0.000000090 0.000000971 -0.000002644 15 6 0.000000306 -0.000000901 -0.000001608 16 6 -0.000000057 -0.000000634 -0.000000309 17 6 -0.000000339 0.000001860 0.000000704 18 6 0.000000123 -0.000001237 -0.000001684 19 6 0.000000286 -0.000000400 0.000000161 20 6 -0.000000433 0.000002257 0.000000683 21 6 0.000000217 -0.000001440 0.000003651 22 6 0.000000540 -0.000002569 -0.000001838 23 6 -0.000000407 0.000001052 0.000000382 24 6 0.000000185 -0.000000417 -0.000001425 25 6 -0.000000401 0.000000650 0.000005132 26 6 0.000000347 -0.000001290 -0.000001649 27 6 -0.000000222 0.000001073 -0.000001139 28 6 0.000000185 -0.000000659 -0.000001346 29 6 -0.000000465 0.000001714 -0.000000882 30 6 -0.000000248 0.000000907 -0.000001142 31 6 -0.000000042 0.000001652 -0.000000975 32 1 0.000000348 -0.000001201 -0.000001867 33 1 0.000000252 -0.000001393 0.000001357 34 1 0.000000468 -0.000002276 0.000000918 35 1 -0.000000310 0.000001914 -0.000002269 36 1 -0.000000179 0.000001500 -0.000002516 37 1 -0.000000044 0.000000679 -0.000003776 38 1 -0.000000391 0.000001467 0.000001730 39 1 -0.000000543 0.000002791 0.000000823 40 1 0.000000248 -0.000001297 -0.000000227 41 1 -0.000000732 0.000003381 0.000000899 42 1 0.000000544 -0.000002725 0.000003317 43 1 0.000000774 -0.000003577 -0.000002134 44 1 -0.000000359 0.000001146 0.000005829 45 1 0.000000555 -0.000002430 -0.000002134 46 1 -0.000000296 0.000001671 -0.000000735 47 1 0.000000331 -0.000001238 -0.000001798 48 1 -0.000000551 0.000002911 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005829 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000078 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 22 88 DE= -1.05D-11 DEPred=-8.81D-12 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00081 0.00121 0.00266 0.00373 0.00513 Eigenvalues --- 0.00572 0.00989 0.01252 0.01506 0.01539 Eigenvalues --- 0.01819 0.01925 0.01963 0.02075 0.02078 Eigenvalues --- 0.02137 0.02149 0.02172 0.02174 0.02192 Eigenvalues --- 0.02195 0.02208 0.02212 0.02239 0.02246 Eigenvalues --- 0.02256 0.02270 0.02277 0.02305 0.02484 Eigenvalues --- 0.02522 0.02564 0.02939 0.03881 0.04508 Eigenvalues --- 0.04881 0.04981 0.05531 0.05622 0.05700 Eigenvalues --- 0.05900 0.05941 0.06615 0.06765 0.07033 Eigenvalues --- 0.07441 0.08187 0.08664 0.09418 0.12395 Eigenvalues --- 0.14646 0.15340 0.15710 0.15957 0.15978 Eigenvalues --- 0.16002 0.16004 0.16010 0.16014 0.16018 Eigenvalues --- 0.16055 0.16093 0.16159 0.17021 0.17480 Eigenvalues --- 0.17935 0.18825 0.20426 0.22050 0.22295 Eigenvalues --- 0.22738 0.23096 0.23393 0.23912 0.24265 Eigenvalues --- 0.24400 0.24669 0.24877 0.25003 0.25018 Eigenvalues --- 0.25183 0.25803 0.25949 0.26784 0.27635 Eigenvalues --- 0.28321 0.29036 0.29500 0.30471 0.31052 Eigenvalues --- 0.32750 0.33063 0.34255 0.34456 0.34543 Eigenvalues --- 0.34576 0.34632 0.34813 0.35096 0.35334 Eigenvalues --- 0.35405 0.35440 0.35477 0.35512 0.35557 Eigenvalues --- 0.35582 0.35664 0.35787 0.36038 0.36085 Eigenvalues --- 0.36601 0.41195 0.42166 0.42453 0.42909 Eigenvalues --- 0.42980 0.44723 0.45448 0.45659 0.46508 Eigenvalues --- 0.46794 0.47267 0.47622 0.47685 0.47910 Eigenvalues --- 0.49052 0.49396 0.49736 0.50699 0.52974 Eigenvalues --- 0.53532 0.54707 0.56374 0.57468 0.62106 Eigenvalues --- 0.64226 0.67346 1.26153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-9.55931524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27489 0.72511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.813576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702352 2.570466 2 9 0 -3.564995 -1.114166 1.737630 3 9 0 -6.999101 -1.095557 -1.435137 4 8 0 -0.862145 0.280402 -1.255503 5 7 0 -2.126940 2.034444 0.725071 6 7 0 1.548477 -1.023543 0.234884 7 7 0 -1.823586 2.734429 -0.388047 8 7 0 -3.505489 3.733560 0.729319 9 7 0 8.645247 0.941895 -1.674417 10 6 0 -1.552604 -0.212122 -0.136558 11 6 0 -0.885706 -1.564384 0.263640 12 6 0 -1.427505 0.802196 1.023166 13 6 0 -3.028602 -0.454412 -0.474304 14 6 0 -0.803195 -2.516053 -0.930990 15 6 0 0.477799 -1.384754 0.873808 16 6 0 -3.962325 -0.889767 0.466353 17 6 0 -3.505771 -0.248701 -1.770253 18 6 0 2.649113 -0.969166 1.059425 19 6 0 -5.297605 -1.112376 0.175631 20 6 0 -4.837416 -0.458853 -2.113366 21 6 0 -3.131500 2.640545 1.374633 22 6 0 2.401408 -1.305551 2.367207 23 6 0 -5.712470 -0.887611 -1.128189 24 6 0 3.944250 -0.567407 0.492922 25 6 0 -2.680128 3.741450 -0.342080 26 6 0 5.121810 -0.587514 1.254832 27 6 0 4.012589 -0.151034 -0.844321 28 6 0 6.331136 -0.200187 0.703339 29 6 0 5.217095 0.237940 -1.407362 30 6 0 6.385644 0.216280 -0.634567 31 6 0 7.631332 0.616231 -1.208074 32 1 0 -1.529127 -2.009812 1.028752 33 1 0 -0.369362 1.031718 1.173153 34 1 0 -1.842802 0.403441 1.948681 35 1 0 -0.146164 -2.103356 -1.697948 36 1 0 -1.793763 -2.677188 -1.363972 37 1 0 -0.405030 -3.482878 -0.612483 38 1 0 -1.058665 1.234918 -1.317609 39 1 0 -2.798059 0.078634 -2.523535 40 1 0 -5.985817 -1.448912 0.941737 41 1 0 -5.195627 -0.296160 -3.123571 42 1 0 -3.545589 2.261309 2.298606 43 1 0 3.084231 -1.338188 3.204184 44 1 0 -2.700286 4.504340 -1.108296 45 1 0 5.100815 -0.914039 2.289270 46 1 0 3.102718 -0.136445 -1.433689 47 1 0 7.236261 -0.220322 1.300813 48 1 0 5.259441 0.559893 -2.442477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600771 4.267208 6.291880 0.000000 5 N 5.063955 3.606525 6.180725 2.932412 0.000000 6 N 2.560063 5.330484 8.709492 3.119716 4.806274 7 N 5.921076 4.728921 6.523124 2.774725 1.349457 8 N 7.144564 4.951836 6.341180 4.780281 2.188015 9 N 9.346242 12.843655 15.778279 9.539579 11.090141 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661518 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088320 6.376615 2.815839 5.020146 15 C 1.747397 4.142897 7.830638 3.016979 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252690 9.966286 4.387397 5.651916 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133425 4.649724 21 C 5.945902 3.797043 6.067257 4.199745 1.341055 22 C 1.710911 6.002580 10.142558 5.127383 5.861580 23 C 7.490146 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631317 11.124445 5.184323 6.609302 25 C 7.062647 5.355855 6.576088 4.014755 2.087750 26 C 4.699993 8.716137 12.426203 6.546968 7.726558 27 C 4.971360 8.063118 11.067904 4.911032 6.703217 28 C 6.074220 9.991923 13.530336 7.470698 8.748320 29 C 6.288586 9.425724 12.288793 6.081285 7.855543 30 C 6.761532 10.315649 13.472684 7.274621 8.810132 31 C 8.186046 11.705946 14.731983 8.500246 10.048495 32 H 2.768400 2.334405 6.068543 3.302691 4.099465 33 H 3.267983 3.890440 7.435181 2.589533 2.072515 34 H 3.397287 2.305129 6.347018 3.353151 2.058671 35 H 4.379791 4.946726 6.931628 2.527981 5.188052 36 H 4.785273 3.898748 5.440787 3.102744 5.164744 37 H 3.825522 4.595564 7.061008 3.845089 5.932526 38 H 5.197550 4.597214 6.382296 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323011 3.850849 40 H 6.934184 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446155 42 H 5.850916 3.421827 6.093942 4.874070 2.130738 43 H 2.446362 6.812722 11.102061 6.171105 6.684082 44 H 7.997379 6.357250 7.067212 4.608913 3.128953 45 H 4.430974 8.685656 12.661442 7.039105 7.961201 46 H 4.901271 7.447925 10.147248 3.990695 6.059895 47 H 6.773856 10.846976 14.522293 8.507036 9.648056 48 H 7.112381 9.906888 12.410765 6.241862 8.171064 6 7 8 9 10 6 N 0.000000 7 N 5.087358 0.000000 8 N 6.958238 2.252903 0.000000 9 N 7.607399 10.698803 12.696919 0.000000 10 C 3.226930 2.969654 4.486860 10.377521 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579272 2.425268 3.605171 10.428653 1.545785 13 C 4.666531 3.410017 4.383519 11.818151 1.533410 14 C 3.019472 5.376202 7.008330 10.088763 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517283 4.294066 4.653279 12.918543 2.574774 17 C 5.492393 3.693143 4.701730 12.209584 2.546597 18 C 1.376308 5.984717 7.752660 6.861463 4.433725 19 C 6.846915 5.213871 5.196282 14.214283 3.864318 20 C 6.827356 4.717727 5.237482 13.562337 3.841697 21 C 6.052005 2.196928 1.323246 12.283073 3.593650 22 C 2.313833 6.462464 7.935160 7.769895 4.806104 23 C 7.389033 5.365669 5.447598 14.484112 4.329446 24 C 2.452421 6.704189 8.605394 5.392099 5.544175 25 C 6.396808 1.322826 1.352472 11.742094 4.116343 26 C 3.741540 7.872286 9.663237 4.830548 6.828228 27 C 2.828038 6.526486 8.607434 4.831675 5.610350 28 C 4.875571 8.735135 10.594067 3.509015 7.928362 29 C 4.212727 7.539406 9.636817 3.509857 6.902631 30 C 5.068657 8.590303 10.586121 2.591064 7.965382 31 C 6.463134 9.723923 11.726040 1.162565 9.283264 32 H 3.327853 4.960025 6.081282 10.933325 2.142472 33 H 2.963538 2.729714 4.163200 9.454094 2.159292 34 H 4.058837 3.300632 3.916767 11.109273 2.193480 35 H 2.788126 5.285239 7.158651 9.303925 2.827150 36 H 4.057271 5.498993 6.957698 11.052921 2.764282 37 H 3.253083 6.381033 7.968078 10.129849 3.498754 38 H 3.782602 1.922946 4.052169 9.714890 1.932041 39 H 5.264603 3.544455 4.943684 11.507192 2.708017 40 H 7.579326 6.049202 5.749362 15.054178 4.727129 41 H 7.569098 5.295113 5.825802 13.971493 4.711786 42 H 6.403024 3.226026 2.152159 12.889618 4.002484 43 H 3.357720 7.319632 8.675944 7.741087 5.824845 44 H 7.100255 2.102367 2.149252 11.905152 4.950400 45 H 4.105070 8.272042 9.904651 5.631900 7.116552 46 H 2.446781 5.796874 7.957635 5.651584 4.833249 47 H 5.842281 9.677997 11.460584 3.491130 8.905630 48 H 4.842188 7.688859 9.846647 3.492782 7.233065 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444981 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836801 5.823825 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894826 2.531137 3.606648 6.109615 5.429631 22 C 3.911152 4.572704 6.187376 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176070 6.524920 24 C 4.937105 5.568907 7.040522 5.325690 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166603 6.699141 8.332877 6.603239 4.727326 27 C 5.217128 5.830161 7.057429 5.365873 4.119317 28 C 7.357797 7.829660 9.436957 7.676780 5.974430 29 C 6.579119 7.097645 8.327152 6.637417 5.504343 30 C 7.539898 8.008537 9.439466 7.696292 6.304057 31 C 8.914088 9.331427 10.738662 9.001623 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230453 3.120606 35 H 2.164542 4.181929 3.539034 1.090978 2.742198 36 H 2.170719 4.235409 2.693895 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745092 39 H 3.758317 3.870536 2.129939 3.639791 4.941122 40 H 5.146288 5.084519 3.426270 5.612973 6.464292 41 H 5.626456 5.709689 3.426319 5.387838 7.025086 42 H 5.084485 2.870895 3.915539 6.385468 5.613508 43 H 4.945540 5.449207 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353311 6.867856 8.598605 6.913310 4.857714 46 H 4.563711 5.238330 6.214064 4.601238 3.711201 47 H 8.297504 8.728315 10.419848 8.653564 6.871320 48 H 7.042617 7.535558 8.578704 6.964308 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638460 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738763 4.286972 6.822379 4.496002 4.968154 22 C 6.654564 7.289051 1.372883 8.007192 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913188 7.792710 1.469597 9.263344 9.160905 25 C 4.872963 4.317715 7.249479 5.538848 5.043202 26 C 9.123298 9.148830 2.509596 10.488297 10.514157 27 C 8.115592 7.575791 2.480454 9.415104 8.945826 28 C 10.319255 10.143261 3.778282 11.676394 11.521167 29 C 9.436328 8.743963 3.759877 10.718588 10.103324 30 C 10.464980 9.967249 4.270427 11.786435 11.340181 31 C 11.810360 11.184775 5.698906 13.117169 12.547710 32 H 2.737013 3.852669 4.305993 3.966690 4.819040 33 H 4.135342 4.487780 3.623212 5.466239 5.743389 34 H 2.891723 4.125678 4.780390 4.168581 5.119715 35 H 4.551931 3.838219 4.086939 5.570429 4.988467 36 H 3.353747 2.998930 5.341286 4.134721 3.840107 37 H 4.532379 4.627626 4.294393 5.493423 5.571663 38 H 4.015974 2.897298 4.925028 5.070322 4.216758 39 H 3.351529 1.084177 6.603573 3.866747 2.148513 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668801 4.780936 7.095483 4.354117 5.341685 43 H 7.573028 8.328273 2.219346 8.915060 9.581339 44 H 5.759224 4.866045 7.954518 6.319971 5.496433 45 H 9.244681 9.539167 2.743428 10.612914 10.879285 46 H 7.354759 6.618005 2.667357 8.608587 7.975690 47 H 11.249569 11.172443 4.654134 12.615847 12.549390 48 H 9.777718 8.828060 4.627650 11.004644 10.153457 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037203 8.844631 0.000000 24 C 7.818862 2.537353 9.797080 0.000000 25 C 2.088739 7.657315 5.589389 7.946437 0.000000 26 C 8.862948 3.025482 11.097319 1.402697 9.064232 27 C 7.984652 3.773954 9.757043 1.402233 7.758617 28 C 9.902620 4.408293 12.201455 2.424119 9.891021 29 C 9.122008 4.955586 10.990914 2.424830 8.704915 30 C 10.024468 5.215434 12.158396 2.801036 9.731423 31 C 11.251967 6.620270 13.428513 4.229534 10.809401 32 H 4.930827 4.211479 4.838604 5.685552 6.023371 33 H 3.202862 3.816511 6.126076 4.650501 3.870171 34 H 2.644789 4.594468 5.109626 6.045804 4.134127 35 H 6.391993 4.863343 5.725943 4.887795 6.513149 36 H 6.129256 5.779494 4.314446 6.389368 6.559636 37 H 6.991322 4.636313 5.930454 5.351460 7.578925 38 H 3.677036 5.657205 5.118487 5.617433 3.140621 39 H 4.676568 7.271161 3.372597 7.414520 4.264842 40 H 5.005815 8.508706 2.162030 9.979214 6.286146 41 H 5.754884 9.427749 2.144408 9.833105 5.510601 42 H 1.081211 6.934982 5.133614 8.207303 3.148502 43 H 7.603479 1.080668 9.816029 2.946978 8.462066 44 H 3.134424 8.477101 6.176308 8.510956 1.081432 45 H 9.013470 2.728764 11.340497 2.164408 9.441434 46 H 7.379960 4.038001 8.852407 2.146097 7.047765 47 H 10.755486 5.068601 13.191473 3.407417 10.804144 48 H 9.450255 5.897567 11.144750 3.408387 8.807425 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072446 7.516552 8.388427 33 H 5.725518 4.966950 6.828981 6.204647 7.040091 34 H 7.068893 6.511060 8.290266 7.818731 8.626443 35 H 6.226415 4.672843 7.165449 5.859237 7.012560 36 H 7.684402 6.353362 8.742042 7.592890 8.706715 37 H 6.512754 5.538076 7.608113 6.788565 7.732884 38 H 6.938082 5.278492 7.794416 6.355091 7.544660 39 H 8.800235 7.018363 9.686726 8.094066 9.376968 40 H 11.145377 10.239268 12.382386 11.570176 12.582156 41 H 11.211816 9.487216 12.145811 10.566713 11.856794 42 H 9.183086 8.533665 10.303084 9.726914 10.555332 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627905 8.173425 10.343171 8.998696 10.058131 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357868 3.258345 0.000000 34 H 9.988473 2.601625 1.779663 0.000000 35 H 8.253822 3.058795 4.256962 4.739252 0.000000 36 H 9.985155 2.498109 4.714012 4.523975 1.776346 37 H 9.041047 2.475312 4.855033 4.871368 1.774353 38 H 8.712681 4.031751 2.592359 3.460473 3.481579 39 H 10.525760 4.311674 4.524649 4.584619 3.532027 40 H 13.939629 4.492690 6.144238 4.648626 6.441877 41 H 13.001248 5.798414 6.596813 6.120344 5.549363 42 H 11.829059 4.890923 3.587055 2.544328 6.824869 43 H 6.630528 5.144576 4.654981 5.374497 5.920459 44 H 11.039460 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837087 5.912235 7.075703 6.696505 46 H 4.596278 5.570198 4.496172 6.015818 3.807073 47 H 2.674027 8.950325 7.709046 9.123497 8.187710 48 H 2.674470 8.045960 6.706625 8.351563 6.071885 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154005 4.697135 2.411793 0.000000 40 H 4.939461 6.139854 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766566 2.499769 4.298833 42 H 6.393131 7.164722 4.507248 5.345645 4.643441 43 H 6.815849 5.598355 6.650645 8.331596 9.348620 44 H 7.243031 8.325244 3.664403 4.647509 7.102011 45 H 7.999380 6.733010 7.454314 9.302726 11.181027 46 H 5.516861 4.917040 4.383060 6.004431 9.485077 47 H 9.730293 8.526095 8.819278 10.742560 13.283890 48 H 7.835149 7.195770 6.452864 8.072266 11.914027 41 42 43 44 45 41 H 0.000000 42 H 6.217980 0.000000 43 H 10.472935 7.598090 0.000000 44 H 5.773462 4.165658 9.284033 0.000000 45 H 11.648920 9.211039 2.254680 10.087590 0.000000 46 H 8.470167 7.992449 4.791074 7.437582 4.296215 47 H 13.195938 11.108662 4.702318 11.263268 2.453246 48 H 10.512144 10.144025 6.341848 8.983093 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501012077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3030 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002941 -0.000002026 2 9 0.000000430 -0.000002124 -0.000000369 3 9 -0.000000274 0.000001391 0.000000444 4 8 -0.000000295 0.000001384 0.000000592 5 7 0.000000221 -0.000000892 0.000002725 6 7 0.000000116 -0.000000263 -0.000001399 7 7 -0.000000254 0.000000398 0.000003720 8 7 -0.000000018 -0.000000848 0.000005093 9 7 -0.000000399 0.000002169 -0.000000796 10 6 0.000000018 0.000000104 0.000000253 11 6 0.000000147 -0.000000366 -0.000001478 12 6 0.000000197 -0.000001220 0.000001351 13 6 -0.000000050 0.000000428 0.000000242 14 6 -0.000000129 0.000001015 -0.000002594 15 6 0.000000188 -0.000000997 -0.000001586 16 6 0.000000145 -0.000000710 0.000000087 17 6 -0.000000452 0.000001894 0.000000532 18 6 0.000000350 -0.000001138 -0.000001596 19 6 0.000000005 -0.000000398 -0.000000019 20 6 -0.000000468 0.000002227 0.000000702 21 6 0.000000219 -0.000001758 0.000003897 22 6 0.000000594 -0.000002623 -0.000001988 23 6 -0.000000200 0.000001090 0.000000368 24 6 0.000000107 -0.000000464 -0.000001452 25 6 -0.000000092 0.000000146 0.000004995 26 6 0.000000244 -0.000001299 -0.000001773 27 6 -0.000000188 0.000001057 -0.000000913 28 6 0.000000165 -0.000000655 -0.000001501 29 6 -0.000000401 0.000001762 -0.000000843 30 6 -0.000000175 0.000000900 -0.000001094 31 6 -0.000000226 0.000001628 -0.000000963 32 1 0.000000296 -0.000001253 -0.000001848 33 1 0.000000218 -0.000001383 0.000001362 34 1 0.000000426 -0.000002316 0.000000987 35 1 -0.000000316 0.000001912 -0.000002275 36 1 -0.000000230 0.000001475 -0.000002554 37 1 -0.000000025 0.000000662 -0.000003790 38 1 -0.000000334 0.000001449 0.000001755 39 1 -0.000000568 0.000002769 0.000000836 40 1 0.000000273 -0.000001295 -0.000000183 41 1 -0.000000691 0.000003375 0.000000955 42 1 0.000000415 -0.000002779 0.000003550 43 1 0.000000770 -0.000003588 -0.000002135 44 1 -0.000000409 0.000001161 0.000005868 45 1 0.000000566 -0.000002488 -0.000002109 46 1 -0.000000304 0.000001734 -0.000000767 47 1 0.000000323 -0.000001289 -0.000001802 48 1 -0.000000562 0.000002956 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005868 RMS 0.000001599 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 0.000000028 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 21 22 89 DE= 1.36D-12 DEPred=-3.81D-11 R=-3.58D-02 Trust test=-3.58D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00233 0.00290 0.00360 0.00513 Eigenvalues --- 0.00569 0.00994 0.01242 0.01499 0.01544 Eigenvalues --- 0.01819 0.01930 0.01968 0.02076 0.02079 Eigenvalues --- 0.02137 0.02147 0.02166 0.02177 0.02194 Eigenvalues --- 0.02196 0.02209 0.02212 0.02239 0.02250 Eigenvalues --- 0.02262 0.02272 0.02277 0.02306 0.02482 Eigenvalues --- 0.02522 0.02563 0.02937 0.03903 0.04333 Eigenvalues --- 0.04886 0.04968 0.05519 0.05615 0.05692 Eigenvalues --- 0.05921 0.05953 0.06584 0.06760 0.07042 Eigenvalues --- 0.07270 0.08265 0.08596 0.09456 0.12322 Eigenvalues --- 0.14215 0.15090 0.15890 0.15974 0.15985 Eigenvalues --- 0.16003 0.16005 0.16011 0.16013 0.16024 Eigenvalues --- 0.16063 0.16087 0.16174 0.17080 0.17437 Eigenvalues --- 0.17982 0.18888 0.20619 0.21963 0.22305 Eigenvalues --- 0.22694 0.22847 0.23439 0.23940 0.24172 Eigenvalues --- 0.24274 0.24662 0.24919 0.25007 0.25038 Eigenvalues --- 0.25223 0.25817 0.25926 0.26787 0.27495 Eigenvalues --- 0.28330 0.28806 0.29581 0.30207 0.31384 Eigenvalues --- 0.32939 0.32966 0.33813 0.34453 0.34503 Eigenvalues --- 0.34567 0.34658 0.34838 0.35107 0.35400 Eigenvalues --- 0.35418 0.35459 0.35479 0.35502 0.35560 Eigenvalues --- 0.35611 0.35673 0.35761 0.36052 0.36146 Eigenvalues --- 0.36387 0.41262 0.42145 0.42475 0.42828 Eigenvalues --- 0.42994 0.44169 0.45335 0.45668 0.46466 Eigenvalues --- 0.46780 0.47312 0.47628 0.47682 0.48058 Eigenvalues --- 0.49013 0.49381 0.49677 0.50407 0.52978 Eigenvalues --- 0.53559 0.54380 0.56495 0.57493 0.62157 Eigenvalues --- 0.64622 0.67325 1.26529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.21641928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70073 0.29927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D98 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 0.00000 0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 0.00000 -0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 -0.00000 0.00000 0.01068 D103 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 -0.00000 0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 -0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 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 0.000012 0.000004 NO Predicted change in Energy=-3.677743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702331 2.570474 2 9 0 -3.564999 -1.114170 1.737627 3 9 0 -6.999095 -1.095567 -1.435150 4 8 0 -0.862144 0.280410 -1.255496 5 7 0 -2.126950 2.034446 0.725076 6 7 0 1.548480 -1.023541 0.234886 7 7 0 -1.823592 2.734434 -0.388040 8 7 0 -3.505508 3.733555 0.729318 9 7 0 8.645253 0.941872 -1.674429 10 6 0 -1.552604 -0.212118 -0.136553 11 6 0 -0.885704 -1.564378 0.263646 12 6 0 -1.427512 0.802200 1.023172 13 6 0 -3.028600 -0.454411 -0.474304 14 6 0 -0.803191 -2.516048 -0.930984 15 6 0 0.477801 -1.384745 0.873813 16 6 0 -3.962325 -0.889771 0.466350 17 6 0 -3.505766 -0.248700 -1.770254 18 6 0 2.649116 -0.969159 1.059427 19 6 0 -5.297604 -1.112383 0.175623 20 6 0 -4.837410 -0.458855 -2.113371 21 6 0 -3.131517 2.640541 1.374632 22 6 0 2.401410 -1.305534 2.367211 23 6 0 -5.712466 -0.887617 -1.128198 24 6 0 3.944253 -0.567406 0.492921 25 6 0 -2.680140 3.741451 -0.342076 26 6 0 5.121817 -0.587527 1.254826 27 6 0 4.012589 -0.151026 -0.844320 28 6 0 6.331143 -0.200206 0.703330 29 6 0 5.217096 0.237943 -1.407363 30 6 0 6.385648 0.216269 -0.634573 31 6 0 7.631337 0.616213 -1.208083 32 1 0 -1.529124 -2.009807 1.028757 33 1 0 -0.369370 1.031725 1.173163 34 1 0 -1.842811 0.403443 1.948685 35 1 0 -0.146163 -2.103349 -1.697943 36 1 0 -1.793759 -2.677186 -1.363965 37 1 0 -0.405023 -3.482871 -0.612477 38 1 0 -1.058665 1.234925 -1.317601 39 1 0 -2.798053 0.078638 -2.523534 40 1 0 -5.985817 -1.448922 0.941727 41 1 0 -5.195618 -0.296161 -3.123577 42 1 0 -3.545610 2.261301 2.298602 43 1 0 3.084233 -1.338165 3.204189 44 1 0 -2.700297 4.504342 -1.108291 45 1 0 5.100823 -0.914061 2.289261 46 1 0 3.102716 -0.136426 -1.433684 47 1 0 7.236270 -0.220353 1.300801 48 1 0 5.259441 0.559902 -2.442476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063949 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330489 8.709491 3.119716 4.806282 7 N 5.921068 4.728923 6.523126 2.774725 1.349457 8 N 7.144558 4.951834 6.341174 4.780280 2.188015 9 N 9.346242 12.843664 15.778277 9.539582 11.090162 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090943 6.362329 2.389893 3.834729 12 C 3.661512 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088316 6.376611 2.815840 5.020146 15 C 1.747397 4.142900 7.830639 3.016976 4.300897 16 C 5.223973 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252696 9.966286 4.387394 5.651923 19 C 6.530858 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945897 3.797041 6.067251 4.199743 1.341055 22 C 1.710911 6.002586 10.142561 5.127378 5.861580 23 C 7.490148 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631324 11.124445 5.184322 6.609314 25 C 7.062639 5.355856 6.576087 4.014754 2.087749 26 C 4.699993 8.716147 12.426205 6.546969 7.726577 27 C 4.971360 8.063122 11.067901 4.911031 6.703226 28 C 6.074220 9.991933 13.530337 7.470700 8.748342 29 C 6.288586 9.425729 12.288789 6.081285 7.855554 30 C 6.761531 10.315657 13.472683 7.274623 8.810150 31 C 8.186046 11.705955 14.731982 8.500248 10.048515 32 H 2.768402 2.334406 6.068546 3.302691 4.099464 33 H 3.267973 3.890441 7.435181 2.589533 2.072515 34 H 3.397283 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946722 6.931621 2.527982 5.188052 36 H 4.785275 3.898742 5.440782 3.102748 5.164744 37 H 3.825528 4.595562 7.061006 3.845090 5.932526 38 H 5.197543 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323010 3.850847 40 H 6.934189 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446153 42 H 5.850914 3.421823 6.093933 4.874068 2.130738 43 H 2.446363 6.812728 11.102064 6.171098 6.684080 44 H 7.997371 6.357251 7.067211 4.608913 3.128953 45 H 4.430974 8.685667 12.661445 7.039107 7.961223 46 H 4.901271 7.447927 10.147243 3.990691 6.059896 47 H 6.773856 10.846988 14.522295 8.507039 9.648081 48 H 7.112381 9.906892 12.410761 6.241861 8.171073 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958248 2.252903 0.000000 9 N 7.607399 10.698822 12.696948 0.000000 10 C 3.226933 2.969654 4.486858 10.377526 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579281 2.425268 3.605171 10.428670 1.545785 13 C 4.666532 3.410018 4.383515 11.818154 1.533410 14 C 3.019468 5.376204 7.008327 10.088757 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653276 12.918548 2.574774 17 C 5.492392 3.693144 4.701724 12.209583 2.546597 18 C 1.376308 5.984720 7.752669 6.861463 4.433727 19 C 6.846917 5.213873 5.196277 14.214286 3.864318 20 C 6.827354 4.717729 5.237475 13.562334 3.841697 21 C 6.052015 2.196928 1.323246 12.283100 3.593648 22 C 2.313833 6.462460 7.935162 7.769895 4.806103 23 C 7.389033 5.365671 5.447592 14.484112 4.329446 24 C 2.452421 6.704199 8.605410 5.392099 5.544178 25 C 6.396816 1.322826 1.352472 11.742118 4.116343 26 C 3.741540 7.872302 9.663262 4.830549 6.828233 27 C 2.828039 6.526491 8.607444 4.831675 5.610352 28 C 4.875570 8.735154 10.594095 3.509015 7.928368 29 C 4.212727 7.539415 9.636832 3.509858 6.902634 30 C 5.068657 8.590318 10.586145 2.591064 7.965387 31 C 6.463134 9.723940 11.726067 1.162565 9.283269 32 H 3.327852 4.960025 6.081280 10.933324 2.142473 33 H 2.963550 2.729713 4.163201 9.454114 2.159293 34 H 4.058847 3.300632 3.916767 11.109291 2.193480 35 H 2.788123 5.285240 7.158648 9.303919 2.827149 36 H 4.057269 5.498996 6.957695 11.052916 2.764282 37 H 3.253076 6.381035 7.968076 10.129837 3.498754 38 H 3.782604 1.922947 4.052168 9.714898 1.932041 39 H 5.264601 3.544455 4.943678 11.507189 2.708017 40 H 7.579328 6.049204 5.749358 15.054182 4.727129 41 H 7.569096 5.295114 5.825795 13.971488 4.711786 42 H 6.403035 3.226026 2.152159 12.889648 4.002481 43 H 3.357720 7.319625 8.675944 7.741087 5.824843 44 H 7.100261 2.102367 2.149252 11.905176 4.950400 45 H 4.105068 8.272060 9.904680 5.631901 7.116558 46 H 2.446783 5.796872 7.957635 5.651584 4.833248 47 H 5.842281 9.678019 11.460619 3.491130 8.905637 48 H 4.842189 7.688866 9.846658 3.492782 7.233067 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486173 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568918 7.040524 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166602 6.699157 8.332881 6.603232 4.727325 27 C 5.217129 5.830169 7.057429 5.365872 4.119317 28 C 7.357797 7.829677 9.436961 7.676772 5.974430 29 C 6.579119 7.097655 8.327152 6.637414 5.504344 30 C 7.539898 8.008552 9.439469 7.696286 6.304057 31 C 8.914087 9.331443 10.738665 9.001617 7.714350 32 H 1.094437 2.813848 2.631896 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539030 1.090978 2.742198 36 H 2.170719 4.235408 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728672 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464294 41 H 5.626457 5.709689 3.426319 5.387836 7.025086 42 H 5.084483 2.870895 3.915533 6.385464 5.613512 43 H 4.945540 5.449205 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353309 6.867874 8.598610 6.913300 4.857712 46 H 4.563712 5.238332 6.214062 4.601241 3.711202 47 H 8.297503 8.728334 10.419853 8.653555 6.871320 48 H 7.042618 7.535566 8.578704 6.964308 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286966 6.822390 4.495997 4.968148 22 C 6.654567 7.289050 1.372883 8.007196 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792709 1.469597 9.263347 9.160903 25 C 4.872962 4.317713 7.249484 5.538847 5.043200 26 C 9.123304 9.148830 2.509596 10.488302 10.514157 27 C 8.115594 7.575788 2.480454 9.415104 8.945822 28 C 10.319261 10.143261 3.778282 11.676399 11.521167 29 C 9.436330 8.743960 3.759877 10.718589 10.103320 30 C 10.464985 9.967248 4.270427 11.786438 11.340179 31 C 11.810365 11.184774 5.698906 13.117172 12.547708 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623221 5.466240 5.743389 34 H 2.891723 4.125678 4.780400 4.168582 5.119715 35 H 4.551926 3.838214 4.086937 5.570423 4.988461 36 H 3.353742 2.998931 5.341285 4.134715 3.840106 37 H 4.532377 4.627626 4.294389 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668795 4.780929 7.095496 4.354109 5.341676 43 H 7.573031 8.328271 2.219346 8.915065 9.581339 44 H 5.759224 4.866043 7.954523 6.319971 5.496432 45 H 9.244688 9.539169 2.743428 10.612920 10.879286 46 H 7.354758 6.618000 2.667358 8.608585 7.975684 47 H 11.249576 11.172445 4.654133 12.615853 12.549391 48 H 9.777719 8.828056 4.627650 11.004643 10.153451 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037197 8.844633 0.000000 24 C 7.818878 2.537353 9.797080 0.000000 25 C 2.088739 7.657313 5.589387 7.946449 0.000000 26 C 8.862973 3.025483 11.097321 1.402697 9.064252 27 C 7.984663 3.773953 9.757041 1.402233 7.758624 28 C 9.902647 4.408293 12.201457 2.424119 9.891044 29 C 9.122024 4.955585 10.990912 2.424830 8.704926 30 C 10.024491 5.215433 12.158396 2.801036 9.731443 31 C 11.251993 6.620270 13.428513 4.229534 10.809423 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202863 3.816511 6.126076 4.650515 3.870171 34 H 2.644789 4.594472 5.109626 6.045817 4.134127 35 H 6.391991 4.863344 5.725936 4.887791 6.513148 36 H 6.129252 5.779494 4.314441 6.389365 6.559636 37 H 6.991319 4.636314 5.930453 5.351452 7.578925 38 H 3.677035 5.657199 5.118488 5.617435 3.140621 39 H 4.676563 7.271158 3.372597 7.414517 4.264839 40 H 5.005811 8.508711 2.162030 9.979218 6.286145 41 H 5.754878 9.427748 2.144408 9.833101 5.510598 42 H 1.081211 6.934989 5.133606 8.207321 3.148502 43 H 7.603481 1.080668 9.816032 2.946977 8.462061 44 H 3.134424 8.477098 6.176308 8.510966 1.081432 45 H 9.013499 2.728765 11.340500 2.164408 9.441457 46 H 7.379962 4.038000 8.852403 2.146097 7.047763 47 H 10.755518 5.068601 13.191476 3.407417 10.804172 48 H 9.450267 5.897566 11.144746 3.408387 8.807433 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725537 4.966961 6.829002 6.204660 7.040110 34 H 7.068910 6.511069 8.290285 7.818743 8.626459 35 H 6.226409 4.672842 7.165442 5.859235 7.012555 36 H 7.684395 6.353361 8.742035 7.592888 8.706710 37 H 6.512740 5.538072 7.608099 6.788558 7.732874 38 H 6.938088 5.278492 7.794423 6.355094 7.544666 39 H 8.800233 7.018358 9.686724 8.094061 9.376965 40 H 11.145383 10.239269 12.382392 11.570178 12.582160 41 H 11.211814 9.487211 12.145808 10.566706 11.856789 42 H 9.183114 8.533678 10.303114 9.726931 10.555357 43 H 2.918085 4.319904 4.253430 5.319740 5.296386 44 H 9.627924 8.173431 10.343194 8.998706 10.058150 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357888 3.258344 0.000000 34 H 9.988490 2.601623 1.779663 0.000000 35 H 8.253816 3.058795 4.256966 4.739253 0.000000 36 H 9.985150 2.498108 4.714013 4.523973 1.776346 37 H 9.041035 2.475312 4.855035 4.871368 1.774353 38 H 8.712688 4.031751 2.592359 3.460473 3.481579 39 H 10.525757 4.311677 4.524648 4.584619 3.532024 40 H 13.939633 4.492692 6.144238 4.648626 6.441871 41 H 13.001243 5.798417 6.596812 6.120344 5.549357 42 H 11.829087 4.890919 3.587057 2.544328 6.824866 43 H 6.630527 5.144577 4.654978 5.374499 5.920461 44 H 11.039482 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837085 5.912256 7.075723 6.696496 46 H 4.596278 5.570199 4.496177 6.015822 3.807076 47 H 2.674027 8.950324 7.709069 9.123518 8.187701 48 H 2.674470 8.045961 6.706636 8.351572 6.071885 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154009 4.697136 2.411792 0.000000 40 H 4.939453 6.139851 6.048506 4.950083 0.000000 41 H 4.509785 6.277782 4.766566 2.499769 4.298833 42 H 6.393124 7.164719 4.507246 5.345639 4.643434 43 H 6.815850 5.598358 6.650638 8.331592 9.348626 44 H 7.243033 8.325244 3.664403 4.647507 7.102012 45 H 7.999371 6.732994 7.454320 9.302725 11.181034 46 H 5.516864 4.917043 4.383056 6.004423 9.485076 47 H 9.730284 8.526078 8.819287 10.742559 13.283897 48 H 7.835149 7.195767 6.452865 8.072260 11.914027 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598096 0.000000 44 H 5.773460 4.165658 9.284027 0.000000 45 H 11.648919 9.211071 2.254682 10.087612 0.000000 46 H 8.470160 7.992453 4.791073 7.437578 4.296215 47 H 13.195936 11.108698 4.702319 11.263296 2.453247 48 H 10.512136 10.144038 6.341846 8.983099 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499174259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2048 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2541 2086. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002937 -0.000002057 2 9 0.000000441 -0.000002119 -0.000000380 3 9 -0.000000299 0.000001389 0.000000442 4 8 -0.000000293 0.000001380 0.000000604 5 7 0.000000077 -0.000000926 0.000002932 6 7 0.000000097 -0.000000227 -0.000001447 7 7 -0.000000172 0.000000353 0.000003610 8 7 0.000000071 -0.000000969 0.000005164 9 7 -0.000000364 0.000002186 -0.000000805 10 6 -0.000000013 0.000000050 0.000000219 11 6 0.000000097 -0.000000317 -0.000001481 12 6 0.000000201 -0.000001245 0.000001342 13 6 -0.000000108 0.000000422 0.000000253 14 6 -0.000000123 0.000001009 -0.000002594 15 6 0.000000232 -0.000001034 -0.000001550 16 6 0.000000131 -0.000000689 0.000000001 17 6 -0.000000379 0.000001881 0.000000633 18 6 0.000000243 -0.000001146 -0.000001598 19 6 0.000000099 -0.000000393 0.000000051 20 6 -0.000000473 0.000002234 0.000000673 21 6 0.000000243 -0.000001697 0.000003836 22 6 0.000000589 -0.000002673 -0.000001916 23 6 -0.000000227 0.000001088 0.000000370 24 6 0.000000137 -0.000000457 -0.000001453 25 6 -0.000000218 0.000000285 0.000004990 26 6 0.000000360 -0.000001283 -0.000001734 27 6 -0.000000153 0.000001087 -0.000001025 28 6 0.000000188 -0.000000571 -0.000001691 29 6 -0.000000201 0.000001749 -0.000000759 30 6 -0.000000084 0.000000932 -0.000001132 31 6 -0.000000546 0.000001520 -0.000000825 32 1 0.000000302 -0.000001246 -0.000001851 33 1 0.000000231 -0.000001370 0.000001364 34 1 0.000000435 -0.000002313 0.000000974 35 1 -0.000000317 0.000001912 -0.000002269 36 1 -0.000000223 0.000001478 -0.000002553 37 1 -0.000000026 0.000000662 -0.000003785 38 1 -0.000000326 0.000001461 0.000001750 39 1 -0.000000575 0.000002760 0.000000824 40 1 0.000000257 -0.000001292 -0.000000197 41 1 -0.000000700 0.000003377 0.000000938 42 1 0.000000458 -0.000002759 0.000003489 43 1 0.000000779 -0.000003585 -0.000002127 44 1 -0.000000393 0.000001151 0.000005857 45 1 0.000000543 -0.000002472 -0.000002089 46 1 -0.000000330 0.000001702 -0.000000766 47 1 0.000000273 -0.000001267 -0.000001798 48 1 -0.000000584 0.000002920 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005857 RMS 0.000001598 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 0.000000025 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 21 22 90 DE= 1.82D-12 DEPred=-3.68D-12 R=-4.95D-01 Trust test=-4.95D-01 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00071 0.00188 0.00248 0.00363 0.00516 Eigenvalues --- 0.00566 0.00990 0.01255 0.01503 0.01544 Eigenvalues --- 0.01816 0.01919 0.01969 0.02076 0.02079 Eigenvalues --- 0.02137 0.02148 0.02171 0.02175 0.02192 Eigenvalues --- 0.02194 0.02208 0.02212 0.02239 0.02248 Eigenvalues --- 0.02255 0.02270 0.02277 0.02305 0.02484 Eigenvalues --- 0.02521 0.02574 0.02938 0.03890 0.04242 Eigenvalues --- 0.04866 0.04972 0.05521 0.05618 0.05695 Eigenvalues --- 0.05874 0.05946 0.06604 0.06763 0.07024 Eigenvalues --- 0.07298 0.08213 0.08612 0.09442 0.12334 Eigenvalues --- 0.14519 0.15039 0.15765 0.15953 0.15982 Eigenvalues --- 0.16003 0.16004 0.16011 0.16012 0.16016 Eigenvalues --- 0.16057 0.16093 0.16162 0.16988 0.17431 Eigenvalues --- 0.17939 0.18855 0.20189 0.22020 0.22275 Eigenvalues --- 0.22735 0.22941 0.23413 0.23923 0.24226 Eigenvalues --- 0.24264 0.24636 0.24875 0.25002 0.25009 Eigenvalues --- 0.25194 0.25807 0.25944 0.26813 0.27562 Eigenvalues --- 0.28316 0.28853 0.29512 0.30312 0.31100 Eigenvalues --- 0.32762 0.33014 0.34005 0.34454 0.34515 Eigenvalues --- 0.34565 0.34641 0.34821 0.35085 0.35372 Eigenvalues --- 0.35405 0.35438 0.35480 0.35505 0.35555 Eigenvalues --- 0.35584 0.35667 0.35734 0.35982 0.36066 Eigenvalues --- 0.36437 0.41341 0.42374 0.42459 0.42830 Eigenvalues --- 0.43000 0.44464 0.45350 0.45651 0.46446 Eigenvalues --- 0.46767 0.47209 0.47615 0.47690 0.47898 Eigenvalues --- 0.49020 0.49422 0.49555 0.50431 0.52999 Eigenvalues --- 0.53520 0.54404 0.56377 0.57437 0.61945 Eigenvalues --- 0.64351 0.67153 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.82434853D-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: 0.61129 0.38871 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 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 -0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 -0.00000 0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 -0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 -0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 -0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A45 2.00063 0.00000 -0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 -0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 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2.07317 0.00000 -0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 -0.00000 -0.00000 0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 -0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 -0.00000 0.00000 -0.00000 0.00000 2.09614 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 0.00000 -0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 -0.00000 0.00000 3.13422 D5 -2.80787 0.00000 -0.00000 0.00000 -0.00000 -2.80787 D6 -0.72787 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.073205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702357 2.570466 2 9 0 -3.564994 -1.114162 1.737632 3 9 0 -6.999103 -1.095555 -1.435132 4 8 0 -0.862145 0.280397 -1.255506 5 7 0 -2.126936 2.034444 0.725066 6 7 0 1.548476 -1.023545 0.234885 7 7 0 -1.823582 2.734427 -0.388054 8 7 0 -3.505483 3.733562 0.729312 9 7 0 8.645244 0.941906 -1.674413 10 6 0 -1.552603 -0.212124 -0.136559 11 6 0 -0.885707 -1.564386 0.263641 12 6 0 -1.427503 0.802196 1.023162 13 6 0 -3.028602 -0.454413 -0.474303 14 6 0 -0.803197 -2.516057 -0.930987 15 6 0 0.477798 -1.384756 0.873809 16 6 0 -3.962325 -0.889766 0.466355 17 6 0 -3.505772 -0.248704 -1.770252 18 6 0 2.649113 -0.969168 1.059425 19 6 0 -5.297605 -1.112373 0.175634 20 6 0 -4.837418 -0.458855 -2.113364 21 6 0 -3.131495 2.640548 1.374627 22 6 0 2.401408 -1.305556 2.367207 23 6 0 -5.712471 -0.887610 -1.128186 24 6 0 3.944249 -0.567407 0.492923 25 6 0 -2.680123 3.741449 -0.342088 26 6 0 5.121811 -0.587525 1.254829 27 6 0 4.012585 -0.151020 -0.844316 28 6 0 6.331136 -0.200195 0.703337 29 6 0 5.217090 0.237957 -1.407356 30 6 0 6.385641 0.216285 -0.634565 31 6 0 7.631329 0.616239 -1.208071 32 1 0 -1.529129 -2.009812 1.028753 33 1 0 -0.369359 1.031717 1.173149 34 1 0 -1.842800 0.403443 1.948679 35 1 0 -0.146166 -2.103361 -1.697946 36 1 0 -1.793765 -2.677191 -1.363970 37 1 0 -0.405033 -3.482882 -0.612479 38 1 0 -1.058664 1.234914 -1.317613 39 1 0 -2.798060 0.078628 -2.523536 40 1 0 -5.985818 -1.448907 0.941742 41 1 0 -5.195629 -0.296164 -3.123569 42 1 0 -3.545584 2.261315 2.298602 43 1 0 3.084231 -1.338193 3.204184 44 1 0 -2.700281 4.504337 -1.108306 45 1 0 5.100818 -0.914063 2.289263 46 1 0 3.102712 -0.136423 -1.433681 47 1 0 7.236263 -0.220340 1.300809 48 1 0 5.259435 0.559921 -2.442467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600774 4.267208 6.291880 0.000000 5 N 5.063959 3.606525 6.180725 2.932412 0.000000 6 N 2.560063 5.330483 8.709492 3.119715 4.806270 7 N 5.921080 4.728921 6.523124 2.774724 1.349457 8 N 7.144568 4.951836 6.341180 4.780281 2.188015 9 N 9.346241 12.843651 15.778279 9.539577 11.090131 10 C 3.853433 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661521 2.958338 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915799 4.088321 6.376616 2.815838 5.020146 15 C 1.747397 4.142896 7.830638 3.016980 4.300895 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252688 9.966285 4.387397 5.651914 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133425 4.649724 21 C 5.945906 3.797044 6.067257 4.199745 1.341055 22 C 1.710911 6.002579 10.142558 5.127385 5.861581 23 C 7.490146 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631315 11.124445 5.184322 6.609297 25 C 7.062651 5.355855 6.576088 4.014754 2.087750 26 C 4.699993 8.716136 12.426204 6.546969 7.726559 27 C 4.971360 8.063114 11.067903 4.911027 6.703203 28 C 6.074220 9.991922 13.530336 7.470698 8.748319 29 C 6.288586 9.425720 12.288792 6.081280 7.855528 30 C 6.761531 10.315646 13.472683 7.274619 8.810123 31 C 8.186046 11.705943 14.731983 8.500243 10.048485 32 H 2.768400 2.334405 6.068543 3.302691 4.099465 33 H 3.267987 3.890440 7.435181 2.589533 2.072515 34 H 3.397290 2.305129 6.347017 3.353151 2.058671 35 H 4.379790 4.946727 6.931630 2.527981 5.188052 36 H 4.785271 3.898749 5.440788 3.102742 5.164744 37 H 3.825520 4.595565 7.061009 3.845089 5.932526 38 H 5.197553 4.597214 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323011 3.850849 40 H 6.934184 2.570191 2.607898 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446155 42 H 5.850919 3.421828 6.093942 4.874070 2.130738 43 H 2.446363 6.812721 11.102060 6.171106 6.684084 44 H 7.997383 6.357250 7.067212 4.608913 3.128953 45 H 4.430974 8.685657 12.661443 7.039109 7.961209 46 H 4.901271 7.447920 10.147246 3.990687 6.059874 47 H 6.773856 10.846976 14.522293 8.507038 9.648058 48 H 7.112381 9.906883 12.410764 6.241855 8.171044 6 7 8 9 10 6 N 0.000000 7 N 5.087355 0.000000 8 N 6.958235 2.252903 0.000000 9 N 7.607399 10.698793 12.696906 0.000000 10 C 3.226929 2.969653 4.486860 10.377517 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579269 2.425268 3.605171 10.428646 1.545785 13 C 4.666530 3.410016 4.383519 11.818149 1.533410 14 C 3.019473 5.376202 7.008330 10.088767 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294066 4.653279 12.918541 2.574774 17 C 5.492392 3.693143 4.701730 12.209583 2.546597 18 C 1.376308 5.984715 7.752658 6.861462 4.433725 19 C 6.846915 5.213871 5.196282 14.214281 3.864318 20 C 6.827356 4.717727 5.237482 13.562336 3.841697 21 C 6.052001 2.196928 1.323246 12.283061 3.593650 22 C 2.313833 6.462466 7.935161 7.769894 4.806105 23 C 7.389033 5.365669 5.447598 14.484111 4.329446 24 C 2.452421 6.704185 8.605389 5.392099 5.544173 25 C 6.396805 1.322826 1.352472 11.742081 4.116343 26 C 3.741540 7.872288 9.663238 4.830548 6.828228 27 C 2.828039 6.526471 8.607417 4.831675 5.610345 28 C 4.875571 8.735135 10.594065 3.509015 7.928362 29 C 4.212727 7.539390 9.636799 3.509857 6.902627 30 C 5.068657 8.590294 10.586111 2.591064 7.965380 31 C 6.463134 9.723913 11.726028 1.162565 9.283261 32 H 3.327853 4.960025 6.081282 10.933325 2.142472 33 H 2.963534 2.729714 4.163200 9.454086 2.159292 34 H 4.058834 3.300632 3.916767 11.109266 2.193480 35 H 2.788127 5.285238 7.158650 9.303929 2.827150 36 H 4.057272 5.498992 6.957698 11.052925 2.764282 37 H 3.253085 6.381033 7.968078 10.129855 3.498754 38 H 3.782600 1.922946 4.052169 9.714884 1.932041 39 H 5.264603 3.544455 4.943684 11.507191 2.708017 40 H 7.579325 6.049202 5.749362 15.054176 4.727129 41 H 7.569099 5.295113 5.825803 13.971494 4.711786 42 H 6.403021 3.226026 2.152160 12.889607 4.002484 43 H 3.357720 7.319634 8.675946 7.741087 5.824846 44 H 7.100252 2.102367 2.149252 11.905138 4.950400 45 H 4.105069 8.272051 9.904660 5.631901 7.116555 46 H 2.446782 5.796852 7.957611 5.651584 4.833241 47 H 5.842281 9.678000 11.460587 3.491130 8.905631 48 H 4.842188 7.688837 9.846622 3.492782 7.233058 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904348 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818047 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444979 5.903705 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836802 5.823824 20 C 4.742190 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606649 6.109616 5.429631 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937105 5.568903 7.040521 5.325692 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142382 26 C 6.166603 6.699142 8.332878 6.603238 4.727326 27 C 5.217129 5.830150 7.057426 5.365879 4.119317 28 C 7.357797 7.829659 9.436957 7.676779 5.974430 29 C 6.579119 7.097634 8.327148 6.637422 5.504344 30 C 7.539898 8.008531 9.439464 7.696295 6.304057 31 C 8.914088 9.331420 10.738660 9.001626 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578104 34 H 2.761834 1.089980 2.830704 4.230453 3.120605 35 H 2.164542 4.181928 3.539035 1.090978 2.742198 36 H 2.170719 4.235409 2.693895 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779487 3.745092 39 H 3.758317 3.870536 2.129939 3.639791 4.941123 40 H 5.146288 5.084519 3.426270 5.612975 6.464291 41 H 5.626456 5.709689 3.426319 5.387838 7.025087 42 H 5.084486 2.870895 3.915540 6.385469 5.613508 43 H 4.945540 5.449208 7.188815 5.796473 3.496614 44 H 6.481074 4.457462 5.009886 7.274359 6.979283 45 H 6.353310 6.867862 8.598607 6.913305 4.857713 46 H 4.563712 5.238314 6.214059 4.601248 3.711202 47 H 8.297504 8.728316 10.419849 8.653562 6.871320 48 H 7.042618 7.535544 8.578700 6.964317 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638459 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738763 4.286972 6.822377 4.496002 4.968154 22 C 6.654563 7.289052 1.372883 8.007192 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913186 7.792710 1.469597 9.263343 9.160905 25 C 4.872963 4.317715 7.249476 5.538848 5.043202 26 C 9.123298 9.148831 2.509596 10.488297 10.514158 27 C 8.115589 7.575789 2.480454 9.415102 8.945825 28 C 10.319254 10.143262 3.778282 11.676394 11.521168 29 C 9.436324 8.743961 3.759877 10.718586 10.103322 30 C 10.464978 9.967249 4.270427 11.786433 11.340181 31 C 11.810358 11.184774 5.698906 13.117167 12.547709 32 H 2.737013 3.852668 4.305994 3.966690 4.819040 33 H 4.135342 4.487781 3.623209 5.466239 5.743389 34 H 2.891722 4.125678 4.780388 4.168581 5.119715 35 H 4.551932 3.838220 4.086939 5.570430 4.988468 36 H 3.353749 2.998930 5.341287 4.134723 3.840108 37 H 4.532379 4.627627 4.294395 5.493424 5.571663 38 H 4.015975 2.897299 4.925027 5.070322 4.216759 39 H 3.351530 1.084177 6.603573 3.866747 2.148513 40 H 2.152477 3.866009 8.649047 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668802 4.780936 7.095480 4.354117 5.341685 43 H 7.573027 8.328273 2.219346 8.915060 9.581340 44 H 5.759224 4.866045 7.954517 6.319971 5.496433 45 H 9.244682 9.539169 2.743428 10.612915 10.879286 46 H 7.354754 6.618002 2.667357 8.608584 7.975688 47 H 11.249569 11.172445 4.654133 12.615847 12.549391 48 H 9.777714 8.828057 4.627650 11.004641 10.153454 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037203 8.844631 0.000000 24 C 7.818857 2.537353 9.797079 0.000000 25 C 2.088739 7.657317 5.589389 7.946432 0.000000 26 C 8.862949 3.025482 11.097319 1.402697 9.064234 27 C 7.984637 3.773953 9.757042 1.402233 7.758601 28 C 9.902618 4.408293 12.201455 2.424119 9.891020 29 C 9.121993 4.955585 10.990913 2.424830 8.704897 30 C 10.024459 5.215433 12.158395 2.801036 9.731413 31 C 11.251956 6.620270 13.428512 4.229534 10.809389 32 H 4.930827 4.211479 4.838603 5.685552 6.023371 33 H 3.202862 3.816512 6.126076 4.650496 3.870171 34 H 2.644789 4.594469 5.109625 6.045800 4.134127 35 H 6.391993 4.863342 5.725944 4.887796 6.513148 36 H 6.129256 5.779493 4.314447 6.389369 6.559635 37 H 6.991322 4.636312 5.930455 5.351463 7.578925 38 H 3.677036 5.657206 5.118488 5.617431 3.140621 39 H 4.676568 7.271162 3.372597 7.414520 4.264842 40 H 5.005816 8.508705 2.162030 9.979213 6.286145 41 H 5.754885 9.427750 2.144408 9.833105 5.510601 42 H 1.081211 6.934983 5.133615 8.207297 3.148502 43 H 7.603480 1.080668 9.816029 2.946978 8.462068 44 H 3.134424 8.477103 6.176308 8.510951 1.081432 45 H 9.013478 2.728764 11.340498 2.164408 9.441443 46 H 7.379939 4.038000 8.852405 2.146097 7.047741 47 H 10.755488 5.068601 13.191474 3.407417 10.804147 48 H 9.450234 5.897566 11.144748 3.408387 8.807400 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137922 8.072445 7.516553 8.388428 33 H 5.725519 4.966937 6.828980 6.204633 7.040084 34 H 7.068893 6.511050 8.290264 7.818721 8.626437 35 H 6.226414 4.672850 7.165448 5.859243 7.012563 36 H 7.684400 6.353367 8.742041 7.592896 8.706717 37 H 6.512752 5.538086 7.608113 6.788574 7.732889 38 H 6.938084 5.278483 7.794416 6.355082 7.544656 39 H 8.800237 7.018361 9.686727 8.094064 9.376968 40 H 11.145377 10.239266 12.382386 11.570174 12.582154 41 H 11.211817 9.487216 12.145812 10.566712 11.856794 42 H 9.183087 8.533651 10.303082 9.726899 10.555323 43 H 2.918085 4.319904 4.253430 5.319741 5.296386 44 H 9.627907 8.173409 10.343171 8.998678 10.058121 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357860 3.258346 0.000000 34 H 9.988466 2.601625 1.779663 0.000000 35 H 8.253825 3.058795 4.256961 4.739252 0.000000 36 H 9.985158 2.498109 4.714011 4.523975 1.776346 37 H 9.041052 2.475312 4.855033 4.871368 1.774353 38 H 8.712676 4.031751 2.592359 3.460473 3.481578 39 H 10.525760 4.311674 4.524649 4.584619 3.532028 40 H 13.939627 4.492690 6.144237 4.648625 6.441879 41 H 13.001248 5.798413 6.596813 6.120344 5.549364 42 H 11.829049 4.890924 3.587054 2.544329 6.824869 43 H 6.630527 5.144576 4.654982 5.374497 5.920458 44 H 11.039448 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837086 5.912242 7.075708 6.696500 46 H 4.596277 5.570199 4.496153 6.015804 3.807084 47 H 2.674027 8.950325 7.709048 9.123498 8.187708 48 H 2.674470 8.045961 6.706608 8.351549 6.071894 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980840 4.814774 0.000000 39 H 3.154004 4.697135 2.411793 0.000000 40 H 4.939463 6.139855 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393132 7.164723 4.507248 5.345646 4.643442 43 H 6.815848 5.598354 6.650647 8.331597 9.348619 44 H 7.243030 8.325244 3.664403 4.647509 7.102011 45 H 7.999376 6.733003 7.454319 9.302728 11.181027 46 H 5.516870 4.917056 4.383045 6.004427 9.485074 47 H 9.730291 8.526092 8.819280 10.742562 13.283889 48 H 7.835156 7.195784 6.452850 8.072263 11.914024 41 42 43 44 45 41 H 0.000000 42 H 6.217980 0.000000 43 H 10.472935 7.598091 0.000000 44 H 5.773461 4.165658 9.284035 0.000000 45 H 11.648922 9.211046 2.254682 10.087600 0.000000 46 H 8.470166 7.992429 4.791073 7.437557 4.296215 47 H 13.195939 11.108664 4.702319 11.263272 2.453246 48 H 10.512142 10.144004 6.341847 8.983066 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502441397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2591. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1340. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2311 1073. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002941 -0.000001983 2 9 0.000000425 -0.000002130 -0.000000357 3 9 -0.000000295 0.000001384 0.000000429 4 8 -0.000000289 0.000001385 0.000000623 5 7 0.000000076 -0.000000909 0.000002948 6 7 0.000000067 -0.000000281 -0.000001425 7 7 -0.000000127 0.000000346 0.000003643 8 7 0.000000025 -0.000001029 0.000005170 9 7 -0.000000432 0.000002152 -0.000000785 10 6 -0.000000042 0.000000095 0.000000202 11 6 0.000000117 -0.000000387 -0.000001487 12 6 0.000000216 -0.000001240 0.000001321 13 6 -0.000000108 0.000000413 0.000000291 14 6 -0.000000134 0.000001013 -0.000002594 15 6 0.000000269 -0.000000961 -0.000001621 16 6 0.000000148 -0.000000672 -0.000000065 17 6 -0.000000383 0.000001892 0.000000628 18 6 0.000000266 -0.000001157 -0.000001618 19 6 0.000000084 -0.000000400 0.000000033 20 6 -0.000000455 0.000002239 0.000000666 21 6 0.000000222 -0.000001684 0.000003804 22 6 0.000000568 -0.000002628 -0.000001921 23 6 -0.000000224 0.000001069 0.000000413 24 6 0.000000133 -0.000000458 -0.000001442 25 6 -0.000000212 0.000000328 0.000004998 26 6 0.000000312 -0.000001289 -0.000001721 27 6 -0.000000201 0.000001070 -0.000000997 28 6 0.000000163 -0.000000638 -0.000001535 29 6 -0.000000352 0.000001749 -0.000000832 30 6 -0.000000170 0.000000893 -0.000001099 31 6 -0.000000206 0.000001637 -0.000000964 32 1 0.000000308 -0.000001251 -0.000001851 33 1 0.000000243 -0.000001375 0.000001365 34 1 0.000000431 -0.000002307 0.000000982 35 1 -0.000000316 0.000001910 -0.000002271 36 1 -0.000000215 0.000001476 -0.000002548 37 1 -0.000000024 0.000000665 -0.000003790 38 1 -0.000000341 0.000001445 0.000001749 39 1 -0.000000575 0.000002780 0.000000829 40 1 0.000000269 -0.000001299 -0.000000194 41 1 -0.000000702 0.000003379 0.000000940 42 1 0.000000457 -0.000002761 0.000003460 43 1 0.000000774 -0.000003583 -0.000002129 44 1 -0.000000391 0.000001156 0.000005863 45 1 0.000000552 -0.000002471 -0.000002108 46 1 -0.000000317 0.000001718 -0.000000759 47 1 0.000000312 -0.000001280 -0.000001795 48 1 -0.000000570 0.000002935 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005863 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000021 Search for a local minimum. Step number 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 21 22 91 DE= 5.91D-12 DEPred=-2.07D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00068 0.00157 0.00273 0.00363 0.00502 Eigenvalues --- 0.00574 0.00990 0.01244 0.01502 0.01544 Eigenvalues --- 0.01820 0.01934 0.01970 0.02076 0.02080 Eigenvalues --- 0.02137 0.02148 0.02169 0.02178 0.02194 Eigenvalues --- 0.02197 0.02209 0.02212 0.02239 0.02249 Eigenvalues --- 0.02258 0.02271 0.02277 0.02307 0.02483 Eigenvalues --- 0.02522 0.02569 0.02937 0.03897 0.04209 Eigenvalues --- 0.04873 0.04972 0.05522 0.05616 0.05695 Eigenvalues --- 0.05902 0.05952 0.06595 0.06760 0.07028 Eigenvalues --- 0.07285 0.08268 0.08636 0.09441 0.12347 Eigenvalues --- 0.14445 0.15156 0.15891 0.15970 0.15980 Eigenvalues --- 0.16003 0.16004 0.16011 0.16012 0.16020 Eigenvalues --- 0.16060 0.16085 0.16175 0.17095 0.17474 Eigenvalues --- 0.17979 0.18873 0.20519 0.22018 0.22310 Eigenvalues --- 0.22733 0.22906 0.23449 0.23934 0.24232 Eigenvalues --- 0.24267 0.24686 0.24900 0.25007 0.25025 Eigenvalues --- 0.25212 0.25823 0.25927 0.26760 0.27565 Eigenvalues --- 0.28329 0.28857 0.29553 0.30295 0.31331 Eigenvalues --- 0.32881 0.32995 0.33913 0.34455 0.34510 Eigenvalues --- 0.34568 0.34661 0.34825 0.35096 0.35401 Eigenvalues --- 0.35416 0.35455 0.35482 0.35537 0.35573 Eigenvalues --- 0.35620 0.35689 0.35736 0.36063 0.36126 Eigenvalues --- 0.36396 0.41303 0.42231 0.42470 0.42859 Eigenvalues --- 0.42990 0.44342 0.45374 0.45662 0.46468 Eigenvalues --- 0.46777 0.47373 0.47608 0.47688 0.48062 Eigenvalues --- 0.49039 0.49424 0.49866 0.50374 0.52848 Eigenvalues --- 0.53534 0.54413 0.56434 0.57514 0.62281 Eigenvalues --- 0.64540 0.67270 1.26447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.17069758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.80212894D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 0.00000 0.00000 2.63852 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.062146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749610 -1.702268 2.570489 2 9 0 -3.565008 -1.114194 1.737615 3 9 0 -6.999077 -1.095592 -1.435192 4 8 0 -0.862140 0.280441 -1.255471 5 7 0 -2.126984 2.034448 0.725101 6 7 0 1.548488 -1.023532 0.234888 7 7 0 -1.823615 2.734452 -0.388001 8 7 0 -3.505567 3.733536 0.729335 9 7 0 8.645278 0.941787 -1.674465 10 6 0 -1.552607 -0.212102 -0.136539 11 6 0 -0.885697 -1.564360 0.263654 12 6 0 -1.427536 0.802208 1.023195 13 6 0 -3.028598 -0.454407 -0.474305 14 6 0 -0.803178 -2.516024 -0.930979 15 6 0 0.477807 -1.384718 0.873821 16 6 0 -3.962326 -0.889786 0.466336 17 6 0 -3.505755 -0.248685 -1.770257 18 6 0 2.649124 -0.969136 1.059429 19 6 0 -5.297600 -1.112409 0.175595 20 6 0 -4.837393 -0.458850 -2.113387 21 6 0 -3.131572 2.640521 1.374644 22 6 0 2.401415 -1.305480 2.367221 23 6 0 -5.712453 -0.887633 -1.128227 24 6 0 3.944264 -0.567404 0.492915 25 6 0 -2.680179 3.741455 -0.342044 26 6 0 5.121827 -0.587520 1.254821 27 6 0 4.012604 -0.151051 -0.844334 28 6 0 6.331157 -0.200222 0.703318 29 6 0 5.217114 0.237895 -1.407385 30 6 0 6.385666 0.216226 -0.634595 31 6 0 7.631358 0.616148 -1.208113 32 1 0 -1.529113 -2.009797 1.028765 33 1 0 -0.369397 1.031743 1.173198 34 1 0 -1.842839 0.403439 1.948702 35 1 0 -0.146156 -2.103315 -1.697939 36 1 0 -1.793745 -2.677172 -1.363957 37 1 0 -0.404997 -3.482844 -0.612477 38 1 0 -1.058667 1.234956 -1.317569 39 1 0 -2.798039 0.078669 -2.523527 40 1 0 -5.985816 -1.448964 0.941690 41 1 0 -5.195595 -0.296149 -3.123594 42 1 0 -3.545677 2.261266 2.298603 43 1 0 3.084236 -1.338095 3.204200 44 1 0 -2.700333 4.504355 -1.108251 45 1 0 5.100831 -0.914034 2.289262 46 1 0 3.102731 -0.136456 -1.433698 47 1 0 7.236284 -0.220365 1.300788 48 1 0 5.259462 0.559834 -2.442504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433446 0.000000 3 F 8.743895 4.675455 0.000000 4 O 4.600744 4.267208 6.291881 0.000000 5 N 5.063921 3.606529 6.180722 2.932412 0.000000 6 N 2.560063 5.330502 8.709491 3.119718 4.806313 7 N 5.921034 4.728930 6.523133 2.774727 1.349457 8 N 7.144533 4.951833 6.341157 4.780275 2.188015 9 N 9.346242 12.843692 15.778276 9.539598 11.090241 10 C 3.853414 2.894129 5.668430 1.404048 2.473726 11 C 2.831031 3.090941 6.362330 2.389892 3.834729 12 C 3.661487 2.958341 6.378667 2.405043 1.447931 13 C 5.010267 2.369735 4.135110 2.417387 2.906180 14 C 3.915817 4.088304 6.376600 2.815845 5.020145 15 C 1.747398 4.142907 7.830641 3.016968 4.300901 16 C 5.223976 1.350692 3.588875 3.734327 3.462165 17 C 6.250049 3.613555 3.610100 2.744754 3.652467 18 C 2.535535 6.252712 9.966288 4.387388 5.651946 19 C 6.530865 2.332763 2.343063 4.864287 4.500831 20 C 7.395904 4.108364 2.353352 4.133426 4.649718 21 C 5.945876 3.797039 6.067234 4.199739 1.341055 22 C 1.710911 6.002599 10.142566 5.127361 5.861576 23 C 7.490153 3.588300 1.338984 4.990603 4.982868 24 C 3.976184 7.631345 11.124446 5.184324 6.609356 25 C 7.062608 5.355860 6.576084 4.014753 2.087749 26 C 4.699992 8.716168 12.426207 6.546968 7.726615 27 C 4.971360 8.063145 11.067899 4.911043 6.703288 28 C 6.074219 9.991957 13.530339 7.470704 8.748392 29 C 6.288586 9.425754 12.288788 6.081301 7.855627 30 C 6.761532 10.315683 13.472683 7.274634 8.810216 31 C 8.186046 11.705982 14.731981 8.500262 10.048588 32 H 2.768405 2.334404 6.068555 3.302692 4.099461 33 H 3.267938 3.890442 7.435181 2.589534 2.072515 34 H 3.397266 2.305133 6.347017 3.353151 2.058671 35 H 4.379808 4.946710 6.931599 2.527984 5.188052 36 H 4.785286 3.898720 5.440767 3.102762 5.164744 37 H 3.825551 4.595553 7.061001 3.845092 5.932527 38 H 5.197513 4.597216 6.382301 0.976513 2.439875 39 H 6.458061 4.490935 4.495786 2.323011 3.850840 40 H 6.934199 2.570190 2.607900 5.836986 5.203043 41 H 8.351361 5.192241 2.596606 4.754069 5.446147 42 H 5.850899 3.421815 6.093906 4.874062 2.130738 43 H 2.446363 6.812742 11.102071 6.171078 6.684070 44 H 7.997337 6.357256 7.067213 4.608913 3.128953 45 H 4.430973 8.685686 12.661449 7.039100 7.961247 46 H 4.901272 7.447949 10.147240 3.990711 6.059963 47 H 6.773855 10.847012 14.522297 8.507041 9.648128 48 H 7.112381 9.906918 12.410757 6.241884 8.171156 6 7 8 9 10 6 N 0.000000 7 N 5.087388 0.000000 8 N 6.958279 2.252903 0.000000 9 N 7.607399 10.698895 12.697053 0.000000 10 C 3.226944 2.969657 4.486853 10.377549 0.000000 11 C 2.493708 4.447936 5.928599 10.043732 1.559976 12 C 3.579312 2.425268 3.605171 10.428731 1.545785 13 C 4.666538 3.410023 4.383505 11.818168 1.533410 14 C 3.019456 5.376209 7.008320 10.088733 2.549673 15 C 1.298094 4.884292 6.487270 8.866451 2.553123 16 C 5.517294 4.294075 4.653269 12.918566 2.574773 17 C 5.492391 3.693146 4.701706 12.209586 2.546597 18 C 1.376308 5.984732 7.752697 6.861462 4.433732 19 C 6.846922 5.213881 5.196267 14.214298 3.864318 20 C 6.827353 4.717732 5.237455 13.562332 3.841697 21 C 6.052049 2.196928 1.323246 12.283198 3.593642 22 C 2.313833 6.462444 7.935162 7.769894 4.806098 23 C 7.389034 5.365677 5.447576 14.484115 4.329446 24 C 2.452421 6.704230 8.605461 5.392099 5.544190 25 C 6.396841 1.322826 1.352472 11.742209 4.116342 26 C 3.741540 7.872327 9.663312 4.830549 6.828242 27 C 2.828039 6.526548 8.607517 4.831675 5.610372 28 C 4.875570 8.735193 10.594162 3.509015 7.928382 29 C 4.212728 7.539484 9.636921 3.509857 6.902657 30 C 5.068657 8.590377 10.586230 2.591064 7.965407 31 C 6.463134 9.724008 11.726164 1.162565 9.283291 32 H 3.327851 4.960026 6.081275 10.933322 2.142473 33 H 2.963590 2.729709 4.163203 9.454187 2.159293 34 H 4.058880 3.300632 3.916767 11.109354 2.193480 35 H 2.788113 5.285244 7.158641 9.303898 2.827147 36 H 4.057260 5.499005 6.957685 11.052895 2.764285 37 H 3.253053 6.381038 7.968070 10.129790 3.498754 38 H 3.782611 1.922949 4.052165 9.714930 1.932042 39 H 5.264598 3.544454 4.943659 11.507187 2.708018 40 H 7.579334 6.049212 5.749351 15.054197 4.727129 41 H 7.569092 5.295116 5.825772 13.971479 4.711786 42 H 6.403073 3.226026 2.152159 12.889751 4.002474 43 H 3.357720 7.319601 8.675938 7.741086 5.824836 44 H 7.100284 2.102367 2.149252 11.905266 4.950400 45 H 4.105067 8.272070 9.904714 5.631901 7.116562 46 H 2.446784 5.796938 7.957711 5.651584 4.833272 47 H 5.842280 9.678054 11.460683 3.491131 8.905649 48 H 4.842189 7.688948 9.846760 3.492781 7.233093 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901189 3.067786 0.000000 15 C 1.504566 2.904357 3.870116 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818030 4.486177 17 C 3.568263 3.636858 1.396242 3.626174 4.914314 18 C 3.671853 4.445011 5.903711 4.274689 2.218507 19 C 4.435866 4.400179 2.450247 4.836784 5.823830 20 C 4.742192 4.801619 2.440974 4.680272 6.167009 21 C 4.894822 2.531137 3.606632 6.109605 5.429640 22 C 3.911152 4.572703 6.187376 4.755308 2.436552 23 C 5.068813 5.083767 2.796136 5.176055 6.524922 24 C 4.937104 5.568955 7.040531 5.325673 3.581816 25 C 5.633712 3.474503 4.212380 6.559423 6.142382 26 C 6.166601 6.699190 8.332888 6.603221 4.727325 27 C 5.217129 5.830222 7.057440 5.365851 4.119317 28 C 7.357796 7.829719 9.436970 7.676757 5.974429 29 C 6.579119 7.097714 8.327166 6.637390 5.504344 30 C 7.539898 8.008605 9.439481 7.696266 6.304057 31 C 8.914087 9.331501 10.738679 9.001594 7.714350 32 H 1.094437 2.813844 2.631902 2.150312 2.107715 33 H 2.798854 1.093089 3.463272 4.147575 2.578113 34 H 2.761836 1.089980 2.830704 4.230452 3.120621 35 H 2.164542 4.181933 3.539018 1.090978 2.742201 36 H 2.170719 4.235408 2.693887 1.093006 3.440645 37 H 2.163160 4.699221 4.009215 1.093038 2.718559 38 H 3.219682 2.408840 2.728675 3.779494 3.745081 39 H 3.758321 3.870532 2.129939 3.639795 4.941117 40 H 5.146286 5.084519 3.426270 5.612953 6.464299 41 H 5.626459 5.709686 3.426319 5.387833 7.025084 42 H 5.084479 2.870896 3.915516 6.385452 5.613522 43 H 4.945541 5.449198 7.188813 5.796482 3.496614 44 H 6.481074 4.457462 5.009886 7.274362 6.979281 45 H 6.353308 6.867895 8.598614 6.913294 4.857712 46 H 4.563713 5.238390 6.214074 4.601217 3.711203 47 H 8.297502 8.728372 10.419862 8.653541 6.871319 48 H 7.042618 7.535632 8.578719 6.964280 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638473 6.812393 0.000000 19 C 1.384575 2.782637 7.997006 0.000000 20 C 2.757974 1.391104 8.147091 2.424535 0.000000 21 C 3.738749 4.286948 6.822421 4.495985 4.968128 22 C 6.654574 7.289045 1.372883 8.007205 8.555289 23 C 2.367610 2.385367 8.643405 1.386571 1.385686 24 C 7.913204 7.792708 1.469596 9.263356 9.160900 25 C 4.872964 4.317706 7.249501 5.538848 5.043193 26 C 9.123317 9.148829 2.509596 10.488312 10.514155 27 C 8.115608 7.575789 2.480455 9.415113 8.945819 28 C 10.319276 10.143261 3.778282 11.676411 11.521165 29 C 9.436346 8.743962 3.759877 10.718599 10.103317 30 C 10.465001 9.967250 4.270427 11.786449 11.340177 31 C 11.810382 11.184776 5.698906 13.117184 12.547705 32 H 2.737019 3.852680 4.305993 3.966698 4.819053 33 H 4.135343 4.487779 3.623249 5.466240 5.743387 34 H 2.891724 4.125676 4.780429 4.168582 5.119713 35 H 4.551910 3.838200 4.086934 5.570404 4.988443 36 H 3.353723 2.998934 5.341280 4.134695 3.840103 37 H 4.532370 4.627628 4.294374 5.493413 5.571661 38 H 4.015978 2.897301 4.925023 5.070327 4.216762 39 H 3.351530 1.084177 6.603563 3.866747 2.148513 40 H 2.152476 3.866010 8.649062 1.083426 3.410674 41 H 3.841999 2.165488 8.915728 3.400197 1.084112 42 H 3.668778 4.780906 7.095535 4.354087 5.341649 43 H 7.573039 8.328266 2.219346 8.915075 9.581337 44 H 5.759228 4.866039 7.954535 6.319976 5.496429 45 H 9.244699 9.539166 2.743427 10.612931 10.879283 46 H 7.354772 6.618002 2.667358 8.608593 7.975681 47 H 11.249591 11.172444 4.654133 12.615865 12.549389 48 H 9.777735 8.828059 4.627650 11.004653 10.153448 21 22 23 24 25 21 C 0.000000 22 C 6.868047 0.000000 23 C 5.037180 8.844637 0.000000 24 C 7.818931 2.537353 9.797082 0.000000 25 C 2.088739 7.657302 5.589385 7.946488 0.000000 26 C 8.863025 3.025482 11.097324 1.402697 9.064288 27 C 7.984735 3.773953 9.757042 1.402233 7.758689 28 C 9.902714 4.408293 12.201460 2.424119 9.891096 29 C 9.122108 4.955585 10.990914 2.424830 8.705006 30 C 10.024573 5.215433 12.158399 2.801036 9.731515 31 C 11.252084 6.620270 13.428516 4.229534 10.809506 32 H 4.930818 4.211482 4.838615 5.685551 6.023369 33 H 3.202867 3.816504 6.126076 4.650562 3.870169 34 H 2.644789 4.594481 5.109625 6.045859 4.134127 35 H 6.391984 4.863351 5.725916 4.887781 6.513146 36 H 6.129239 5.779498 4.314428 6.389354 6.559638 37 H 6.991314 4.636320 5.930448 5.351425 7.578924 38 H 3.677032 5.657177 5.118492 5.617443 3.140620 39 H 4.676545 7.271148 3.372597 7.414511 4.264829 40 H 5.005801 8.508723 2.162031 9.979230 6.286149 41 H 5.754856 9.427744 2.144408 9.833094 5.510589 42 H 1.081211 6.935005 5.133579 8.207381 3.148502 43 H 7.603481 1.080668 9.816037 2.946977 8.462042 44 H 3.134424 8.477082 6.176309 8.511001 1.081432 45 H 9.013537 2.728764 11.340504 2.164408 9.441476 46 H 7.380036 4.038001 8.852404 2.146097 7.047833 47 H 10.755583 5.068601 13.191480 3.407417 10.804220 48 H 9.450361 5.897566 11.144747 3.408387 8.807528 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137920 8.072443 7.516551 8.388425 33 H 5.725576 4.967029 6.829052 6.204733 7.040175 34 H 7.068949 6.511123 8.290332 7.818802 8.626515 35 H 6.226402 4.672822 7.165430 5.859212 7.012537 36 H 7.684386 6.353344 8.742022 7.592869 8.706692 37 H 6.512717 5.538032 7.608068 6.788513 7.732833 38 H 6.938092 5.278518 7.794435 6.355126 7.544691 39 H 8.800227 7.018355 9.686719 8.094060 9.376962 40 H 11.145397 10.239280 12.382407 11.570190 12.582174 41 H 11.211807 9.487202 12.145801 10.566698 11.856781 42 H 9.183175 8.533753 10.303190 9.727019 10.555445 43 H 2.918085 4.319904 4.253430 5.319740 5.296385 44 H 9.627953 8.173492 10.343241 8.998785 10.058219 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788434 0.000000 33 H 8.357958 3.258338 0.000000 34 H 9.988550 2.601618 1.779663 0.000000 35 H 8.253796 3.058795 4.256978 4.739255 0.000000 36 H 9.985130 2.498106 4.714019 4.523968 1.776346 37 H 9.040991 2.475314 4.855039 4.871368 1.774353 38 H 8.712717 4.031752 2.592356 3.460472 3.481581 39 H 10.525755 4.311686 4.524646 4.584617 3.532015 40 H 13.939648 4.492696 6.144238 4.648626 6.441851 41 H 13.001234 5.798428 6.596810 6.120342 5.549340 42 H 11.829184 4.890910 3.587062 2.544329 6.824856 43 H 6.630527 5.144579 4.654964 5.374503 5.920470 44 H 11.039564 6.955053 4.764168 5.186305 7.108646 45 H 4.580028 6.837083 5.912279 7.075752 6.696495 46 H 4.596277 5.570199 4.496251 6.015877 3.807050 47 H 2.674027 8.950321 7.709114 9.123563 8.187692 48 H 2.674469 8.045959 6.706717 8.351636 6.071857 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980858 4.814777 0.000000 39 H 3.154024 4.697141 2.411793 0.000000 40 H 4.939429 6.139841 6.048510 4.950083 0.000000 41 H 4.509787 6.277784 4.766569 2.499769 4.298834 42 H 6.393104 7.164710 4.507242 5.345618 4.643414 43 H 6.815856 5.598368 6.650611 8.331580 9.348641 44 H 7.243039 8.325245 3.664403 4.647499 7.102018 45 H 7.999365 6.732979 7.454314 9.302716 11.181048 46 H 5.516845 4.916999 4.383091 6.004422 9.485085 47 H 9.730272 8.526050 8.819295 10.742553 13.283913 48 H 7.835126 7.195716 6.452908 8.072261 11.914038 41 42 43 44 45 41 H 0.000000 42 H 6.217943 0.000000 43 H 10.472929 7.598109 0.000000 44 H 5.773454 4.165658 9.284002 0.000000 45 H 11.648913 9.211119 2.254682 10.087625 0.000000 46 H 8.470152 7.992526 4.791073 7.437647 4.296215 47 H 13.195928 11.108772 4.702318 11.263339 2.453246 48 H 10.512126 10.144133 6.341846 8.983196 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758350 0.0625080 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1491821117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3365. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3030 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3365. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002904 -0.000002104 2 9 0.000000444 -0.000002118 -0.000000407 3 9 -0.000000209 0.000001395 0.000000492 4 8 -0.000000328 0.000001355 0.000000659 5 7 0.000000120 -0.000001041 0.000002933 6 7 0.000000250 -0.000000088 -0.000001501 7 7 -0.000000191 0.000000324 0.000003606 8 7 0.000000119 -0.000000928 0.000005201 9 7 -0.000000381 0.000002215 -0.000000801 10 6 0.000000036 0.000000065 0.000000074 11 6 0.000000031 -0.000000295 -0.000001460 12 6 0.000000173 -0.000001160 0.000001437 13 6 -0.000000101 0.000000445 0.000000169 14 6 -0.000000092 0.000000955 -0.000002613 15 6 0.000000239 -0.000001190 -0.000001407 16 6 -0.000000021 -0.000000720 0.000000065 17 6 -0.000000335 0.000001846 0.000000684 18 6 0.000000090 -0.000001166 -0.000001664 19 6 0.000000333 -0.000000386 0.000000230 20 6 -0.000000494 0.000002229 0.000000704 21 6 0.000000241 -0.000001667 0.000003848 22 6 0.000000652 -0.000002726 -0.000001918 23 6 -0.000000375 0.000001117 0.000000158 24 6 0.000000211 -0.000000432 -0.000001405 25 6 -0.000000303 0.000000331 0.000004959 26 6 0.000000295 -0.000001327 -0.000001710 27 6 -0.000000181 0.000001098 -0.000001054 28 6 0.000000190 -0.000000627 -0.000001500 29 6 -0.000000353 0.000001752 -0.000000840 30 6 -0.000000160 0.000000936 -0.000001150 31 6 -0.000000336 0.000001547 -0.000000890 32 1 0.000000293 -0.000001204 -0.000001850 33 1 0.000000244 -0.000001392 0.000001358 34 1 0.000000438 -0.000002338 0.000000975 35 1 -0.000000306 0.000001932 -0.000002269 36 1 -0.000000215 0.000001497 -0.000002547 37 1 -0.000000043 0.000000678 -0.000003763 38 1 -0.000000348 0.000001448 0.000001738 39 1 -0.000000568 0.000002749 0.000000824 40 1 0.000000197 -0.000001289 -0.000000233 41 1 -0.000000705 0.000003374 0.000000935 42 1 0.000000481 -0.000002767 0.000003472 43 1 0.000000764 -0.000003582 -0.000002135 44 1 -0.000000377 0.000001149 0.000005836 45 1 0.000000550 -0.000002471 -0.000002135 46 1 -0.000000326 0.000001701 -0.000000736 47 1 0.000000315 -0.000001262 -0.000001812 48 1 -0.000000563 0.000002945 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005836 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000042 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 21 22 92 DE= -3.59D-11 DEPred=-1.06D-11 R= 3.38D+00 Trust test= 3.38D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00066 0.00238 0.00262 0.00360 0.00520 Eigenvalues --- 0.00565 0.00992 0.01256 0.01502 0.01545 Eigenvalues --- 0.01819 0.01924 0.01972 0.02076 0.02080 Eigenvalues --- 0.02137 0.02148 0.02171 0.02175 0.02194 Eigenvalues --- 0.02195 0.02208 0.02212 0.02239 0.02249 Eigenvalues --- 0.02258 0.02270 0.02277 0.02307 0.02485 Eigenvalues --- 0.02522 0.02586 0.02940 0.03893 0.04314 Eigenvalues --- 0.04868 0.04969 0.05519 0.05614 0.05693 Eigenvalues --- 0.05881 0.05946 0.06613 0.06762 0.07033 Eigenvalues --- 0.07326 0.08231 0.08609 0.09441 0.12265 Eigenvalues --- 0.14278 0.14994 0.15801 0.15955 0.15981 Eigenvalues --- 0.16003 0.16004 0.16011 0.16012 0.16015 Eigenvalues --- 0.16058 0.16090 0.16168 0.17032 0.17415 Eigenvalues --- 0.17941 0.18855 0.20289 0.21972 0.22282 Eigenvalues --- 0.22712 0.22855 0.23411 0.23888 0.24174 Eigenvalues --- 0.24265 0.24645 0.24916 0.25006 0.25023 Eigenvalues --- 0.25198 0.25819 0.25948 0.26802 0.27512 Eigenvalues --- 0.28296 0.28873 0.29539 0.30261 0.31181 Eigenvalues --- 0.32832 0.32951 0.33877 0.34454 0.34508 Eigenvalues --- 0.34564 0.34641 0.34830 0.35080 0.35382 Eigenvalues --- 0.35405 0.35451 0.35477 0.35489 0.35552 Eigenvalues --- 0.35585 0.35670 0.35724 0.36015 0.36066 Eigenvalues --- 0.36389 0.41258 0.42221 0.42460 0.42827 Eigenvalues --- 0.43004 0.44315 0.45358 0.45660 0.46475 Eigenvalues --- 0.46777 0.47246 0.47607 0.47689 0.47930 Eigenvalues --- 0.49042 0.49402 0.49567 0.50416 0.52881 Eigenvalues --- 0.53529 0.54395 0.56387 0.57426 0.61897 Eigenvalues --- 0.64420 0.67102 1.26274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.20463630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.55679938D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 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2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13138 -0.00000 0.00000 -0.00000 -0.00000 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000056 0.000004 NO Predicted change in Energy=-2.369210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702367 2.570463 2 9 0 -3.564992 -1.114160 1.737634 3 9 0 -6.999107 -1.095552 -1.435123 4 8 0 -0.862146 0.280392 -1.255511 5 7 0 -2.126931 2.034444 0.725061 6 7 0 1.548475 -1.023546 0.234884 7 7 0 -1.823579 2.734423 -0.388062 8 7 0 -3.505470 3.733568 0.729311 9 7 0 8.645240 0.941920 -1.674406 10 6 0 -1.552603 -0.212127 -0.136562 11 6 0 -0.885708 -1.564389 0.263639 12 6 0 -1.427499 0.802195 1.023158 13 6 0 -3.028603 -0.454415 -0.474303 14 6 0 -0.803199 -2.516061 -0.930990 15 6 0 0.477797 -1.384761 0.873807 16 6 0 -3.962324 -0.889764 0.466358 17 6 0 -3.505775 -0.248707 -1.770252 18 6 0 2.649111 -0.969172 1.059425 19 6 0 -5.297606 -1.112370 0.175640 20 6 0 -4.837422 -0.458856 -2.113360 21 6 0 -3.131483 2.640553 1.374626 22 6 0 2.401407 -1.305564 2.367205 23 6 0 -5.712474 -0.887608 -1.128180 24 6 0 3.944247 -0.567407 0.492924 25 6 0 -2.680115 3.741449 -0.342094 26 6 0 5.121809 -0.587525 1.254831 27 6 0 4.012583 -0.151017 -0.844314 28 6 0 6.331134 -0.200192 0.703341 29 6 0 5.217088 0.237964 -1.407352 30 6 0 6.385639 0.216292 -0.634560 31 6 0 7.631326 0.616250 -1.208065 32 1 0 -1.529130 -2.009815 1.028751 33 1 0 -0.369355 1.031713 1.173143 34 1 0 -1.842796 0.403443 1.948675 35 1 0 -0.146167 -2.103366 -1.697948 36 1 0 -1.793767 -2.677194 -1.363972 37 1 0 -0.405037 -3.482886 -0.612481 38 1 0 -1.058664 1.234908 -1.317619 39 1 0 -2.798064 0.078623 -2.523537 40 1 0 -5.985817 -1.448902 0.941750 41 1 0 -5.195635 -0.296165 -3.123565 42 1 0 -3.545570 2.261324 2.298603 43 1 0 3.084230 -1.338204 3.204182 44 1 0 -2.700273 4.504336 -1.108313 45 1 0 5.100816 -0.914065 2.289264 46 1 0 3.102711 -0.136419 -1.433679 47 1 0 7.236260 -0.220336 1.300812 48 1 0 5.259432 0.559931 -2.442463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.743882 4.675455 0.000000 4 O 4.600777 4.267208 6.291881 0.000000 5 N 5.063963 3.606525 6.180725 2.932413 0.000000 6 N 2.560063 5.330480 8.709493 3.119716 4.806265 7 N 5.921085 4.728920 6.523123 2.774723 1.349457 8 N 7.144571 4.951840 6.341188 4.780283 2.188015 9 N 9.346241 12.843646 15.778281 9.539575 11.090118 10 C 3.853435 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661525 2.958338 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915797 4.088322 6.376619 2.815837 5.020146 15 C 1.747397 4.142893 7.830638 3.016981 4.300895 16 C 5.223969 1.350692 3.588875 3.734327 3.462165 17 C 6.250055 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252684 9.966285 4.387399 5.651910 19 C 6.530852 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133426 4.649725 21 C 5.945908 3.797048 6.067263 4.199747 1.341055 22 C 1.710911 6.002575 10.142557 5.127388 5.861581 23 C 7.490144 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631311 11.124445 5.184323 6.609290 25 C 7.062655 5.355857 6.576091 4.014755 2.087749 26 C 4.699993 8.716132 12.426204 6.546970 7.726552 27 C 4.971360 8.063109 11.067904 4.911026 6.703194 28 C 6.074220 9.991917 13.530336 7.470699 8.748310 29 C 6.288586 9.425715 12.288794 6.081279 7.855517 30 C 6.761531 10.315641 13.472685 7.274619 8.810113 31 C 8.186046 11.705938 14.731985 8.500242 10.048474 32 H 2.768399 2.334405 6.068541 3.302691 4.099466 33 H 3.267992 3.890439 7.435181 2.589534 2.072515 34 H 3.397293 2.305128 6.347016 3.353151 2.058671 35 H 4.379788 4.946728 6.931634 2.527980 5.188051 36 H 4.785269 3.898753 5.440792 3.102740 5.164744 37 H 3.825516 4.595566 7.061010 3.845088 5.932526 38 H 5.197557 4.597214 6.382297 0.976513 2.439876 39 H 6.458074 4.490934 4.495786 2.323011 3.850850 40 H 6.934180 2.570191 2.607898 5.836987 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446155 42 H 5.850921 3.421834 6.093951 4.874072 2.130738 43 H 2.446363 6.812717 11.102059 6.171110 6.684085 44 H 7.997388 6.357251 7.067214 4.608913 3.128953 45 H 4.430974 8.685652 12.661442 7.039111 7.961204 46 H 4.901270 7.447916 10.147248 3.990685 6.059864 47 H 6.773856 10.846971 14.522293 8.507039 9.648050 48 H 7.112381 9.906879 12.410767 6.241852 8.171032 6 7 8 9 10 6 N 0.000000 7 N 5.087351 0.000000 8 N 6.958229 2.252903 0.000000 9 N 7.607399 10.698781 12.696886 0.000000 10 C 3.226928 2.969652 4.486862 10.377514 0.000000 11 C 2.493709 4.447932 5.928604 10.043734 1.559975 12 C 3.579264 2.425268 3.605171 10.428636 1.545785 13 C 4.666530 3.410015 4.383524 11.818147 1.533410 14 C 3.019475 5.376200 7.008332 10.088771 2.549673 15 C 1.298095 4.884293 6.487263 8.866451 2.553124 16 C 5.517281 4.294065 4.653285 12.918538 2.574774 17 C 5.492393 3.693142 4.701736 12.209584 2.546597 18 C 1.376308 5.984713 7.752652 6.861463 4.433724 19 C 6.846914 5.213870 5.196288 14.214280 3.864318 20 C 6.827357 4.717726 5.237489 13.562339 3.841697 21 C 6.051995 2.196928 1.323246 12.283044 3.593652 22 C 2.313833 6.462468 7.935159 7.769895 4.806106 23 C 7.389033 5.365668 5.447605 14.484112 4.329446 24 C 2.452421 6.704180 8.605379 5.392099 5.544172 25 C 6.396800 1.322826 1.352472 11.742065 4.116344 26 C 3.741540 7.872283 9.663227 4.830549 6.828227 27 C 2.828038 6.526462 8.607404 4.831675 5.610343 28 C 4.875571 8.735128 10.594051 3.509015 7.928360 29 C 4.212727 7.539380 9.636784 3.509858 6.902624 30 C 5.068657 8.590285 10.586095 2.591064 7.965377 31 C 6.463134 9.723902 11.726010 1.162565 9.283258 32 H 3.327853 4.960025 6.081285 10.933326 2.142472 33 H 2.963527 2.729716 4.163199 9.454074 2.159293 34 H 4.058829 3.300632 3.916767 11.109256 2.193479 35 H 2.788129 5.285236 7.158652 9.303933 2.827150 36 H 4.057274 5.498989 6.957702 11.052929 2.764281 37 H 3.253089 6.381031 7.968080 10.129862 3.498753 38 H 3.782599 1.922945 4.052170 9.714880 1.932041 39 H 5.264605 3.544453 4.943689 11.507194 2.708017 40 H 7.579324 6.049201 5.749368 15.054174 4.727129 41 H 7.569101 5.295112 5.825809 13.971498 4.711786 42 H 6.403015 3.226026 2.152159 12.889588 4.002487 43 H 3.357720 7.319637 8.675944 7.741087 5.824847 44 H 7.100248 2.102367 2.149252 11.905123 4.950401 45 H 4.105069 8.272048 9.904651 5.631901 7.116554 46 H 2.446782 5.796842 7.957599 5.651584 4.833238 47 H 5.842281 9.677994 11.460573 3.491130 8.905629 48 H 4.842188 7.688825 9.846605 3.492782 7.233055 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901187 3.067796 0.000000 15 C 1.504566 2.904348 3.870114 2.485574 0.000000 16 C 3.156229 3.098078 1.395066 3.818049 4.486169 17 C 3.568260 3.636861 1.396242 3.626179 4.914317 18 C 3.671853 4.444975 5.903705 4.274700 2.218507 19 C 4.435866 4.400178 2.450247 4.836804 5.823823 20 C 4.742190 4.801621 2.440974 4.680283 6.167011 21 C 4.894828 2.531137 3.606654 6.109619 5.429630 22 C 3.911152 4.572705 6.187377 4.755301 2.436552 23 C 5.068813 5.083768 2.796136 5.176073 6.524920 24 C 4.937105 5.568897 7.040520 5.325694 3.581817 25 C 5.633713 3.474503 4.212385 6.559424 6.142381 26 C 6.166603 6.699137 8.332877 6.603240 4.727326 27 C 5.217129 5.830142 7.057425 5.365883 4.119317 28 C 7.357797 7.829652 9.436956 7.676782 5.974430 29 C 6.579119 7.097625 8.327148 6.637426 5.504344 30 C 7.539899 8.008523 9.439463 7.696298 6.304057 31 C 8.914088 9.331411 10.738659 9.001630 7.714350 32 H 1.094437 2.813851 2.631893 2.150312 2.107714 33 H 2.798851 1.093089 3.463272 4.147565 2.578103 34 H 2.761834 1.089980 2.830703 4.230453 3.120604 35 H 2.164542 4.181927 3.539037 1.090978 2.742198 36 H 2.170719 4.235408 2.693896 1.093007 3.440646 37 H 2.163160 4.699219 4.009219 1.093038 2.718562 38 H 3.219683 2.408841 2.728673 3.779486 3.745093 39 H 3.758317 3.870536 2.129938 3.639791 4.941124 40 H 5.146288 5.084518 3.426270 5.612977 6.464290 41 H 5.626456 5.709689 3.426319 5.387840 7.025088 42 H 5.084488 2.870896 3.915546 6.385473 5.613507 43 H 4.945540 5.449209 7.188815 5.796472 3.496614 44 H 6.481074 4.457462 5.009888 7.274359 6.979283 45 H 6.353310 6.867858 8.598606 6.913307 4.857713 46 H 4.563712 5.238305 6.214059 4.601252 3.711201 47 H 8.297504 8.728309 10.419848 8.653565 6.871320 48 H 7.042618 7.535534 8.578699 6.964321 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638457 6.812397 0.000000 19 C 1.384575 2.782637 7.996993 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738768 4.286977 6.822370 4.496008 4.968160 22 C 6.654561 7.289053 1.372883 8.007190 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913184 7.792712 1.469597 9.263342 9.160906 25 C 4.872965 4.317718 7.249473 5.538850 5.043205 26 C 9.123295 9.148832 2.509596 10.488295 10.514159 27 C 8.115587 7.575791 2.480454 9.415101 8.945827 28 C 10.319252 10.143263 3.778282 11.676392 11.521170 29 C 9.436322 8.743963 3.759877 10.718585 10.103325 30 C 10.464976 9.967250 4.270427 11.786432 11.340183 31 C 11.810355 11.184776 5.698906 13.117166 12.547712 32 H 2.737012 3.852667 4.305993 3.966688 4.819038 33 H 4.135342 4.487781 3.623204 5.466239 5.743390 34 H 2.891721 4.125677 4.780383 4.168579 5.119714 35 H 4.551935 3.838223 4.086940 5.570434 4.988472 36 H 3.353752 2.998930 5.341288 4.134727 3.840109 37 H 4.532380 4.627627 4.294397 5.493425 5.571664 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351530 1.084177 6.603576 3.866747 2.148513 40 H 2.152477 3.866009 8.649045 1.083426 3.410674 41 H 3.841999 2.165488 8.915738 3.400197 1.084112 42 H 3.668809 4.780943 7.095473 4.354126 5.341693 43 H 7.573025 8.328275 2.219346 8.915057 9.581340 44 H 5.759225 4.866046 7.954514 6.319973 5.496435 45 H 9.244679 9.539171 2.743428 10.612913 10.879287 46 H 7.354753 6.618003 2.667357 8.608583 7.975690 47 H 11.249566 11.172446 4.654133 12.615845 12.549393 48 H 9.777712 8.828059 4.627650 11.004640 10.153458 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037209 8.844630 0.000000 24 C 7.818846 2.537353 9.797080 0.000000 25 C 2.088739 7.657317 5.589391 7.946425 0.000000 26 C 8.862938 3.025482 11.097319 1.402697 9.064227 27 C 7.984625 3.773953 9.757043 1.402233 7.758590 28 C 9.902605 4.408293 12.201455 2.424119 9.891010 29 C 9.121978 4.955585 10.990914 2.424830 8.704884 30 C 10.024444 5.215433 12.158396 2.801036 9.731401 31 C 11.251940 6.620270 13.428513 4.229534 10.809375 32 H 4.930830 4.211478 4.838602 5.685552 6.023372 33 H 3.202860 3.816513 6.126076 4.650488 3.870171 34 H 2.644789 4.594467 5.109624 6.045794 4.134127 35 H 6.391995 4.863342 5.725949 4.887799 6.513148 36 H 6.129261 5.779493 4.314450 6.389371 6.559635 37 H 6.991324 4.636312 5.930457 5.351468 7.578925 38 H 3.677037 5.657210 5.118488 5.617430 3.140621 39 H 4.676573 7.271165 3.372597 7.414523 4.264844 40 H 5.005821 8.508701 2.162030 9.979211 6.286148 41 H 5.754890 9.427751 2.144408 9.833108 5.510603 42 H 1.081211 6.934978 5.133623 8.207286 3.148502 43 H 7.603478 1.080668 9.816028 2.946978 8.462070 44 H 3.134424 8.477105 6.176310 8.510945 1.081432 45 H 9.013469 2.728764 11.340497 2.164408 9.441438 46 H 7.379927 4.038000 8.852406 2.146097 7.047730 47 H 10.755475 5.068601 13.191474 3.407417 10.804137 48 H 9.450218 5.897566 11.144750 3.408387 8.807385 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137922 8.072445 7.516553 8.388428 33 H 5.725512 4.966927 6.828972 6.204622 7.040074 34 H 7.068887 6.511042 8.290257 7.818712 8.626428 35 H 6.226416 4.672853 7.165451 5.859247 7.012567 36 H 7.684402 6.353370 8.742044 7.592899 8.706720 37 H 6.512756 5.538092 7.608118 6.788581 7.732896 38 H 6.938084 5.278479 7.794414 6.355077 7.544652 39 H 8.800239 7.018364 9.686730 8.094067 9.376971 40 H 11.145373 10.239264 12.382383 11.570172 12.582152 41 H 11.211820 9.487220 12.145815 10.566716 11.856798 42 H 9.183074 8.533638 10.303067 9.726884 10.555307 43 H 2.918085 4.319904 4.253430 5.319741 5.296386 44 H 9.627901 8.173398 10.343161 8.998665 10.058109 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357849 3.258347 0.000000 34 H 9.988457 2.601626 1.779664 0.000000 35 H 8.253829 3.058795 4.256960 4.739251 0.000000 36 H 9.985162 2.498109 4.714011 4.523975 1.776346 37 H 9.041060 2.475311 4.855032 4.871368 1.774353 38 H 8.712672 4.031751 2.592360 3.460473 3.481577 39 H 10.525763 4.311672 4.524650 4.584618 3.532030 40 H 13.939625 4.492689 6.144237 4.648624 6.441882 41 H 13.001253 5.798412 6.596813 6.120343 5.549369 42 H 11.829031 4.890928 3.587052 2.544329 6.824872 43 H 6.630528 5.144575 4.654984 5.374497 5.920458 44 H 11.039434 6.955054 4.764171 5.186305 7.108647 45 H 4.580028 6.837086 5.912237 7.075703 6.696501 46 H 4.596278 5.570199 4.496142 6.015796 3.807089 47 H 2.674027 8.950325 7.709040 9.123491 8.187710 48 H 2.674470 8.045961 6.706596 8.351540 6.071899 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980838 4.814773 0.000000 39 H 3.154002 4.697134 2.411794 0.000000 40 H 4.939467 6.139857 6.048506 4.950082 0.000000 41 H 4.509786 6.277784 4.766567 2.499770 4.298833 42 H 6.393139 7.164727 4.507249 5.345651 4.643450 43 H 6.815848 5.598353 6.650651 8.331600 9.348615 44 H 7.243030 8.325244 3.664403 4.647510 7.102013 45 H 7.999377 6.733007 7.454320 9.302730 11.181023 46 H 5.516873 4.917062 4.383040 6.004430 9.485073 47 H 9.730294 8.526097 8.819279 10.742564 13.283886 48 H 7.835160 7.195791 6.452844 8.072266 11.914023 41 42 43 44 45 41 H 0.000000 42 H 6.217988 0.000000 43 H 10.472936 7.598086 0.000000 44 H 5.773464 4.165658 9.284038 0.000000 45 H 11.648924 9.211035 2.254681 10.087596 0.000000 46 H 8.470170 7.992417 4.791073 7.437546 4.296215 47 H 13.195942 11.108649 4.702318 11.263264 2.453246 48 H 10.512147 10.143989 6.341847 8.983051 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758339 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502929968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2463 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2051. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1637 1434. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 -0.000002948 -0.000001888 2 9 0.000000443 -0.000002154 -0.000000257 3 9 -0.000000221 0.000001401 0.000000442 4 8 -0.000000296 0.000001401 0.000000605 5 7 0.000000179 -0.000000974 0.000002991 6 7 0.000000042 -0.000000314 -0.000001460 7 7 -0.000000154 0.000000406 0.000003669 8 7 -0.000000031 -0.000001004 0.000005214 9 7 -0.000000364 0.000002153 -0.000000821 10 6 -0.000000060 0.000000160 0.000000256 11 6 0.000000127 -0.000000457 -0.000001504 12 6 0.000000213 -0.000001293 0.000001400 13 6 -0.000000019 0.000000415 0.000000369 14 6 -0.000000121 0.000001045 -0.000002589 15 6 0.000000223 -0.000000919 -0.000001697 16 6 0.000000095 -0.000000647 -0.000000208 17 6 -0.000000437 0.000001887 0.000000563 18 6 0.000000340 -0.000001151 -0.000001594 19 6 0.000000045 -0.000000410 0.000000000 20 6 -0.000000405 0.000002253 0.000000671 21 6 0.000000153 -0.000001674 0.000003764 22 6 0.000000531 -0.000002611 -0.000001952 23 6 -0.000000305 0.000001034 0.000000466 24 6 0.000000103 -0.000000448 -0.000001458 25 6 -0.000000172 0.000000328 0.000004925 26 6 0.000000285 -0.000001301 -0.000001701 27 6 -0.000000186 0.000001060 -0.000000974 28 6 0.000000235 -0.000000615 -0.000001551 29 6 -0.000000370 0.000001757 -0.000000859 30 6 -0.000000156 0.000000898 -0.000001084 31 6 -0.000000317 0.000001614 -0.000000907 32 1 0.000000298 -0.000001245 -0.000001854 33 1 0.000000224 -0.000001392 0.000001340 34 1 0.000000467 -0.000002266 0.000000939 35 1 -0.000000320 0.000001895 -0.000002271 36 1 -0.000000211 0.000001470 -0.000002547 37 1 -0.000000022 0.000000659 -0.000003789 38 1 -0.000000358 0.000001416 0.000001751 39 1 -0.000000573 0.000002793 0.000000816 40 1 0.000000279 -0.000001295 -0.000000199 41 1 -0.000000704 0.000003379 0.000000931 42 1 0.000000483 -0.000002776 0.000003454 43 1 0.000000769 -0.000003596 -0.000002127 44 1 -0.000000395 0.000001166 0.000005859 45 1 0.000000555 -0.000002465 -0.000002115 46 1 -0.000000311 0.000001715 -0.000000761 47 1 0.000000298 -0.000001280 -0.000001801 48 1 -0.000000567 0.000002929 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000034 Search for a local minimum. Step number 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 21 22 93 DE= 8.55D-11 DEPred=-2.37D-11 R=-3.61D+00 Trust test=-3.61D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00069 0.00140 0.00261 0.00366 0.00510 Eigenvalues --- 0.00578 0.00990 0.01250 0.01503 0.01547 Eigenvalues --- 0.01822 0.01937 0.01970 0.02076 0.02082 Eigenvalues --- 0.02137 0.02148 0.02170 0.02177 0.02194 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02250 Eigenvalues --- 0.02257 0.02270 0.02277 0.02309 0.02484 Eigenvalues --- 0.02523 0.02578 0.02938 0.03897 0.04203 Eigenvalues --- 0.04863 0.04974 0.05523 0.05618 0.05695 Eigenvalues --- 0.05897 0.05956 0.06606 0.06758 0.07029 Eigenvalues --- 0.07278 0.08274 0.08647 0.09447 0.12369 Eigenvalues --- 0.14536 0.15184 0.15874 0.15965 0.15981 Eigenvalues --- 0.16003 0.16004 0.16011 0.16012 0.16020 Eigenvalues --- 0.16060 0.16090 0.16177 0.17120 0.17479 Eigenvalues --- 0.17979 0.18863 0.20532 0.22037 0.22293 Eigenvalues --- 0.22743 0.22929 0.23447 0.23965 0.24250 Eigenvalues --- 0.24268 0.24689 0.24886 0.25006 0.25022 Eigenvalues --- 0.25214 0.25824 0.25946 0.26807 0.27590 Eigenvalues --- 0.28380 0.28876 0.29563 0.30326 0.31377 Eigenvalues --- 0.32908 0.33032 0.33977 0.34455 0.34512 Eigenvalues --- 0.34571 0.34661 0.34823 0.35117 0.35402 Eigenvalues --- 0.35414 0.35456 0.35481 0.35537 0.35564 Eigenvalues --- 0.35618 0.35690 0.35732 0.36065 0.36157 Eigenvalues --- 0.36413 0.41301 0.42251 0.42471 0.42866 Eigenvalues --- 0.42993 0.44452 0.45381 0.45666 0.46473 Eigenvalues --- 0.46780 0.47369 0.47615 0.47689 0.48048 Eigenvalues --- 0.49052 0.49437 0.50010 0.50474 0.52837 Eigenvalues --- 0.53550 0.54451 0.56437 0.57525 0.62323 Eigenvalues --- 0.64540 0.67279 1.26405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.72510811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57870 0.42130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 -0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96923 -0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 -0.00000 0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 -0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 -0.00000 0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 -0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 -0.00000 0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.373145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702327 2.570473 2 9 0 -3.564999 -1.114174 1.737625 3 9 0 -6.999094 -1.095567 -1.435153 4 8 0 -0.862144 0.280414 -1.255494 5 7 0 -2.126953 2.034445 0.725081 6 7 0 1.548481 -1.023540 0.234885 7 7 0 -1.823595 2.734436 -0.388033 8 7 0 -3.505514 3.733552 0.729325 9 7 0 8.645257 0.941862 -1.674432 10 6 0 -1.552605 -0.212116 -0.136552 11 6 0 -0.885703 -1.564377 0.263644 12 6 0 -1.427514 0.802200 1.023174 13 6 0 -3.028600 -0.454410 -0.474304 14 6 0 -0.803190 -2.516044 -0.930987 15 6 0 0.477802 -1.384743 0.873812 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505766 -0.248696 -1.770254 18 6 0 2.649116 -0.969157 1.059426 19 6 0 -5.297604 -1.112385 0.175620 20 6 0 -4.837409 -0.458852 -2.113372 21 6 0 -3.131522 2.640537 1.374637 22 6 0 2.401410 -1.305530 2.367211 23 6 0 -5.712465 -0.887616 -1.128201 24 6 0 3.944254 -0.567406 0.492920 25 6 0 -2.680144 3.741451 -0.342069 26 6 0 5.121815 -0.587513 1.254829 27 6 0 4.012594 -0.151041 -0.844326 28 6 0 6.331142 -0.200195 0.703333 29 6 0 5.217101 0.237925 -1.407370 30 6 0 6.385650 0.216264 -0.634576 31 6 0 7.631340 0.616205 -1.208086 32 1 0 -1.529123 -2.009808 1.028755 33 1 0 -0.369372 1.031726 1.173167 34 1 0 -1.842813 0.403440 1.948687 35 1 0 -0.146162 -2.103344 -1.697946 36 1 0 -1.793758 -2.677182 -1.363968 37 1 0 -0.405020 -3.482868 -0.612481 38 1 0 -1.058666 1.234930 -1.317597 39 1 0 -2.798053 0.078644 -2.523533 40 1 0 -5.985817 -1.448927 0.941723 41 1 0 -5.195618 -0.296156 -3.123578 42 1 0 -3.545616 2.261295 2.298605 43 1 0 3.084233 -1.338161 3.204189 44 1 0 -2.700301 4.504344 -1.108282 45 1 0 5.100819 -0.914034 2.289269 46 1 0 3.102722 -0.136452 -1.433693 47 1 0 7.236267 -0.220331 1.300807 48 1 0 5.259448 0.559871 -2.442486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600763 4.267208 6.291880 0.000000 5 N 5.063945 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330490 8.709492 3.119717 4.806285 7 N 5.921064 4.728923 6.523126 2.774726 1.349457 8 N 7.144555 4.951834 6.341172 4.780279 2.188015 9 N 9.346242 12.843666 15.778278 9.539585 11.090171 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090943 6.362330 2.389893 3.834729 12 C 3.661508 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088315 6.376611 2.815841 5.020146 15 C 1.747397 4.142900 7.830639 3.016976 4.300897 16 C 5.223973 1.350692 3.588875 3.734327 3.462164 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252697 9.966286 4.387394 5.651925 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649722 21 C 5.945894 3.797041 6.067249 4.199743 1.341055 22 C 1.710911 6.002586 10.142561 5.127377 5.861578 23 C 7.490148 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631325 11.124445 5.184323 6.609318 25 C 7.062635 5.355856 6.576086 4.014754 2.087749 26 C 4.699993 8.716146 12.426204 6.546967 7.726574 27 C 4.971360 8.063126 11.067903 4.911036 6.703240 28 C 6.074220 9.991933 13.530337 7.470699 8.748341 29 C 6.288586 9.425733 12.288791 6.081290 7.855569 30 C 6.761532 10.315659 13.472684 7.274625 8.810157 31 C 8.186046 11.705957 14.731983 8.500251 10.048523 32 H 2.768402 2.334405 6.068547 3.302691 4.099463 33 H 3.267970 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305130 6.347018 3.353151 2.058671 35 H 4.379796 4.946721 6.931620 2.527982 5.188052 36 H 4.785277 3.898740 5.440781 3.102749 5.164744 37 H 3.825531 4.595561 7.061006 3.845090 5.932526 38 H 5.197539 4.597214 6.382298 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934189 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446152 42 H 5.850911 3.421822 6.093930 4.874067 2.130738 43 H 2.446363 6.812728 11.102064 6.171097 6.684078 44 H 7.997367 6.357251 7.067211 4.608913 3.128953 45 H 4.430974 8.685665 12.661444 7.039103 7.961212 46 H 4.901271 7.447933 10.147246 3.990701 6.059918 47 H 6.773856 10.846987 14.522294 8.507037 9.648076 48 H 7.112381 9.906898 12.410763 6.241869 8.171094 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958251 2.252903 0.000000 9 N 7.607399 10.698832 12.696960 0.000000 10 C 3.226935 2.969655 4.486858 10.377529 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579284 2.425268 3.605171 10.428676 1.545785 13 C 4.666533 3.410018 4.383514 11.818156 1.533410 14 C 3.019467 5.376204 7.008327 10.088754 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294069 4.653275 12.918550 2.574774 17 C 5.492392 3.693144 4.701722 12.209584 2.546597 18 C 1.376308 5.984721 7.752671 6.861463 4.433727 19 C 6.846917 5.213874 5.196276 14.214288 3.864318 20 C 6.827355 4.717728 5.237473 13.562336 3.841697 21 C 6.052018 2.196928 1.323246 12.283111 3.593647 22 C 2.313833 6.462458 7.935160 7.769895 4.806102 23 C 7.389033 5.365671 5.447590 14.484113 4.329446 24 C 2.452421 6.704202 8.605415 5.392099 5.544179 25 C 6.396819 1.322826 1.352472 11.742129 4.116343 26 C 3.741540 7.872297 9.663258 4.830549 6.828232 27 C 2.828038 6.526506 8.607460 4.831675 5.610357 28 C 4.875571 8.735152 10.594095 3.509015 7.928368 29 C 4.212727 7.539431 9.636850 3.509857 6.902639 30 C 5.068657 8.590325 10.586154 2.591064 7.965390 31 C 6.463134 9.723949 11.726078 1.162565 9.283272 32 H 3.327852 4.960025 6.081279 10.933324 2.142473 33 H 2.963554 2.729713 4.163201 9.454122 2.159293 34 H 4.058850 3.300632 3.916767 11.109297 2.193480 35 H 2.788122 5.285241 7.158648 9.303917 2.827149 36 H 4.057268 5.498996 6.957694 11.052913 2.764282 37 H 3.253074 6.381035 7.968075 10.129832 3.498754 38 H 3.782605 1.922947 4.052168 9.714902 1.932041 39 H 5.264602 3.544455 4.943676 11.507191 2.708017 40 H 7.579328 6.049204 5.749357 15.054184 4.727129 41 H 7.569096 5.295114 5.825792 13.971489 4.711786 42 H 6.403039 3.226026 2.152159 12.889659 4.002480 43 H 3.357720 7.319623 8.675942 7.741087 5.824842 44 H 7.100264 2.102367 2.149252 11.905188 4.950400 45 H 4.105069 8.272048 9.904668 5.631901 7.116554 46 H 2.446782 5.796896 7.957660 5.651584 4.833257 47 H 5.842281 9.678013 11.460613 3.491130 8.905635 48 H 4.842188 7.688889 9.846684 3.492782 7.233074 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818041 4.486173 17 C 3.568261 3.636860 1.396242 3.626176 4.914315 18 C 3.671853 4.444990 5.903707 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823827 20 C 4.742191 4.801621 2.440974 4.680278 6.167010 21 C 4.894824 2.531137 3.606643 6.109612 5.429634 22 C 3.911152 4.572704 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568921 7.040525 5.325685 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166603 6.699155 8.332880 6.603234 4.727326 27 C 5.217128 5.830180 7.057433 5.365866 4.119317 28 C 7.357797 7.829677 9.436961 7.676773 5.974430 29 C 6.579119 7.097666 8.327156 6.637408 5.504344 30 C 7.539898 8.008558 9.439471 7.696284 6.304057 31 C 8.914087 9.331449 10.738667 9.001614 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612968 6.464294 41 H 5.626457 5.709689 3.426319 5.387836 7.025086 42 H 5.084483 2.870895 3.915532 6.385463 5.613512 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353310 6.867866 8.598607 6.913306 4.857713 46 H 4.563712 5.238349 6.214068 4.601230 3.711202 47 H 8.297504 8.728331 10.419852 8.653558 6.871320 48 H 7.042617 7.535581 8.578709 6.964299 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738758 4.286964 6.822392 4.495996 4.968145 22 C 6.654567 7.289049 1.372883 8.007196 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913193 7.792710 1.469597 9.263348 9.160903 25 C 4.872962 4.317712 7.249485 5.538847 5.043199 26 C 9.123303 9.148829 2.509596 10.488301 10.514156 27 C 8.115597 7.575791 2.480454 9.415107 8.945825 28 C 10.319261 10.143261 3.778282 11.676399 11.521166 29 C 9.436333 8.743963 3.759877 10.718592 10.103322 30 C 10.464987 9.967250 4.270427 11.786439 11.340180 31 C 11.810367 11.184776 5.698906 13.117174 12.547709 32 H 2.737015 3.852672 4.305993 3.966693 4.819044 33 H 4.135343 4.487780 3.623223 5.466240 5.743389 34 H 2.891723 4.125678 4.780401 4.168582 5.119715 35 H 4.551925 3.838214 4.086937 5.570422 4.988460 36 H 3.353740 2.998931 5.341284 4.134714 3.840106 37 H 4.532376 4.627627 4.294388 5.493420 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668793 4.780927 7.095498 4.354107 5.341673 43 H 7.573031 8.328271 2.219346 8.915065 9.581338 44 H 5.759224 4.866042 7.954524 6.319971 5.496431 45 H 9.244686 9.539167 2.743428 10.612919 10.879284 46 H 7.354763 6.618005 2.667358 8.608589 7.975688 47 H 11.249575 11.172443 4.654133 12.615852 12.549389 48 H 9.777724 8.828060 4.627650 11.004647 10.153455 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037195 8.844633 0.000000 24 C 7.818882 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589386 7.946453 0.000000 26 C 8.862970 3.025482 11.097320 1.402697 9.064248 27 C 7.984678 3.773953 9.757043 1.402233 7.758640 28 C 9.902647 4.408293 12.201456 2.424119 9.891043 29 C 9.122040 4.955585 10.990914 2.424830 8.704944 30 C 10.024500 5.215434 12.158397 2.801036 9.731451 31 C 11.252003 6.620270 13.428514 4.229534 10.809434 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202864 3.816509 6.126076 4.650519 3.870170 34 H 2.644789 4.594471 5.109626 6.045820 4.134127 35 H 6.391990 4.863345 5.725935 4.887791 6.513148 36 H 6.129250 5.779495 4.314441 6.389364 6.559636 37 H 6.991319 4.636315 5.930452 5.351450 7.578925 38 H 3.677035 5.657196 5.118488 5.617436 3.140621 39 H 4.676561 7.271157 3.372597 7.414517 4.264838 40 H 5.005810 8.508711 2.162030 9.979219 6.286145 41 H 5.754875 9.427748 2.144408 9.833102 5.510596 42 H 1.081211 6.934989 5.133603 8.207326 3.148502 43 H 7.603479 1.080668 9.816032 2.946978 8.462059 44 H 3.134424 8.477096 6.176307 8.510970 1.081432 45 H 9.013488 2.728764 11.340499 2.164408 9.441444 46 H 7.379985 4.038001 8.852407 2.146097 7.047789 47 H 10.755513 5.068601 13.191475 3.407417 10.804165 48 H 9.450289 5.897566 11.144750 3.408387 8.807459 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725534 4.966975 6.829002 6.204673 7.040116 34 H 7.068908 6.511079 8.290284 7.818753 8.626464 35 H 6.226411 4.672836 7.165443 5.859229 7.012553 36 H 7.684397 6.353356 8.742036 7.592883 8.706708 37 H 6.512744 5.538062 7.608101 6.788549 7.732870 38 H 6.938085 5.278501 7.794421 6.355102 7.544670 39 H 8.800232 7.018361 9.686724 8.094064 9.376966 40 H 11.145383 10.239272 12.382392 11.570181 12.582161 41 H 11.211813 9.487212 12.145808 10.566708 11.856790 42 H 9.183111 8.533693 10.303115 9.726947 10.555366 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627918 8.173447 10.343192 8.998725 10.058158 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357895 3.258343 0.000000 34 H 9.988496 2.601623 1.779663 0.000000 35 H 8.253814 3.058795 4.256967 4.739253 0.000000 36 H 9.985147 2.498108 4.714014 4.523972 1.776346 37 H 9.041031 2.475312 4.855035 4.871368 1.774353 38 H 8.712692 4.031751 2.592358 3.460473 3.481580 39 H 10.525759 4.311678 4.524648 4.584619 3.532024 40 H 13.939635 4.492692 6.144238 4.648626 6.441870 41 H 13.001244 5.798418 6.596812 6.120344 5.549357 42 H 11.829097 4.890918 3.587057 2.544329 6.824865 43 H 6.630528 5.144577 4.654976 5.374498 5.920462 44 H 11.039492 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837086 5.912246 7.075716 6.696502 46 H 4.596277 5.570198 4.496198 6.015837 3.807065 47 H 2.674027 8.950324 7.709065 9.123515 8.187705 48 H 2.674470 8.045960 6.706654 8.351585 6.071875 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154010 4.697137 2.411793 0.000000 40 H 4.939452 6.139850 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393122 7.164718 4.507246 5.345637 4.643432 43 H 6.815851 5.598359 6.650635 8.331591 9.348627 44 H 7.243033 8.325244 3.664403 4.647506 7.102012 45 H 7.999376 6.733003 7.454313 9.302722 11.181033 46 H 5.516855 4.917026 4.383072 6.004429 9.485080 47 H 9.730287 8.526083 8.819282 10.742557 13.283896 48 H 7.835141 7.195753 6.452878 8.072265 11.914031 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472933 7.598095 0.000000 44 H 5.773458 4.165658 9.284024 0.000000 45 H 11.648918 9.211061 2.254681 10.087599 0.000000 46 H 8.470163 7.992474 4.791074 7.437605 4.296215 47 H 13.195935 11.108694 4.702318 11.263288 2.453246 48 H 10.512139 10.144059 6.341847 8.983127 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498418362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3122 1662. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002922 -0.000002038 2 9 0.000000423 -0.000002116 -0.000000420 3 9 -0.000000304 0.000001387 0.000000440 4 8 -0.000000295 0.000001394 0.000000623 5 7 0.000000150 -0.000000947 0.000002861 6 7 0.000000072 -0.000000205 -0.000001411 7 7 -0.000000226 0.000000359 0.000003671 8 7 0.000000078 -0.000000899 0.000005128 9 7 -0.000000397 0.000002186 -0.000000792 10 6 -0.000000015 0.000000085 0.000000178 11 6 0.000000133 -0.000000358 -0.000001467 12 6 0.000000190 -0.000001210 0.000001346 13 6 -0.000000107 0.000000415 0.000000271 14 6 -0.000000128 0.000001005 -0.000002592 15 6 0.000000247 -0.000001040 -0.000001581 16 6 0.000000162 -0.000000696 0.000000064 17 6 -0.000000396 0.000001880 0.000000607 18 6 0.000000270 -0.000001153 -0.000001609 19 6 0.000000107 -0.000000394 0.000000067 20 6 -0.000000460 0.000002236 0.000000668 21 6 0.000000239 -0.000001710 0.000003827 22 6 0.000000595 -0.000002668 -0.000001946 23 6 -0.000000228 0.000001093 0.000000337 24 6 0.000000138 -0.000000462 -0.000001437 25 6 -0.000000215 0.000000255 0.000004986 26 6 0.000000317 -0.000001295 -0.000001736 27 6 -0.000000173 0.000001078 -0.000000999 28 6 0.000000172 -0.000000618 -0.000001594 29 6 -0.000000299 0.000001759 -0.000000803 30 6 -0.000000145 0.000000913 -0.000001114 31 6 -0.000000347 0.000001577 -0.000000907 32 1 0.000000293 -0.000001242 -0.000001851 33 1 0.000000242 -0.000001381 0.000001362 34 1 0.000000428 -0.000002323 0.000000990 35 1 -0.000000313 0.000001915 -0.000002274 36 1 -0.000000225 0.000001478 -0.000002554 37 1 -0.000000027 0.000000665 -0.000003786 38 1 -0.000000339 0.000001432 0.000001756 39 1 -0.000000574 0.000002763 0.000000825 40 1 0.000000250 -0.000001293 -0.000000193 41 1 -0.000000697 0.000003374 0.000000949 42 1 0.000000442 -0.000002775 0.000003521 43 1 0.000000776 -0.000003590 -0.000002129 44 1 -0.000000395 0.000001147 0.000005869 45 1 0.000000551 -0.000002480 -0.000002108 46 1 -0.000000327 0.000001716 -0.000000761 47 1 0.000000300 -0.000001277 -0.000001800 48 1 -0.000000575 0.000002940 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000016 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 21 22 94 DE= -5.68D-11 DEPred=-1.37D-11 R= 4.14D+00 Trust test= 4.14D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00066 0.00230 0.00263 0.00360 0.00522 Eigenvalues --- 0.00566 0.00992 0.01259 0.01501 0.01546 Eigenvalues --- 0.01820 0.01922 0.01975 0.02076 0.02080 Eigenvalues --- 0.02137 0.02148 0.02170 0.02176 0.02195 Eigenvalues --- 0.02196 0.02209 0.02212 0.02240 0.02250 Eigenvalues --- 0.02258 0.02271 0.02277 0.02307 0.02485 Eigenvalues --- 0.02522 0.02581 0.02939 0.03894 0.04271 Eigenvalues --- 0.04879 0.04968 0.05520 0.05614 0.05693 Eigenvalues --- 0.05894 0.05948 0.06615 0.06760 0.07031 Eigenvalues --- 0.07291 0.08243 0.08602 0.09453 0.12302 Eigenvalues --- 0.14243 0.15043 0.15834 0.15958 0.15980 Eigenvalues --- 0.16003 0.16004 0.16011 0.16012 0.16016 Eigenvalues --- 0.16059 0.16092 0.16175 0.17048 0.17429 Eigenvalues --- 0.17950 0.18867 0.20372 0.21976 0.22293 Eigenvalues --- 0.22712 0.22863 0.23419 0.23910 0.24174 Eigenvalues --- 0.24271 0.24641 0.24908 0.25006 0.25022 Eigenvalues --- 0.25208 0.25819 0.25960 0.26821 0.27529 Eigenvalues --- 0.28373 0.28872 0.29581 0.30260 0.31251 Eigenvalues --- 0.32919 0.32972 0.33883 0.34454 0.34508 Eigenvalues --- 0.34568 0.34651 0.34832 0.35093 0.35396 Eigenvalues --- 0.35409 0.35457 0.35481 0.35501 0.35562 Eigenvalues --- 0.35596 0.35675 0.35722 0.36040 0.36069 Eigenvalues --- 0.36392 0.41277 0.42253 0.42465 0.42853 Eigenvalues --- 0.43005 0.44308 0.45357 0.45667 0.46466 Eigenvalues --- 0.46774 0.47257 0.47612 0.47690 0.47961 Eigenvalues --- 0.49038 0.49415 0.49599 0.50468 0.52891 Eigenvalues --- 0.53534 0.54417 0.56408 0.57450 0.61988 Eigenvalues --- 0.64463 0.67211 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.15916982D-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= 6.59399664D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 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2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00381 D104 -3.13138 -0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.291925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702358 2.570467 2 9 0 -3.564993 -1.114158 1.737634 3 9 0 -6.999104 -1.095556 -1.435127 4 8 0 -0.862145 0.280393 -1.255508 5 7 0 -2.126934 2.034445 0.725060 6 7 0 1.548476 -1.023545 0.234886 7 7 0 -1.823580 2.734425 -0.388062 8 7 0 -3.505478 3.733565 0.729304 9 7 0 8.645241 0.941916 -1.674409 10 6 0 -1.552603 -0.212126 -0.136560 11 6 0 -0.885708 -1.564387 0.263643 12 6 0 -1.427501 0.802197 1.023159 13 6 0 -3.028602 -0.454415 -0.474303 14 6 0 -0.803198 -2.516061 -0.930984 15 6 0 0.477798 -1.384757 0.873810 16 6 0 -3.962324 -0.889764 0.466358 17 6 0 -3.505773 -0.248708 -1.770252 18 6 0 2.649112 -0.969169 1.059426 19 6 0 -5.297606 -1.112371 0.175638 20 6 0 -4.837419 -0.458859 -2.113362 21 6 0 -3.131490 2.640552 1.374621 22 6 0 2.401408 -1.305557 2.367208 23 6 0 -5.712472 -0.887611 -1.128182 24 6 0 3.944248 -0.567407 0.492924 25 6 0 -2.680120 3.741448 -0.342098 26 6 0 5.121814 -0.587543 1.254825 27 6 0 4.012580 -0.151000 -0.844309 28 6 0 6.331138 -0.200211 0.703334 29 6 0 5.217086 0.237979 -1.407348 30 6 0 6.385639 0.216290 -0.634562 31 6 0 7.631326 0.616247 -1.208068 32 1 0 -1.529129 -2.009812 1.028756 33 1 0 -0.369357 1.031717 1.173144 34 1 0 -1.842798 0.403446 1.948676 35 1 0 -0.146167 -2.103367 -1.697944 36 1 0 -1.793766 -2.677196 -1.363966 37 1 0 -0.405034 -3.482885 -0.612474 38 1 0 -1.058663 1.234909 -1.317618 39 1 0 -2.798061 0.078622 -2.523537 40 1 0 -5.985817 -1.448903 0.941747 41 1 0 -5.195631 -0.296170 -3.123567 42 1 0 -3.545579 2.261321 2.298597 43 1 0 3.084231 -1.338194 3.204185 44 1 0 -2.700277 4.504334 -1.108317 45 1 0 5.100823 -0.914098 2.289253 46 1 0 3.102705 -0.136389 -1.433670 47 1 0 7.236267 -0.220370 1.300801 48 1 0 5.259427 0.559959 -2.442455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743883 4.675455 0.000000 4 O 4.600775 4.267208 6.291881 0.000000 5 N 5.063961 3.606525 6.180725 2.932412 0.000000 6 N 2.560063 5.330481 8.709492 3.119715 4.806268 7 N 5.921083 4.728921 6.523124 2.774724 1.349457 8 N 7.144570 4.951837 6.341182 4.780281 2.188015 9 N 9.346241 12.843648 15.778279 9.539575 11.090123 10 C 3.853434 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661523 2.958338 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088321 6.376617 2.815838 5.020146 15 C 1.747397 4.142895 7.830638 3.016980 4.300895 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250055 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252687 9.966285 4.387397 5.651913 19 C 6.530854 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133426 4.649724 21 C 5.945908 3.797045 6.067258 4.199745 1.341055 22 C 1.710911 6.002578 10.142558 5.127386 5.861582 23 C 7.490145 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631313 11.124445 5.184322 6.609294 25 C 7.062653 5.355856 6.576089 4.014754 2.087749 26 C 4.699993 8.716137 12.426205 6.546973 7.726565 27 C 4.971359 8.063109 11.067901 4.911022 6.703188 28 C 6.074219 9.991922 13.530337 7.470701 8.748323 29 C 6.288585 9.425715 12.288791 6.081275 7.855512 30 C 6.761531 10.315643 13.472684 7.274618 8.810117 31 C 8.186045 11.705940 14.731983 8.500242 10.048478 32 H 2.768400 2.334405 6.068542 3.302691 4.099465 33 H 3.267990 3.890440 7.435181 2.589534 2.072515 34 H 3.397292 2.305128 6.347017 3.353151 2.058671 35 H 4.379789 4.946727 6.931631 2.527980 5.188051 36 H 4.785270 3.898750 5.440789 3.102742 5.164745 37 H 3.825518 4.595565 7.061010 3.845088 5.932526 38 H 5.197555 4.597214 6.382297 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323011 3.850849 40 H 6.934183 2.570191 2.607899 5.836987 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446155 42 H 5.850921 3.421829 6.093944 4.874070 2.130738 43 H 2.446363 6.812719 11.102060 6.171108 6.684085 44 H 7.997386 6.357250 7.067212 4.608913 3.128953 45 H 4.430974 8.685659 12.661444 7.039115 7.961224 46 H 4.901270 7.447913 10.147244 3.990675 6.059848 47 H 6.773856 10.846977 14.522295 8.507042 9.648067 48 H 7.112380 9.906877 12.410762 6.241846 8.171021 6 7 8 9 10 6 N 0.000000 7 N 5.087353 0.000000 8 N 6.958232 2.252903 0.000000 9 N 7.607399 10.698785 12.696894 0.000000 10 C 3.226928 2.969653 4.486860 10.377515 0.000000 11 C 2.493709 4.447933 5.928603 10.043734 1.559975 12 C 3.579266 2.425268 3.605171 10.428640 1.545785 13 C 4.666529 3.410016 4.383521 11.818147 1.533410 14 C 3.019474 5.376201 7.008330 10.088770 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517281 4.294066 4.653281 12.918539 2.574774 17 C 5.492392 3.693143 4.701731 12.209583 2.546597 18 C 1.376308 5.984714 7.752656 6.861462 4.433724 19 C 6.846914 5.213871 5.196284 14.214280 3.864318 20 C 6.827356 4.717727 5.237484 13.562337 3.841697 21 C 6.051998 2.196928 1.323246 12.283052 3.593650 22 C 2.313833 6.462468 7.935162 7.769894 4.806106 23 C 7.389032 5.365669 5.447600 14.484111 4.329446 24 C 2.452421 6.704182 8.605385 5.392099 5.544172 25 C 6.396803 1.322826 1.352472 11.742071 4.116343 26 C 3.741539 7.872295 9.663245 4.830548 6.828231 27 C 2.828039 6.526454 8.607398 4.831675 5.610340 28 C 4.875570 8.735139 10.594069 3.509015 7.928363 29 C 4.212728 7.539373 9.636780 3.509858 6.902621 30 C 5.068657 8.590288 10.586102 2.591064 7.965378 31 C 6.463134 9.723905 11.726018 1.162565 9.283259 32 H 3.327853 4.960025 6.081283 10.933326 2.142472 33 H 2.963531 2.729715 4.163200 9.454079 2.159292 34 H 4.058832 3.300632 3.916767 11.109260 2.193480 35 H 2.788128 5.285237 7.158650 9.303932 2.827150 36 H 4.057273 5.498992 6.957700 11.052928 2.764282 37 H 3.253087 6.381032 7.968078 10.129860 3.498754 38 H 3.782599 1.922945 4.052169 9.714880 1.932041 39 H 5.264604 3.544455 4.943685 11.507192 2.708017 40 H 7.579324 6.049202 5.749364 15.054174 4.727129 41 H 7.569099 5.295113 5.825804 13.971495 4.711786 42 H 6.403019 3.226026 2.152159 12.889597 4.002485 43 H 3.357720 7.319635 8.675946 7.741086 5.824847 44 H 7.100250 2.102367 2.149252 11.905128 4.950400 45 H 4.105067 8.272067 9.904678 5.631901 7.116560 46 H 2.446784 5.796823 7.957581 5.651584 4.833232 47 H 5.842280 9.678011 11.460598 3.491130 8.905634 48 H 4.842189 7.688811 9.846593 3.492782 7.233051 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901187 3.067795 0.000000 15 C 1.504566 2.904348 3.870114 2.485574 0.000000 16 C 3.156229 3.098078 1.395066 3.818047 4.486170 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444978 5.903705 4.274699 2.218507 19 C 4.435866 4.400179 2.450247 4.836802 5.823824 20 C 4.742190 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606650 6.109616 5.429630 22 C 3.911152 4.572706 6.187377 4.755301 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937105 5.568900 7.040520 5.325693 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142381 26 C 6.166602 6.699147 8.332879 6.603234 4.727325 27 C 5.217130 5.830138 7.057422 5.365887 4.119317 28 C 7.357797 7.829661 9.436958 7.676777 5.974429 29 C 6.579120 7.097622 8.327145 6.637430 5.504344 30 C 7.539899 8.008526 9.439463 7.696297 6.304057 31 C 8.914088 9.331415 10.738659 9.001629 7.714350 32 H 1.094437 2.813850 2.631893 2.150312 2.107714 33 H 2.798851 1.093089 3.463272 4.147566 2.578104 34 H 2.761834 1.089980 2.830704 4.230453 3.120605 35 H 2.164542 4.181928 3.539036 1.090978 2.742198 36 H 2.170719 4.235409 2.693896 1.093007 3.440646 37 H 2.163160 4.699219 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779487 3.745092 39 H 3.758317 3.870536 2.129939 3.639792 4.941123 40 H 5.146288 5.084518 3.426270 5.612975 6.464291 41 H 5.626456 5.709689 3.426319 5.387839 7.025087 42 H 5.084486 2.870895 3.915541 6.385470 5.613508 43 H 4.945540 5.449209 7.188815 5.796473 3.496614 44 H 6.481074 4.457462 5.009887 7.274359 6.979283 45 H 6.353308 6.867873 8.598611 6.913297 4.857712 46 H 4.563714 5.238294 6.214053 4.601262 3.711202 47 H 8.297503 8.728322 10.419852 8.653558 6.871319 48 H 7.042620 7.535527 8.578694 6.964328 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638458 6.812397 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738764 4.286973 6.822375 4.496003 4.968155 22 C 6.654563 7.289053 1.372883 8.007191 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913185 7.792711 1.469597 9.263342 9.160905 25 C 4.872963 4.317716 7.249475 5.538848 5.043203 26 C 9.123299 9.148833 2.509596 10.488298 10.514160 27 C 8.115585 7.575787 2.480454 9.415099 8.945824 28 C 10.319255 10.143264 3.778282 11.676394 11.521170 29 C 9.436321 8.743959 3.759877 10.718583 10.103321 30 C 10.464977 9.967249 4.270427 11.786432 11.340182 31 C 11.810356 11.184774 5.698906 13.117166 12.547710 32 H 2.737012 3.852668 4.305993 3.966689 4.819039 33 H 4.135342 4.487781 3.623208 5.466239 5.743389 34 H 2.891722 4.125678 4.780386 4.168580 5.119715 35 H 4.551932 3.838221 4.086940 5.570431 4.988469 36 H 3.353750 2.998931 5.341287 4.134724 3.840108 37 H 4.532380 4.627627 4.294395 5.493424 5.571663 38 H 4.015975 2.897300 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603574 3.866747 2.148513 40 H 2.152477 3.866009 8.649046 1.083426 3.410674 41 H 3.841999 2.165488 8.915737 3.400197 1.084112 42 H 3.668804 4.780938 7.095478 4.354119 5.341687 43 H 7.573027 8.328274 2.219346 8.915059 9.581340 44 H 5.759224 4.866045 7.954516 6.319972 5.496434 45 H 9.244684 9.539173 2.743428 10.612917 10.879289 46 H 7.354748 6.617997 2.667358 8.608579 7.975685 47 H 11.249571 11.172448 4.654133 12.615848 12.549394 48 H 9.777708 8.828053 4.627650 11.004637 10.153452 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037204 8.844631 0.000000 24 C 7.818853 2.537353 9.797079 0.000000 25 C 2.088739 7.657318 5.589389 7.946429 0.000000 26 C 8.862955 3.025483 11.097320 1.402697 9.064242 27 C 7.984620 3.773953 9.757040 1.402233 7.758582 28 C 9.902621 4.408293 12.201456 2.424119 9.891025 29 C 9.121975 4.955585 10.990911 2.424830 8.704878 30 C 10.024451 5.215433 12.158395 2.801035 9.731406 31 C 11.251947 6.620270 13.428512 4.229534 10.809380 32 H 4.930828 4.211479 4.838603 5.685552 6.023371 33 H 3.202862 3.816514 6.126076 4.650493 3.870171 34 H 2.644789 4.594469 5.109625 6.045797 4.134127 35 H 6.391993 4.863342 5.725945 4.887798 6.513148 36 H 6.129258 5.779493 4.314448 6.389370 6.559635 37 H 6.991323 4.636311 5.930456 5.351465 7.578925 38 H 3.677036 5.657208 5.118488 5.617430 3.140621 39 H 4.676569 7.271164 3.372597 7.414521 4.264842 40 H 5.005817 8.508704 2.162030 9.979212 6.286146 41 H 5.754886 9.427751 2.144408 9.833106 5.510601 42 H 1.081211 6.934983 5.133616 8.207293 3.148502 43 H 7.603480 1.080668 9.816029 2.946977 8.462069 44 H 3.134424 8.477105 6.176309 8.510948 1.081432 45 H 9.013494 2.728765 11.340500 2.164408 9.441461 46 H 7.379912 4.038000 8.852402 2.146097 7.047710 47 H 10.755497 5.068601 13.191476 3.407417 10.804159 48 H 9.450208 5.897565 11.144745 3.408387 8.807370 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137923 8.072445 7.516554 8.388428 33 H 5.725524 4.966922 6.828983 6.204619 7.040078 34 H 7.068897 6.511039 8.290266 7.818710 8.626432 35 H 6.226410 4.672858 7.165446 5.859251 7.012566 36 H 7.684397 6.353374 8.742040 7.592903 8.706720 37 H 6.512746 5.538097 7.608109 6.788585 7.732893 38 H 6.938089 5.278472 7.794419 6.355072 7.544653 39 H 8.800240 7.018360 9.686730 8.094063 9.376969 40 H 11.145377 10.239263 12.382385 11.570171 12.582152 41 H 11.211819 9.487215 12.145814 10.566712 11.856795 42 H 9.183092 8.533635 10.303085 9.726882 10.555315 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627916 8.173389 10.343176 8.998657 10.058113 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357854 3.258346 0.000000 34 H 9.988461 2.601626 1.779663 0.000000 35 H 8.253828 3.058795 4.256961 4.739252 0.000000 36 H 9.985161 2.498109 4.714011 4.523975 1.776346 37 H 9.041057 2.475312 4.855033 4.871368 1.774353 38 H 8.712672 4.031751 2.592359 3.460473 3.481578 39 H 10.525760 4.311673 4.524649 4.584619 3.532028 40 H 13.939625 4.492689 6.144237 4.648625 6.441879 41 H 13.001250 5.798413 6.596813 6.120344 5.549365 42 H 11.829040 4.890925 3.587054 2.544329 6.824870 43 H 6.630527 5.144576 4.654984 5.374498 5.920459 44 H 11.039439 6.955053 4.764171 5.186305 7.108646 45 H 4.580028 6.837084 5.912256 7.075718 6.696492 46 H 4.596278 5.570201 4.496128 6.015787 3.807100 47 H 2.674027 8.950324 7.709056 9.123503 8.187703 48 H 2.674470 8.045963 6.706588 8.351534 6.071906 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980840 4.814773 0.000000 39 H 3.154004 4.697135 2.411794 0.000000 40 H 4.939464 6.139856 6.048506 4.950082 0.000000 41 H 4.509786 6.277784 4.766568 2.499769 4.298833 42 H 6.393134 7.164724 4.507248 5.345647 4.643444 43 H 6.815848 5.598353 6.650648 8.331598 9.348618 44 H 7.243030 8.325243 3.664403 4.647509 7.102012 45 H 7.999368 6.732990 7.454329 9.302732 11.181028 46 H 5.516882 4.917076 4.383025 6.004422 9.485069 47 H 9.730287 8.526084 8.819287 10.742565 13.283890 48 H 7.835167 7.195800 6.452834 8.072260 11.914020 41 42 43 44 45 41 H 0.000000 42 H 6.217982 0.000000 43 H 10.472936 7.598091 0.000000 44 H 5.773462 4.165658 9.284037 0.000000 45 H 11.648924 9.211061 2.254684 10.087619 0.000000 46 H 8.470164 7.992404 4.791072 7.437525 4.296215 47 H 13.195942 11.108672 4.702319 11.263285 2.453247 48 H 10.512141 10.143980 6.341845 8.983034 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1503448005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3443 3147. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3501 3266. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002989 -0.000001955 2 9 0.000000434 -0.000002152 -0.000000264 3 9 -0.000000241 0.000001393 0.000000439 4 8 -0.000000287 0.000001363 0.000000613 5 7 0.000000040 -0.000000985 0.000003094 6 7 0.000000053 -0.000000293 -0.000001488 7 7 -0.000000074 0.000000291 0.000003586 8 7 -0.000000005 -0.000001121 0.000005222 9 7 -0.000000345 0.000002179 -0.000000836 10 6 -0.000000066 0.000000119 0.000000235 11 6 0.000000086 -0.000000412 -0.000001481 12 6 0.000000235 -0.000001255 0.000001355 13 6 -0.000000095 0.000000411 0.000000301 14 6 -0.000000121 0.000001011 -0.000002606 15 6 0.000000249 -0.000000928 -0.000001627 16 6 0.000000063 -0.000000642 -0.000000244 17 6 -0.000000365 0.000001879 0.000000658 18 6 0.000000259 -0.000001185 -0.000001599 19 6 0.000000130 -0.000000402 0.000000051 20 6 -0.000000443 0.000002248 0.000000670 21 6 0.000000237 -0.000001612 0.000003736 22 6 0.000000525 -0.000002607 -0.000001878 23 6 -0.000000292 0.000001049 0.000000454 24 6 0.000000131 -0.000000439 -0.000001466 25 6 -0.000000265 0.000000465 0.000005026 26 6 0.000000405 -0.000001275 -0.000001679 27 6 -0.000000166 0.000001092 -0.000001106 28 6 0.000000211 -0.000000567 -0.000001689 29 6 -0.000000205 0.000001735 -0.000000737 30 6 -0.000000048 0.000000943 -0.000001176 31 6 -0.000000594 0.000001504 -0.000000763 32 1 0.000000329 -0.000001236 -0.000001862 33 1 0.000000235 -0.000001383 0.000001359 34 1 0.000000454 -0.000002279 0.000000946 35 1 -0.000000314 0.000001907 -0.000002272 36 1 -0.000000199 0.000001483 -0.000002535 37 1 -0.000000029 0.000000667 -0.000003788 38 1 -0.000000360 0.000001450 0.000001738 39 1 -0.000000566 0.000002787 0.000000823 40 1 0.000000272 -0.000001296 -0.000000208 41 1 -0.000000715 0.000003381 0.000000920 42 1 0.000000490 -0.000002746 0.000003401 43 1 0.000000780 -0.000003581 -0.000002131 44 1 -0.000000382 0.000001158 0.000005847 45 1 0.000000539 -0.000002458 -0.000002095 46 1 -0.000000325 0.000001691 -0.000000751 47 1 0.000000265 -0.000001271 -0.000001792 48 1 -0.000000593 0.000002903 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005847 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000048 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 21 22 95 DE= 1.32D-11 DEPred=-4.29D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00092 0.00111 0.00264 0.00369 0.00509 Eigenvalues --- 0.00577 0.00989 0.01250 0.01507 0.01545 Eigenvalues --- 0.01822 0.01935 0.01970 0.02076 0.02081 Eigenvalues --- 0.02137 0.02149 0.02172 0.02176 0.02194 Eigenvalues --- 0.02199 0.02209 0.02212 0.02239 0.02247 Eigenvalues --- 0.02257 0.02270 0.02277 0.02308 0.02484 Eigenvalues --- 0.02522 0.02577 0.02940 0.03889 0.04297 Eigenvalues --- 0.04869 0.04973 0.05525 0.05619 0.05698 Eigenvalues --- 0.05897 0.05948 0.06618 0.06760 0.07036 Eigenvalues --- 0.07340 0.08237 0.08662 0.09437 0.12372 Eigenvalues --- 0.14632 0.15218 0.15809 0.15957 0.15979 Eigenvalues --- 0.16003 0.16004 0.16010 0.16012 0.16018 Eigenvalues --- 0.16057 0.16097 0.16175 0.17099 0.17484 Eigenvalues --- 0.17948 0.18851 0.20478 0.22052 0.22309 Eigenvalues --- 0.22744 0.23040 0.23437 0.23932 0.24270 Eigenvalues --- 0.24327 0.24684 0.24883 0.25005 0.25024 Eigenvalues --- 0.25195 0.25820 0.25965 0.26830 0.27650 Eigenvalues --- 0.28419 0.28944 0.29574 0.30396 0.31238 Eigenvalues --- 0.32873 0.33051 0.34145 0.34457 0.34523 Eigenvalues --- 0.34573 0.34660 0.34822 0.35110 0.35395 Eigenvalues --- 0.35409 0.35440 0.35484 0.35549 0.35582 Eigenvalues --- 0.35601 0.35666 0.35756 0.36064 0.36126 Eigenvalues --- 0.36471 0.41394 0.42452 0.42584 0.42911 Eigenvalues --- 0.42988 0.44634 0.45413 0.45671 0.46469 Eigenvalues --- 0.46778 0.47270 0.47613 0.47696 0.47984 Eigenvalues --- 0.49083 0.49443 0.49841 0.50539 0.52897 Eigenvalues --- 0.53534 0.54560 0.56390 0.57521 0.62307 Eigenvalues --- 0.64418 0.67265 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.37669880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26053 0.73947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 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0.00000 -0.00000 0.00000 0.00000 -3.14011 D97 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 -0.00000 -0.00000 3.13810 D101 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D102 0.01068 -0.00000 -0.00000 -0.00000 -0.00000 0.01068 D103 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D104 -3.13138 -0.00000 -0.00000 -0.00000 -0.00000 -3.13138 D105 3.13810 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 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 0.000020 0.000004 NO Predicted change in Energy=-1.564718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702351 2.570466 2 9 0 -3.564995 -1.114167 1.737629 3 9 0 -6.999101 -1.095558 -1.435138 4 8 0 -0.862145 0.280403 -1.255503 5 7 0 -2.126941 2.034444 0.725072 6 7 0 1.548478 -1.023543 0.234884 7 7 0 -1.823587 2.734430 -0.388046 8 7 0 -3.505491 3.733560 0.729321 9 7 0 8.645248 0.941893 -1.674418 10 6 0 -1.552604 -0.212121 -0.136558 11 6 0 -0.885706 -1.564383 0.263640 12 6 0 -1.427506 0.802196 1.023166 13 6 0 -3.028602 -0.454412 -0.474304 14 6 0 -0.803195 -2.516052 -0.930990 15 6 0 0.477799 -1.384753 0.873808 16 6 0 -3.962325 -0.889768 0.466353 17 6 0 -3.505770 -0.248700 -1.770253 18 6 0 2.649113 -0.969166 1.059425 19 6 0 -5.297605 -1.112376 0.175630 20 6 0 -4.837416 -0.458853 -2.113366 21 6 0 -3.131501 2.640545 1.374633 22 6 0 2.401408 -1.305550 2.367207 23 6 0 -5.712470 -0.887611 -1.128190 24 6 0 3.944250 -0.567407 0.492922 25 6 0 -2.680129 3.741450 -0.342079 26 6 0 5.121810 -0.587512 1.254832 27 6 0 4.012589 -0.151036 -0.844322 28 6 0 6.331136 -0.200186 0.703339 29 6 0 5.217096 0.237937 -1.407363 30 6 0 6.385644 0.216279 -0.634568 31 6 0 7.631332 0.616229 -1.208075 32 1 0 -1.529127 -2.009812 1.028751 33 1 0 -0.369362 1.031718 1.173154 34 1 0 -1.842803 0.403441 1.948681 35 1 0 -0.146164 -2.103355 -1.697948 36 1 0 -1.793763 -2.677187 -1.363972 37 1 0 -0.405029 -3.482877 -0.612483 38 1 0 -1.058665 1.234919 -1.317608 39 1 0 -2.798059 0.078635 -2.523535 40 1 0 -5.985817 -1.448913 0.941737 41 1 0 -5.195627 -0.296159 -3.123571 42 1 0 -3.545590 2.261308 2.298607 43 1 0 3.084231 -1.338187 3.204184 44 1 0 -2.700287 4.504341 -1.108295 45 1 0 5.100815 -0.914035 2.289271 46 1 0 3.102719 -0.136449 -1.433690 47 1 0 7.236261 -0.220320 1.300814 48 1 0 5.259442 0.559888 -2.442478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600771 4.267208 6.291880 0.000000 5 N 5.063955 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330484 8.709492 3.119716 4.806274 7 N 5.921075 4.728921 6.523124 2.774725 1.349457 8 N 7.144563 4.951836 6.341180 4.780281 2.188015 9 N 9.346242 12.843655 15.778279 9.539580 11.090143 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661517 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915801 4.088320 6.376615 2.815839 5.020146 15 C 1.747397 4.142897 7.830638 3.016979 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252690 9.966286 4.387397 5.651916 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133425 4.649724 21 C 5.945901 3.797043 6.067256 4.199745 1.341055 22 C 1.710911 6.002580 10.142558 5.127383 5.861580 23 C 7.490146 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631318 11.124445 5.184323 6.609303 25 C 7.062646 5.355856 6.576088 4.014755 2.087750 26 C 4.699993 8.716137 12.426203 6.546967 7.726558 27 C 4.971360 8.063119 11.067904 4.911033 6.703220 28 C 6.074220 9.991924 13.530336 7.470698 8.748321 29 C 6.288586 9.425725 12.288793 6.081286 7.855545 30 C 6.761532 10.315650 13.472684 7.274622 8.810133 31 C 8.186046 11.705947 14.731983 8.500246 10.048497 32 H 2.768400 2.334405 6.068544 3.302691 4.099465 33 H 3.267982 3.890440 7.435181 2.589533 2.072515 34 H 3.397286 2.305129 6.347018 3.353151 2.058671 35 H 4.379791 4.946726 6.931628 2.527981 5.188052 36 H 4.785273 3.898747 5.440787 3.102744 5.164744 37 H 3.825523 4.595564 7.061008 3.845089 5.932526 38 H 5.197550 4.597214 6.382296 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323011 3.850849 40 H 6.934184 2.570191 2.607898 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850915 3.421827 6.093942 4.874070 2.130738 43 H 2.446362 6.812722 11.102061 6.171104 6.684082 44 H 7.997378 6.357250 7.067212 4.608913 3.128953 45 H 4.430974 8.685656 12.661442 7.039105 7.961200 46 H 4.901271 7.447926 10.147248 3.990697 6.059898 47 H 6.773856 10.846977 14.522293 8.507036 9.648056 48 H 7.112381 9.906890 12.410766 6.241863 8.171068 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958239 2.252903 0.000000 9 N 7.607399 10.698805 12.696921 0.000000 10 C 3.226931 2.969653 4.486860 10.377521 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579272 2.425268 3.605171 10.428655 1.545785 13 C 4.666531 3.410017 4.383519 11.818151 1.533410 14 C 3.019471 5.376202 7.008330 10.088763 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294067 4.653279 12.918544 2.574774 17 C 5.492393 3.693143 4.701729 12.209584 2.546597 18 C 1.376308 5.984717 7.752661 6.861463 4.433725 19 C 6.846915 5.213871 5.196282 14.214283 3.864318 20 C 6.827356 4.717727 5.237481 13.562337 3.841697 21 C 6.052005 2.196928 1.323246 12.283076 3.593650 22 C 2.313833 6.462464 7.935159 7.769895 4.806104 23 C 7.389033 5.365669 5.447597 14.484112 4.329446 24 C 2.452421 6.704190 8.605396 5.392099 5.544175 25 C 6.396809 1.322826 1.352472 11.742096 4.116343 26 C 3.741541 7.872286 9.663237 4.830548 6.828228 27 C 2.828038 6.526488 8.607437 4.831675 5.610351 28 C 4.875571 8.735136 10.594067 3.509015 7.928362 29 C 4.212727 7.539409 9.636820 3.509857 6.902632 30 C 5.068657 8.590304 10.586123 2.591064 7.965383 31 C 6.463134 9.723925 11.726043 1.162565 9.283264 32 H 3.327853 4.960025 6.081282 10.933325 2.142472 33 H 2.963539 2.729714 4.163200 9.454096 2.159292 34 H 4.058838 3.300632 3.916767 11.109275 2.193480 35 H 2.788125 5.285239 7.158651 9.303924 2.827150 36 H 4.057271 5.498993 6.957698 11.052921 2.764282 37 H 3.253082 6.381033 7.968078 10.129848 3.498754 38 H 3.782602 1.922946 4.052169 9.714891 1.932041 39 H 5.264603 3.544454 4.943684 11.507192 2.708017 40 H 7.579326 6.049202 5.749362 15.054178 4.727129 41 H 7.569098 5.295113 5.825802 13.971493 4.711786 42 H 6.403025 3.226026 2.152159 12.889621 4.002484 43 H 3.357720 7.319631 8.675944 7.741087 5.824845 44 H 7.100256 2.102367 2.149252 11.905154 4.950400 45 H 4.105070 8.272041 9.904649 5.631900 7.116552 46 H 2.446781 5.796878 7.957639 5.651584 4.833250 47 H 5.842281 9.677997 11.460584 3.491130 8.905630 48 H 4.842188 7.688863 9.846652 3.492782 7.233066 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486171 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444982 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894826 2.531137 3.606648 6.109615 5.429631 22 C 3.911152 4.572704 6.187376 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176069 6.524920 24 C 4.937105 5.568907 7.040522 5.325690 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166603 6.699142 8.332877 6.603240 4.727326 27 C 5.217128 5.830163 7.057430 5.365872 4.119317 28 C 7.357797 7.829660 9.436957 7.676780 5.974430 29 C 6.579119 7.097647 8.327153 6.637416 5.504344 30 C 7.539898 8.008539 9.439467 7.696291 6.304057 31 C 8.914088 9.331429 10.738663 9.001622 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230453 3.120606 35 H 2.164542 4.181929 3.539034 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408842 2.728672 3.779488 3.745092 39 H 3.758317 3.870536 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612973 6.464292 41 H 5.626456 5.709689 3.426319 5.387838 7.025087 42 H 5.084485 2.870895 3.915539 6.385468 5.613509 43 H 4.945540 5.449206 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353311 6.867856 8.598605 6.913311 4.857714 46 H 4.563711 5.238333 6.214065 4.601237 3.711201 47 H 8.297505 8.728315 10.419848 8.653565 6.871320 48 H 7.042617 7.535561 8.578705 6.964307 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638460 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738763 4.286971 6.822380 4.496002 4.968153 22 C 6.654564 7.289051 1.372883 8.007192 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913188 7.792711 1.469597 9.263344 9.160905 25 C 4.872963 4.317715 7.249479 5.538848 5.043202 26 C 9.123298 9.148830 2.509596 10.488297 10.514157 27 C 8.115593 7.575792 2.480454 9.415105 8.945827 28 C 10.319255 10.143261 3.778282 11.676395 11.521167 29 C 9.436328 8.743964 3.759877 10.718589 10.103324 30 C 10.464981 9.967250 4.270427 11.786435 11.340182 31 C 11.810361 11.184775 5.698906 13.117169 12.547710 32 H 2.737013 3.852669 4.305993 3.966690 4.819040 33 H 4.135342 4.487780 3.623212 5.466239 5.743389 34 H 2.891722 4.125678 4.780391 4.168581 5.119715 35 H 4.551931 3.838219 4.086939 5.570429 4.988467 36 H 3.353747 2.998930 5.341286 4.134721 3.840107 37 H 4.532378 4.627627 4.294393 5.493423 5.571663 38 H 4.015975 2.897298 4.925028 5.070322 4.216758 39 H 3.351530 1.084177 6.603573 3.866747 2.148513 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668801 4.780936 7.095484 4.354117 5.341684 43 H 7.573028 8.328273 2.219346 8.915061 9.581339 44 H 5.759224 4.866044 7.954519 6.319971 5.496433 45 H 9.244681 9.539167 2.743428 10.612914 10.879284 46 H 7.354760 6.618006 2.667357 8.608588 7.975691 47 H 11.249569 11.172443 4.654134 12.615847 12.549390 48 H 9.777719 8.828061 4.627650 11.004645 10.153457 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037202 8.844631 0.000000 24 C 7.818863 2.537353 9.797080 0.000000 25 C 2.088739 7.657315 5.589389 7.946438 0.000000 26 C 8.862948 3.025482 11.097319 1.402697 9.064232 27 C 7.984655 3.773954 9.757044 1.402233 7.758620 28 C 9.902620 4.408293 12.201455 2.424119 9.891021 29 C 9.122011 4.955586 10.990915 2.424830 8.704918 30 C 10.024470 5.215434 12.158396 2.801036 9.731425 31 C 11.251969 6.620270 13.428513 4.229534 10.809403 32 H 4.930827 4.211479 4.838604 5.685552 6.023371 33 H 3.202862 3.816511 6.126076 4.650502 3.870171 34 H 2.644789 4.594468 5.109626 6.045805 4.134127 35 H 6.391993 4.863343 5.725943 4.887795 6.513149 36 H 6.129256 5.779494 4.314446 6.389368 6.559635 37 H 6.991322 4.636313 5.930454 5.351460 7.578925 38 H 3.677036 5.657204 5.118487 5.617434 3.140621 39 H 4.676568 7.271161 3.372597 7.414520 4.264842 40 H 5.005815 8.508706 2.162030 9.979215 6.286146 41 H 5.754884 9.427749 2.144408 9.833105 5.510600 42 H 1.081211 6.934982 5.133614 8.207304 3.148502 43 H 7.603479 1.080668 9.816030 2.946978 8.462065 44 H 3.134424 8.477101 6.176308 8.510957 1.081432 45 H 9.013469 2.728764 11.340497 2.164408 9.441432 46 H 7.379964 4.038001 8.852408 2.146097 7.047769 47 H 10.755486 5.068601 13.191473 3.407417 10.804143 48 H 9.450259 5.897567 11.144751 3.408387 8.807429 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072446 7.516552 8.388427 33 H 5.725518 4.966953 6.828982 6.204649 7.040093 34 H 7.068893 6.511062 8.290266 7.818733 8.626444 35 H 6.226415 4.672842 7.165449 5.859236 7.012560 36 H 7.684402 6.353361 8.742042 7.592889 8.706714 37 H 6.512754 5.538075 7.608113 6.788563 7.732884 38 H 6.938082 5.278494 7.794416 6.355093 7.544661 39 H 8.800235 7.018364 9.686726 8.094067 9.376968 40 H 11.145377 10.239269 12.382387 11.570177 12.582156 41 H 11.211816 9.487217 12.145811 10.566713 11.856794 42 H 9.183086 8.533668 10.303085 9.726917 10.555334 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627904 8.173428 10.343172 8.998700 10.058133 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357870 3.258345 0.000000 34 H 9.988474 2.601625 1.779663 0.000000 35 H 8.253821 3.058795 4.256963 4.739252 0.000000 36 H 9.985154 2.498109 4.714012 4.523974 1.776346 37 H 9.041046 2.475312 4.855033 4.871368 1.774353 38 H 8.712682 4.031751 2.592359 3.460473 3.481579 39 H 10.525760 4.311674 4.524649 4.584619 3.532027 40 H 13.939629 4.492690 6.144238 4.648626 6.441877 41 H 13.001248 5.798414 6.596813 6.120344 5.549363 42 H 11.829062 4.890923 3.587055 2.544328 6.824869 43 H 6.630528 5.144576 4.654980 5.374497 5.920459 44 H 11.039462 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837087 5.912234 7.075703 6.696505 46 H 4.596277 5.570198 4.496176 6.015820 3.807071 47 H 2.674027 8.950325 7.709046 9.123497 8.187710 48 H 2.674470 8.045960 6.706628 8.351565 6.071883 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154005 4.697135 2.411792 0.000000 40 H 4.939461 6.139854 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766566 2.499769 4.298833 42 H 6.393131 7.164722 4.507248 5.345645 4.643441 43 H 6.815849 5.598356 6.650645 8.331596 9.348621 44 H 7.243031 8.325244 3.664403 4.647509 7.102011 45 H 7.999380 6.733012 7.454313 9.302725 11.181027 46 H 5.516860 4.917038 4.383063 6.004431 9.485078 47 H 9.730293 8.526096 8.819277 10.742559 13.283890 48 H 7.835147 7.195768 6.452866 8.072267 11.914028 41 42 43 44 45 41 H 0.000000 42 H 6.217980 0.000000 43 H 10.472934 7.598090 0.000000 44 H 5.773461 4.165658 9.284032 0.000000 45 H 11.648920 9.211038 2.254680 10.087589 0.000000 46 H 8.470168 7.992452 4.791074 7.437586 4.296215 47 H 13.195937 11.108662 4.702318 11.263268 2.453246 48 H 10.512144 10.144029 6.341848 8.983098 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500797457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2947. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2947. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 230. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002932 -0.000002007 2 9 0.000000431 -0.000002125 -0.000000361 3 9 -0.000000281 0.000001392 0.000000441 4 8 -0.000000292 0.000001384 0.000000600 5 7 0.000000166 -0.000000899 0.000002803 6 7 0.000000072 -0.000000258 -0.000001406 7 7 -0.000000213 0.000000402 0.000003671 8 7 0.000000022 -0.000000906 0.000005137 9 7 -0.000000389 0.000002172 -0.000000799 10 6 0.000000002 0.000000103 0.000000234 11 6 0.000000144 -0.000000371 -0.000001480 12 6 0.000000210 -0.000001245 0.000001346 13 6 -0.000000060 0.000000425 0.000000264 14 6 -0.000000131 0.000001022 -0.000002591 15 6 0.000000234 -0.000000992 -0.000001614 16 6 0.000000154 -0.000000698 0.000000044 17 6 -0.000000439 0.000001891 0.000000549 18 6 0.000000317 -0.000001139 -0.000001600 19 6 0.000000011 -0.000000399 -0.000000011 20 6 -0.000000455 0.000002232 0.000000690 21 6 0.000000198 -0.000001721 0.000003873 22 6 0.000000582 -0.000002645 -0.000001959 23 6 -0.000000208 0.000001083 0.000000385 24 6 0.000000110 -0.000000464 -0.000001449 25 6 -0.000000134 0.000000186 0.000004983 26 6 0.000000302 -0.000001295 -0.000001741 27 6 -0.000000186 0.000001071 -0.000000970 28 6 0.000000172 -0.000000622 -0.000001590 29 6 -0.000000317 0.000001761 -0.000000803 30 6 -0.000000121 0.000000915 -0.000001112 31 6 -0.000000344 0.000001591 -0.000000910 32 1 0.000000293 -0.000001253 -0.000001848 33 1 0.000000226 -0.000001379 0.000001361 34 1 0.000000427 -0.000002310 0.000000984 35 1 -0.000000318 0.000001909 -0.000002271 36 1 -0.000000228 0.000001474 -0.000002554 37 1 -0.000000024 0.000000662 -0.000003790 38 1 -0.000000337 0.000001444 0.000001758 39 1 -0.000000572 0.000002769 0.000000833 40 1 0.000000272 -0.000001294 -0.000000185 41 1 -0.000000693 0.000003375 0.000000952 42 1 0.000000432 -0.000002775 0.000003524 43 1 0.000000776 -0.000003591 -0.000002131 44 1 -0.000000404 0.000001157 0.000005866 45 1 0.000000553 -0.000002485 -0.000002104 46 1 -0.000000318 0.000001724 -0.000000764 47 1 0.000000301 -0.000001289 -0.000001795 48 1 -0.000000579 0.000002943 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000016 Search for a local minimum. Step number 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 21 22 96 DE= -2.05D-11 DEPred=-1.56D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00218 0.00280 0.00358 0.00517 Eigenvalues --- 0.00569 0.00993 0.01252 0.01502 0.01548 Eigenvalues --- 0.01821 0.01930 0.01975 0.02076 0.02081 Eigenvalues --- 0.02137 0.02148 0.02169 0.02177 0.02195 Eigenvalues --- 0.02197 0.02209 0.02212 0.02240 0.02251 Eigenvalues --- 0.02261 0.02272 0.02277 0.02308 0.02484 Eigenvalues --- 0.02522 0.02577 0.02940 0.03898 0.04264 Eigenvalues --- 0.04888 0.04970 0.05521 0.05615 0.05693 Eigenvalues --- 0.05910 0.05951 0.06609 0.06758 0.07042 Eigenvalues --- 0.07274 0.08268 0.08604 0.09459 0.12324 Eigenvalues --- 0.14240 0.15099 0.15872 0.15967 0.15980 Eigenvalues --- 0.16003 0.16005 0.16010 0.16012 0.16019 Eigenvalues --- 0.16061 0.16090 0.16184 0.17084 0.17471 Eigenvalues --- 0.17973 0.18892 0.20542 0.21965 0.22308 Eigenvalues --- 0.22709 0.22871 0.23426 0.23938 0.24161 Eigenvalues --- 0.24275 0.24651 0.24911 0.25007 0.25029 Eigenvalues --- 0.25219 0.25827 0.25956 0.26838 0.27533 Eigenvalues --- 0.28424 0.28858 0.29616 0.30249 0.31332 Eigenvalues --- 0.32961 0.33047 0.33858 0.34454 0.34504 Eigenvalues --- 0.34571 0.34666 0.34841 0.35102 0.35399 Eigenvalues --- 0.35419 0.35462 0.35483 0.35499 0.35568 Eigenvalues --- 0.35614 0.35679 0.35730 0.36059 0.36103 Eigenvalues --- 0.36392 0.41323 0.42248 0.42478 0.42892 Eigenvalues --- 0.42999 0.44325 0.45349 0.45675 0.46464 Eigenvalues --- 0.46772 0.47260 0.47615 0.47690 0.47998 Eigenvalues --- 0.49048 0.49415 0.49678 0.50452 0.52949 Eigenvalues --- 0.53550 0.54452 0.56458 0.57481 0.62028 Eigenvalues --- 0.64560 0.67286 1.26500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.41966218D-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: 0.67961 0.32039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 -0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 -0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 -0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 0.00000 0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 -0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 -0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 -0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 -0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 0.00000 2.05589 A44 2.09336 0.00000 -0.00000 0.00000 0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 -0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 -0.00000 0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.510880D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702328 2.570474 2 9 0 -3.565000 -1.114172 1.737626 3 9 0 -6.999094 -1.095568 -1.435153 4 8 0 -0.862143 0.280412 -1.255494 5 7 0 -2.126952 2.034446 0.725079 6 7 0 1.548480 -1.023540 0.234886 7 7 0 -1.823594 2.734436 -0.388035 8 7 0 -3.505512 3.733553 0.729322 9 7 0 8.645255 0.941865 -1.674431 10 6 0 -1.552605 -0.212116 -0.136552 11 6 0 -0.885704 -1.564377 0.263646 12 6 0 -1.427514 0.802200 1.023174 13 6 0 -3.028600 -0.454411 -0.474304 14 6 0 -0.803190 -2.516045 -0.930985 15 6 0 0.477801 -1.384743 0.873813 16 6 0 -3.962325 -0.889772 0.466348 17 6 0 -3.505765 -0.248697 -1.770254 18 6 0 2.649116 -0.969158 1.059426 19 6 0 -5.297604 -1.112385 0.175621 20 6 0 -4.837409 -0.458853 -2.113372 21 6 0 -3.131521 2.640539 1.374634 22 6 0 2.401411 -1.305531 2.367212 23 6 0 -5.712465 -0.887617 -1.128200 24 6 0 3.944254 -0.567406 0.492920 25 6 0 -2.680143 3.741451 -0.342072 26 6 0 5.121816 -0.587521 1.254827 27 6 0 4.012592 -0.151034 -0.844323 28 6 0 6.331143 -0.200202 0.703331 29 6 0 5.217099 0.237933 -1.407367 30 6 0 6.385649 0.216265 -0.634575 31 6 0 7.631338 0.616208 -1.208086 32 1 0 -1.529124 -2.009807 1.028757 33 1 0 -0.369372 1.031726 1.173166 34 1 0 -1.842812 0.403441 1.948687 35 1 0 -0.146162 -2.103346 -1.697944 36 1 0 -1.793758 -2.677184 -1.363966 37 1 0 -0.405021 -3.482869 -0.612479 38 1 0 -1.058665 1.234928 -1.317598 39 1 0 -2.798052 0.078642 -2.523533 40 1 0 -5.985817 -1.448926 0.941724 41 1 0 -5.195617 -0.296159 -3.123578 42 1 0 -3.545615 2.261298 2.298603 43 1 0 3.084233 -1.338162 3.204189 44 1 0 -2.700299 4.504344 -1.108286 45 1 0 5.100822 -0.914048 2.289264 46 1 0 3.102719 -0.136439 -1.433688 47 1 0 7.236269 -0.220343 1.300803 48 1 0 5.259444 0.559886 -2.442482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743888 4.675455 0.000000 4 O 4.600764 4.267208 6.291880 0.000000 5 N 5.063946 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330490 8.709491 3.119716 4.806285 7 N 5.921065 4.728923 6.523127 2.774726 1.349457 8 N 7.144556 4.951834 6.341173 4.780279 2.188015 9 N 9.346241 12.843665 15.778277 9.539583 11.090168 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090943 6.362330 2.389893 3.834729 12 C 3.661510 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376611 2.815841 5.020146 15 C 1.747397 4.142900 7.830639 3.016976 4.300897 16 C 5.223973 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252697 9.966286 4.387394 5.651925 19 C 6.530859 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945896 3.797041 6.067250 4.199743 1.341055 22 C 1.710911 6.002587 10.142561 5.127377 5.861579 23 C 7.490148 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631326 11.124445 5.184323 6.609317 25 C 7.062637 5.355856 6.576087 4.014754 2.087749 26 C 4.699993 8.716147 12.426205 6.546968 7.726576 27 C 4.971360 8.063125 11.067901 4.911033 6.703234 28 C 6.074220 9.991934 13.530336 7.470700 8.748342 29 C 6.288586 9.425732 12.288790 6.081287 7.855563 30 C 6.761532 10.315659 13.472683 7.274624 8.810155 31 C 8.186046 11.705956 14.731981 8.500249 10.048520 32 H 2.768402 2.334405 6.068547 3.302691 4.099463 33 H 3.267971 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305131 6.347018 3.353151 2.058671 35 H 4.379795 4.946722 6.931619 2.527982 5.188052 36 H 4.785276 3.898740 5.440781 3.102749 5.164744 37 H 3.825530 4.595561 7.061005 3.845090 5.932527 38 H 5.197540 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323010 3.850847 40 H 6.934190 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446153 42 H 5.850912 3.421822 6.093931 4.874067 2.130738 43 H 2.446363 6.812729 11.102064 6.171097 6.684080 44 H 7.997368 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685667 12.661445 7.039105 7.961219 46 H 4.901271 7.447931 10.147244 3.990696 6.059908 47 H 6.773856 10.846988 14.522294 8.507038 9.648080 48 H 7.112381 9.906896 12.410761 6.241865 8.171084 6 7 8 9 10 6 N 0.000000 7 N 5.087366 0.000000 8 N 6.958250 2.252903 0.000000 9 N 7.607399 10.698828 12.696955 0.000000 10 C 3.226934 2.969655 4.486858 10.377528 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579283 2.425268 3.605171 10.428674 1.545785 13 C 4.666532 3.410018 4.383515 11.818155 1.533410 14 C 3.019467 5.376204 7.008327 10.088755 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294069 4.653275 12.918549 2.574774 17 C 5.492392 3.693144 4.701723 12.209583 2.546597 18 C 1.376308 5.984721 7.752671 6.861462 4.433727 19 C 6.846917 5.213874 5.196277 14.214286 3.864318 20 C 6.827354 4.717729 5.237474 13.562334 3.841697 21 C 6.052017 2.196928 1.323246 12.283108 3.593647 22 C 2.313833 6.462459 7.935161 7.769894 4.806103 23 C 7.389033 5.365672 5.447591 14.484112 4.329446 24 C 2.452421 6.704201 8.605414 5.392098 5.544179 25 C 6.396818 1.322826 1.352472 11.742125 4.116343 26 C 3.741540 7.872300 9.663262 4.830548 6.828232 27 C 2.828039 6.526499 8.607453 4.831674 5.610355 28 C 4.875571 8.735154 10.594096 3.509015 7.928368 29 C 4.212727 7.539424 9.636843 3.509857 6.902637 30 C 5.068657 8.590322 10.586151 2.591064 7.965388 31 C 6.463134 9.723945 11.726074 1.162565 9.283271 32 H 3.327852 4.960026 6.081280 10.933324 2.142473 33 H 2.963552 2.729713 4.163201 9.454119 2.159293 34 H 4.058849 3.300632 3.916767 11.109295 2.193480 35 H 2.788122 5.285241 7.158648 9.303917 2.827149 36 H 4.057268 5.498996 6.957694 11.052914 2.764283 37 H 3.253074 6.381035 7.968075 10.129833 3.498754 38 H 3.782604 1.922947 4.052168 9.714900 1.932041 39 H 5.264601 3.544455 4.943677 11.507189 2.708017 40 H 7.579328 6.049205 5.749358 15.054183 4.727129 41 H 7.569096 5.295115 5.825793 13.971487 4.711786 42 H 6.403038 3.226026 2.152159 12.889655 4.002480 43 H 3.357720 7.319624 8.675944 7.741087 5.824843 44 H 7.100263 2.102367 2.149252 11.905182 4.950400 45 H 4.105069 8.272055 9.904675 5.631900 7.116556 46 H 2.446783 5.796885 7.957649 5.651584 4.833252 47 H 5.842281 9.678017 11.460617 3.491130 8.905636 48 H 4.842188 7.688878 9.846672 3.492781 7.233071 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818041 4.486173 17 C 3.568261 3.636860 1.396242 3.626176 4.914315 18 C 3.671853 4.444990 5.903707 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823827 20 C 4.742190 4.801621 2.440974 4.680278 6.167010 21 C 4.894824 2.531137 3.606643 6.109612 5.429634 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176065 6.524921 24 C 4.937105 5.568920 7.040524 5.325685 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166602 6.699157 8.332881 6.603233 4.727326 27 C 5.217129 5.830175 7.057431 5.365868 4.119317 28 C 7.357797 7.829678 9.436961 7.676772 5.974430 29 C 6.579119 7.097662 8.327154 6.637410 5.504344 30 C 7.539898 8.008556 9.439470 7.696284 6.304057 31 C 8.914087 9.331447 10.738666 9.001615 7.714350 32 H 1.094437 2.813848 2.631897 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639792 4.941120 40 H 5.146288 5.084519 3.426270 5.612968 6.464294 41 H 5.626457 5.709689 3.426319 5.387836 7.025086 42 H 5.084483 2.870895 3.915532 6.385463 5.613512 43 H 4.945540 5.449205 7.188815 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353310 6.867871 8.598609 6.913303 4.857713 46 H 4.563712 5.238342 6.214065 4.601235 3.711202 47 H 8.297503 8.728333 10.419853 8.653556 6.871320 48 H 7.042618 7.535575 8.578706 6.964303 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812395 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738758 4.286965 6.822392 4.495996 4.968146 22 C 6.654568 7.289050 1.372883 8.007197 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792709 1.469597 9.263348 9.160903 25 C 4.872963 4.317713 7.249485 5.538847 5.043200 26 C 9.123304 9.148829 2.509596 10.488302 10.514156 27 C 8.115596 7.575789 2.480454 9.415106 8.945823 28 C 10.319261 10.143261 3.778282 11.676400 11.521166 29 C 9.436332 8.743961 3.759877 10.718590 10.103320 30 C 10.464986 9.967248 4.270427 11.786438 11.340179 31 C 11.810366 11.184774 5.698906 13.117173 12.547707 32 H 2.737015 3.852672 4.305994 3.966693 4.819044 33 H 4.135343 4.487780 3.623222 5.466240 5.743389 34 H 2.891723 4.125678 4.780401 4.168582 5.119715 35 H 4.551925 3.838213 4.086937 5.570422 4.988460 36 H 3.353740 2.998931 5.341284 4.134714 3.840105 37 H 4.532376 4.627626 4.294388 5.493420 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603569 3.866747 2.148513 40 H 2.152476 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668794 4.780927 7.095498 4.354108 5.341674 43 H 7.573032 8.328271 2.219346 8.915065 9.581339 44 H 5.759224 4.866043 7.954523 6.319972 5.496432 45 H 9.244687 9.539168 2.743428 10.612920 10.879285 46 H 7.354761 6.618002 2.667358 8.608587 7.975685 47 H 11.249576 11.172444 4.654133 12.615853 12.549390 48 H 9.777721 8.828057 4.627650 11.004645 10.153452 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037196 8.844633 0.000000 24 C 7.818882 2.537353 9.797080 0.000000 25 C 2.088739 7.657312 5.589387 7.946451 0.000000 26 C 8.862973 3.025483 11.097321 1.402697 9.064251 27 C 7.984672 3.773953 9.757042 1.402233 7.758633 28 C 9.902649 4.408293 12.201456 2.424119 9.891045 29 C 9.122033 4.955585 10.990913 2.424830 8.704936 30 C 10.024497 5.215433 12.158396 2.801036 9.731448 31 C 11.251999 6.620270 13.428513 4.229534 10.809429 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202864 3.816510 6.126076 4.650518 3.870171 34 H 2.644789 4.594473 5.109626 6.045820 4.134127 35 H 6.391990 4.863345 5.725935 4.887791 6.513148 36 H 6.129251 5.779495 4.314441 6.389364 6.559636 37 H 6.991319 4.636315 5.930452 5.351450 7.578925 38 H 3.677035 5.657197 5.118488 5.617436 3.140621 39 H 4.676561 7.271157 3.372597 7.414516 4.264839 40 H 5.005811 8.508711 2.162030 9.979219 6.286146 41 H 5.754876 9.427748 2.144408 9.833101 5.510597 42 H 1.081211 6.934990 5.133604 8.207325 3.148502 43 H 7.603481 1.080668 9.816032 2.946978 8.462060 44 H 3.134424 8.477097 6.176308 8.510969 1.081432 45 H 9.013495 2.728764 11.340500 2.164408 9.441451 46 H 7.379975 4.038001 8.852404 2.146097 7.047776 47 H 10.755518 5.068601 13.191476 3.407417 10.804169 48 H 9.450279 5.897566 11.144747 3.408387 8.807447 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725537 4.966969 6.829003 6.204668 7.040114 34 H 7.068911 6.511075 8.290286 7.818749 8.626463 35 H 6.226410 4.672839 7.165442 5.859231 7.012554 36 H 7.684396 6.353358 8.742035 7.592885 8.706708 37 H 6.512742 5.538066 7.608099 6.788553 7.732871 38 H 6.938086 5.278496 7.794422 6.355098 7.544668 39 H 8.800232 7.018359 9.686723 8.094062 9.376965 40 H 11.145384 10.239271 12.382393 11.570179 12.582161 41 H 11.211813 9.487211 12.145807 10.566706 11.856789 42 H 9.183115 8.533687 10.303117 9.726940 10.555364 43 H 2.918085 4.319904 4.253430 5.319741 5.296386 44 H 9.627921 8.173440 10.343193 8.998716 10.058155 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357893 3.258343 0.000000 34 H 9.988494 2.601623 1.779663 0.000000 35 H 8.253814 3.058795 4.256967 4.739253 0.000000 36 H 9.985148 2.498108 4.714014 4.523973 1.776346 37 H 9.041032 2.475313 4.855035 4.871368 1.774353 38 H 8.712690 4.031751 2.592358 3.460473 3.481580 39 H 10.525757 4.311678 4.524648 4.584619 3.532023 40 H 13.939634 4.492692 6.144238 4.648627 6.441870 41 H 13.001242 5.798418 6.596812 6.120344 5.549356 42 H 11.829094 4.890919 3.587057 2.544328 6.824865 43 H 6.630527 5.144577 4.654977 5.374500 5.920462 44 H 11.039488 6.955053 4.764170 5.186305 7.108647 45 H 4.580028 6.837086 5.912252 7.075721 6.696499 46 H 4.596277 5.570198 4.496189 6.015830 3.807070 47 H 2.674027 8.950324 7.709069 9.123518 8.187702 48 H 2.674469 8.045960 6.706646 8.351580 6.071879 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154010 4.697136 2.411792 0.000000 40 H 4.939452 6.139850 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393123 7.164718 4.507246 5.345637 4.643433 43 H 6.815851 5.598358 6.650636 8.331591 9.348627 44 H 7.243033 8.325244 3.664403 4.647506 7.102013 45 H 7.999373 6.732998 7.454316 9.302723 11.181034 46 H 5.516859 4.917034 4.383064 6.004425 9.485078 47 H 9.730285 8.526080 8.819284 10.742557 13.283897 48 H 7.835144 7.195759 6.452872 8.072262 11.914029 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472933 7.598097 0.000000 44 H 5.773459 4.165658 9.284025 0.000000 45 H 11.648918 9.211068 2.254682 10.087606 0.000000 46 H 8.470161 7.992465 4.791073 7.437592 4.296215 47 H 13.195934 11.108698 4.702319 11.263293 2.453246 48 H 10.512136 10.144050 6.341847 8.983114 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498718392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3206 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3386 448. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002949 -0.000002095 2 9 0.000000453 -0.000002121 -0.000000361 3 9 -0.000000245 0.000001399 0.000000467 4 8 -0.000000312 0.000001394 0.000000591 5 7 0.000000263 -0.000000869 0.000002617 6 7 0.000000103 -0.000000207 -0.000001435 7 7 -0.000000355 0.000000401 0.000003740 8 7 -0.000000057 -0.000000755 0.000005128 9 7 -0.000000345 0.000002198 -0.000000814 10 6 0.000000066 0.000000082 0.000000253 11 6 0.000000136 -0.000000312 -0.000001466 12 6 0.000000180 -0.000001218 0.000001393 13 6 -0.000000035 0.000000445 0.000000190 14 6 -0.000000114 0.000001004 -0.000002596 15 6 0.000000181 -0.000001054 -0.000001522 16 6 0.000000111 -0.000000723 0.000000123 17 6 -0.000000466 0.000001883 0.000000527 18 6 0.000000319 -0.000001146 -0.000001582 19 6 0.000000023 -0.000000397 0.000000013 20 6 -0.000000465 0.000002222 0.000000726 21 6 0.000000250 -0.000001808 0.000003967 22 6 0.000000597 -0.000002658 -0.000001954 23 6 -0.000000242 0.000001106 0.000000288 24 6 0.000000110 -0.000000463 -0.000001452 25 6 0.000000016 0.000000048 0.000004931 26 6 0.000000318 -0.000001291 -0.000001739 27 6 -0.000000166 0.000001072 -0.000000996 28 6 0.000000179 -0.000000582 -0.000001653 29 6 -0.000000245 0.000001746 -0.000000767 30 6 -0.000000060 0.000000946 -0.000001144 31 6 -0.000000526 0.000001522 -0.000000832 32 1 0.000000287 -0.000001244 -0.000001849 33 1 0.000000200 -0.000001385 0.000001359 34 1 0.000000429 -0.000002325 0.000000980 35 1 -0.000000317 0.000001913 -0.000002269 36 1 -0.000000235 0.000001478 -0.000002557 37 1 -0.000000030 0.000000662 -0.000003784 38 1 -0.000000323 0.000001448 0.000001754 39 1 -0.000000570 0.000002752 0.000000840 40 1 0.000000259 -0.000001291 -0.000000185 41 1 -0.000000689 0.000003373 0.000000957 42 1 0.000000412 -0.000002774 0.000003573 43 1 0.000000779 -0.000003587 -0.000002129 44 1 -0.000000422 0.000001174 0.000005862 45 1 0.000000547 -0.000002472 -0.000002094 46 1 -0.000000323 0.000001702 -0.000000767 47 1 0.000000282 -0.000001267 -0.000001789 48 1 -0.000000586 0.000002927 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000038 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 21 22 97 Trust test= 0.00D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00073 0.00215 0.00261 0.00361 0.00514 Eigenvalues --- 0.00564 0.00990 0.01252 0.01504 0.01547 Eigenvalues --- 0.01818 0.01922 0.01978 0.02076 0.02081 Eigenvalues --- 0.02137 0.02149 0.02174 0.02175 0.02194 Eigenvalues --- 0.02195 0.02209 0.02212 0.02240 0.02249 Eigenvalues --- 0.02256 0.02270 0.02277 0.02306 0.02484 Eigenvalues --- 0.02521 0.02594 0.02941 0.03893 0.04265 Eigenvalues --- 0.04884 0.04973 0.05521 0.05618 0.05695 Eigenvalues --- 0.05864 0.05948 0.06617 0.06761 0.07031 Eigenvalues --- 0.07309 0.08213 0.08615 0.09452 0.12335 Eigenvalues --- 0.14482 0.15019 0.15694 0.15954 0.15981 Eigenvalues --- 0.16003 0.16004 0.16010 0.16013 0.16015 Eigenvalues --- 0.16061 0.16092 0.16171 0.16970 0.17438 Eigenvalues --- 0.17940 0.18863 0.20211 0.22006 0.22275 Eigenvalues --- 0.22743 0.22943 0.23399 0.23920 0.24157 Eigenvalues --- 0.24266 0.24632 0.24875 0.25007 0.25020 Eigenvalues --- 0.25198 0.25822 0.25969 0.26854 0.27587 Eigenvalues --- 0.28431 0.28869 0.29541 0.30318 0.31062 Eigenvalues --- 0.32852 0.33018 0.34012 0.34454 0.34509 Eigenvalues --- 0.34569 0.34645 0.34821 0.35076 0.35317 Eigenvalues --- 0.35404 0.35431 0.35480 0.35486 0.35555 Eigenvalues --- 0.35586 0.35671 0.35733 0.35954 0.36068 Eigenvalues --- 0.36432 0.41344 0.42359 0.42458 0.42852 Eigenvalues --- 0.42993 0.44516 0.45324 0.45672 0.46467 Eigenvalues --- 0.46765 0.47129 0.47634 0.47692 0.47866 Eigenvalues --- 0.49048 0.49424 0.49557 0.50477 0.53137 Eigenvalues --- 0.53557 0.54458 0.56398 0.57481 0.61793 Eigenvalues --- 0.64368 0.67132 1.26299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.98906833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.32479717D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 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0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000037 0.000004 NO Predicted change in Energy=-1.118846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749603 -1.702386 2.570452 2 9 0 -3.564989 -1.114166 1.737631 3 9 0 -6.999110 -1.095538 -1.435119 4 8 0 -0.862148 0.280396 -1.255512 5 7 0 -2.126928 2.034440 0.725070 6 7 0 1.548475 -1.023549 0.234878 7 7 0 -1.823579 2.734423 -0.388051 8 7 0 -3.505465 3.733565 0.729331 9 7 0 8.645241 0.941921 -1.674402 10 6 0 -1.552603 -0.212127 -0.136565 11 6 0 -0.885709 -1.564392 0.263628 12 6 0 -1.427496 0.802189 1.023160 13 6 0 -3.028603 -0.454412 -0.474304 14 6 0 -0.803200 -2.516057 -0.931006 15 6 0 0.477797 -1.384768 0.873798 16 6 0 -3.962324 -0.889764 0.466357 17 6 0 -3.505778 -0.248697 -1.770251 18 6 0 2.649110 -0.969177 1.059421 19 6 0 -5.297607 -1.112366 0.175640 20 6 0 -4.837426 -0.458843 -2.113358 21 6 0 -3.131476 2.640548 1.374642 22 6 0 2.401405 -1.305578 2.367199 23 6 0 -5.712477 -0.887598 -1.128178 24 6 0 3.944246 -0.567408 0.492923 25 6 0 -2.680114 3.741449 -0.342076 26 6 0 5.121797 -0.587466 1.254849 27 6 0 4.012594 -0.151075 -0.844332 28 6 0 6.331122 -0.200133 0.703360 29 6 0 5.217100 0.237905 -1.407370 30 6 0 6.385639 0.216293 -0.634559 31 6 0 7.631326 0.616251 -1.208062 32 1 0 -1.529131 -2.009822 1.028738 33 1 0 -0.369351 1.031706 1.173144 34 1 0 -1.842791 0.403433 1.948676 35 1 0 -0.146167 -2.103359 -1.697962 36 1 0 -1.793768 -2.677186 -1.363989 37 1 0 -0.405039 -3.482885 -0.612502 38 1 0 -1.058666 1.234913 -1.317617 39 1 0 -2.798068 0.078635 -2.523537 40 1 0 -5.985817 -1.448901 0.941750 41 1 0 -5.195641 -0.296147 -3.123561 42 1 0 -3.545559 2.261316 2.298620 43 1 0 3.084227 -1.338228 3.204175 44 1 0 -2.700275 4.504339 -1.108293 45 1 0 5.100795 -0.913955 2.289298 46 1 0 3.102731 -0.136523 -1.433712 47 1 0 7.236239 -0.220229 1.300847 48 1 0 5.259453 0.559826 -2.442494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433430 0.000000 3 F 8.743879 4.675455 0.000000 4 O 4.600779 4.267208 6.291881 0.000000 5 N 5.063964 3.606525 6.180723 2.932413 0.000000 6 N 2.560063 5.330478 8.709494 3.119718 4.806263 7 N 5.921088 4.728918 6.523118 2.774722 1.349457 8 N 7.144571 4.951839 6.341186 4.780283 2.188015 9 N 9.346242 12.843644 15.778283 9.539577 11.090116 10 C 3.853435 2.894129 5.668430 1.404048 2.473727 11 C 2.831028 3.090943 6.362330 2.389893 3.834729 12 C 3.661525 2.958338 6.378666 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915796 4.088325 6.376622 2.815835 5.020145 15 C 1.747397 4.142892 7.830638 3.016983 4.300894 16 C 5.223966 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252681 9.966286 4.387400 5.651906 19 C 6.530849 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649724 21 C 5.945907 3.797048 6.067264 4.199748 1.341055 22 C 1.710911 6.002570 10.142555 5.127390 5.861578 23 C 7.490141 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631307 11.124447 5.184324 6.609285 25 C 7.062657 5.355855 6.576086 4.014755 2.087749 26 C 4.699993 8.716120 12.426200 6.546961 7.726517 27 C 4.971361 8.063116 11.067912 4.911043 6.703225 28 C 6.074220 9.991906 13.530334 7.470691 8.748279 29 C 6.288587 9.425721 12.288801 6.081292 7.855544 30 C 6.761532 10.315639 13.472687 7.274620 8.810110 31 C 8.186046 11.705935 14.731987 8.500244 10.048471 32 H 2.768398 2.334405 6.068540 3.302691 4.099467 33 H 3.267994 3.890439 7.435180 2.589534 2.072515 34 H 3.397291 2.305128 6.347016 3.353151 2.058671 35 H 4.379787 4.946731 6.931639 2.527979 5.188051 36 H 4.785269 3.898757 5.440795 3.102737 5.164744 37 H 3.825516 4.595567 7.061013 3.845087 5.932527 38 H 5.197561 4.597213 6.382295 0.976513 2.439876 39 H 6.458074 4.490934 4.495786 2.323011 3.850850 40 H 6.934177 2.570191 2.607898 5.836987 5.203041 41 H 8.351360 5.192241 2.596606 4.754069 5.446154 42 H 5.850918 3.421837 6.093955 4.874074 2.130739 43 H 2.446362 6.812711 11.102056 6.171113 6.684084 44 H 7.997390 6.357249 7.067208 4.608913 3.128953 45 H 4.430976 8.685634 12.661436 7.039094 7.961144 46 H 4.901272 7.447932 10.147261 3.990719 6.059929 47 H 6.773856 10.846955 14.522288 8.507025 9.648002 48 H 7.112382 9.906890 12.410778 6.241875 8.171081 6 7 8 9 10 6 N 0.000000 7 N 5.087351 0.000000 8 N 6.958227 2.252903 0.000000 9 N 7.607399 10.698783 12.696885 0.000000 10 C 3.226927 2.969651 4.486863 10.377514 0.000000 11 C 2.493710 4.447932 5.928605 10.043733 1.559975 12 C 3.579261 2.425268 3.605171 10.428634 1.545785 13 C 4.666530 3.410013 4.383525 11.818148 1.533410 14 C 3.019477 5.376198 7.008333 10.088770 2.549673 15 C 1.298095 4.884294 6.487263 8.866451 2.553124 16 C 5.517281 4.294063 4.653284 12.918538 2.574774 17 C 5.492395 3.693138 4.701737 12.209587 2.546597 18 C 1.376308 5.984712 7.752647 6.861463 4.433723 19 C 6.846914 5.213866 5.196287 14.214280 3.864318 20 C 6.827359 4.717722 5.237489 13.562342 3.841697 21 C 6.051992 2.196928 1.323246 12.283040 3.593653 22 C 2.313833 6.462469 7.935155 7.769896 4.806105 23 C 7.389034 5.365663 5.447604 14.484115 4.329446 24 C 2.452421 6.704179 8.605374 5.392099 5.544171 25 C 6.396800 1.322826 1.352472 11.742067 4.116343 26 C 3.741542 7.872250 9.663184 4.830548 6.828216 27 C 2.828036 6.526501 8.607443 4.831674 5.610355 28 C 4.875572 8.735099 10.594013 3.509015 7.928351 29 C 4.212725 7.539415 9.636819 3.509857 6.902634 30 C 5.068657 8.590286 10.586092 2.591064 7.965377 31 C 6.463134 9.723904 11.726008 1.162565 9.283258 32 H 3.327853 4.960025 6.081286 10.933325 2.142472 33 H 2.963524 2.729717 4.163199 9.454071 2.159292 34 H 4.058826 3.300632 3.916767 11.109252 2.193479 35 H 2.788130 5.285235 7.158653 9.303931 2.827151 36 H 4.057275 5.498986 6.957703 11.052927 2.764280 37 H 3.253092 6.381030 7.968081 10.129862 3.498753 38 H 3.782601 1.922944 4.052171 9.714883 1.932041 39 H 5.264608 3.544451 4.943691 11.507199 2.708018 40 H 7.579323 6.049197 5.749367 15.054173 4.727130 41 H 7.569103 5.295108 5.825810 13.971503 4.711786 42 H 6.403011 3.226026 2.152160 12.889582 4.002489 43 H 3.357720 7.319641 8.675943 7.741090 5.824847 44 H 7.100248 2.102367 2.149252 11.905127 4.950400 45 H 4.105074 8.271990 9.904577 5.631900 7.116536 46 H 2.446777 5.796919 7.957675 5.651584 4.833264 47 H 5.842283 9.677947 11.460512 3.491130 8.905614 48 H 4.842185 7.688885 9.846669 3.492782 7.233072 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901187 3.067797 0.000000 15 C 1.504566 2.904347 3.870114 2.485575 0.000000 16 C 3.156229 3.098078 1.395066 3.818051 4.486169 17 C 3.568260 3.636861 1.396242 3.626180 4.914317 18 C 3.671854 4.444971 5.903704 4.274702 2.218507 19 C 4.435867 4.400178 2.450247 4.836807 5.823823 20 C 4.742190 4.801621 2.440974 4.680285 6.167011 21 C 4.894828 2.531137 3.606655 6.109620 5.429629 22 C 3.911152 4.572702 6.187375 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176076 6.524920 24 C 4.937106 5.568892 7.040520 5.325697 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142382 26 C 6.166606 6.699109 8.332869 6.603258 4.727328 27 C 5.217127 5.830165 7.057435 5.365866 4.119315 28 C 7.357799 7.829628 9.436949 7.676796 5.974431 29 C 6.579117 7.097644 8.327156 6.637412 5.504343 30 C 7.539899 8.008519 9.439464 7.696299 6.304057 31 C 8.914088 9.331408 10.738660 9.001630 7.714350 32 H 1.094437 2.813852 2.631892 2.150312 2.107714 33 H 2.798851 1.093089 3.463272 4.147564 2.578103 34 H 2.761834 1.089980 2.830703 4.230453 3.120602 35 H 2.164542 4.181927 3.539040 1.090978 2.742198 36 H 2.170719 4.235408 2.693897 1.093007 3.440646 37 H 2.163160 4.699220 4.009219 1.093038 2.718562 38 H 3.219683 2.408842 2.728671 3.779485 3.745096 39 H 3.758317 3.870536 2.129939 3.639791 4.941125 40 H 5.146289 5.084518 3.426270 5.612981 6.464289 41 H 5.626456 5.709689 3.426319 5.387842 7.025088 42 H 5.084490 2.870895 3.915550 6.385476 5.613505 43 H 4.945539 5.449207 7.188814 5.796472 3.496613 44 H 6.481074 4.457462 5.009885 7.274358 6.979284 45 H 6.353317 6.867812 8.598593 6.913338 4.857718 46 H 4.563707 5.238354 6.214079 4.601216 3.711198 47 H 8.297507 8.728273 10.419836 8.653587 6.871322 48 H 7.042614 7.535568 8.578713 6.964295 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638455 6.812399 0.000000 19 C 1.384575 2.782637 7.996992 0.000000 20 C 2.757974 1.391104 8.147097 2.424535 0.000000 21 C 3.738769 4.286979 6.822365 4.496009 4.968162 22 C 6.654558 7.289053 1.372883 8.007186 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913183 7.792714 1.469597 9.263341 9.160909 25 C 4.872963 4.317716 7.249471 5.538847 5.043202 26 C 9.123287 9.148827 2.509597 10.488288 10.514156 27 C 8.115595 7.575802 2.480454 9.415108 8.945837 28 C 10.319244 10.143259 3.778283 11.676386 11.521167 29 C 9.436329 8.743973 3.759877 10.718592 10.103334 30 C 10.464975 9.967253 4.270428 11.786432 11.340187 31 C 11.810355 11.184779 5.698907 13.117166 12.547715 32 H 2.737011 3.852665 4.305993 3.966688 4.819037 33 H 4.135342 4.487781 3.623199 5.466238 5.743389 34 H 2.891721 4.125677 4.780378 4.168579 5.119714 35 H 4.551938 3.838226 4.086942 5.570438 4.988476 36 H 3.353755 2.998930 5.341290 4.134731 3.840110 37 H 4.532382 4.627627 4.294401 5.493427 5.571665 38 H 4.015974 2.897298 4.925030 5.070321 4.216757 39 H 3.351530 1.084177 6.603578 3.866747 2.148513 40 H 2.152477 3.866010 8.649043 1.083426 3.410674 41 H 3.841999 2.165488 8.915740 3.400197 1.084112 42 H 3.668813 4.780947 7.095465 4.354130 5.341697 43 H 7.573021 8.328275 2.219346 8.915053 9.581339 44 H 5.759222 4.866043 7.954513 6.319968 5.496430 45 H 9.244665 9.539162 2.743430 10.612902 10.879280 46 H 7.354769 6.618023 2.667357 8.608598 7.975706 47 H 11.249554 11.172438 4.654134 12.615835 12.549387 48 H 9.777724 8.828074 4.627650 11.004652 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.868031 0.000000 23 C 5.037210 8.844628 0.000000 24 C 7.818840 2.537354 9.797081 0.000000 25 C 2.088739 7.657316 5.589388 7.946422 0.000000 26 C 8.862897 3.025482 11.097315 1.402697 9.064188 27 C 7.984657 3.773955 9.757051 1.402233 7.758631 28 C 9.902568 4.408293 12.201452 2.424119 9.890975 29 C 9.122007 4.955587 10.990922 2.424830 8.704922 30 C 10.024439 5.215435 12.158398 2.801036 9.731401 31 C 11.251935 6.620271 13.428515 4.229534 10.809376 32 H 4.930832 4.211478 4.838601 5.685553 6.023372 33 H 3.202859 3.816511 6.126076 4.650482 3.870171 34 H 2.644789 4.594462 5.109624 6.045788 4.134127 35 H 6.391996 4.863343 5.725953 4.887801 6.513148 36 H 6.129262 5.779494 4.314454 6.389373 6.559633 37 H 6.991326 4.636314 5.930458 5.351472 7.578925 38 H 3.677038 5.657212 5.118486 5.617432 3.140621 39 H 4.676575 7.271166 3.372597 7.414526 4.264844 40 H 5.005821 8.508697 2.162030 9.979209 6.286144 41 H 5.754892 9.427751 2.144408 9.833111 5.510600 42 H 1.081211 6.934971 5.133627 8.207277 3.148502 43 H 7.603474 1.080668 9.816026 2.946979 8.462071 44 H 3.134424 8.477105 6.176305 8.510944 1.081432 45 H 9.013400 2.728763 11.340489 2.164409 9.441370 46 H 7.379994 4.038003 8.852421 2.146097 7.047811 47 H 10.755418 5.068600 13.191467 3.407417 10.804081 48 H 9.450271 5.897569 11.144762 3.408387 8.807452 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805076 6.137919 8.072448 7.516550 8.388428 33 H 5.725478 4.966953 6.828943 6.204644 7.040070 34 H 7.068859 6.511061 8.290233 7.818728 8.626424 35 H 6.226433 4.672835 7.165465 5.859231 7.012567 36 H 7.684418 6.353355 8.742057 7.592885 8.706721 37 H 6.512785 5.538067 7.608142 6.788559 7.732898 38 H 6.938066 5.278507 7.794400 6.355101 7.544656 39 H 8.800236 7.018377 9.686727 8.094079 9.376975 40 H 11.145366 10.239270 12.382376 11.570178 12.582151 41 H 11.211818 9.487229 12.145814 10.566726 11.856803 42 H 9.183032 8.533666 10.303029 9.726908 10.555300 43 H 2.918083 4.319909 4.253430 5.319745 5.296389 44 H 9.627862 8.173443 10.343127 8.998707 10.058111 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357845 3.258348 0.000000 34 H 9.988453 2.601628 1.779664 0.000000 35 H 8.253828 3.058795 4.256958 4.739252 0.000000 36 H 9.985161 2.498109 4.714010 4.523977 1.776346 37 H 9.041060 2.475311 4.855032 4.871369 1.774353 38 H 8.712675 4.031752 2.592361 3.460474 3.481576 39 H 10.525767 4.311671 4.524650 4.584619 3.532032 40 H 13.939624 4.492689 6.144236 4.648624 6.441887 41 H 13.001257 5.798410 6.596813 6.120343 5.549373 42 H 11.829024 4.890931 3.587051 2.544328 6.824875 43 H 6.630530 5.144574 4.654984 5.374493 5.920458 44 H 11.039437 6.955054 4.764172 5.186305 7.108646 45 H 4.580027 6.837094 5.912182 7.075657 6.696532 46 H 4.596277 5.570193 4.496199 6.015836 3.807047 47 H 2.674027 8.950329 7.708998 9.123455 8.187731 48 H 2.674470 8.045956 6.706634 8.351569 6.071870 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980834 4.814772 0.000000 39 H 3.154000 4.697134 2.411792 0.000000 40 H 4.939473 6.139859 6.048505 4.950083 0.000000 41 H 4.509786 6.277785 4.766565 2.499769 4.298833 42 H 6.393143 7.164729 4.507250 5.345655 4.643453 43 H 6.815848 5.598353 6.650656 8.331601 9.348610 44 H 7.243026 8.325242 3.664402 4.647508 7.102008 45 H 7.999406 6.733057 7.454289 9.302723 11.181012 46 H 5.516840 4.917008 4.383096 6.004451 9.485085 47 H 9.730314 8.526134 8.819254 10.742558 13.283875 48 H 7.835135 7.195752 6.452884 8.072283 11.914033 41 42 43 44 45 41 H 0.000000 42 H 6.217992 0.000000 43 H 10.472936 7.598080 0.000000 44 H 5.773459 4.165658 9.284042 0.000000 45 H 11.648920 9.210965 2.254674 10.087528 0.000000 46 H 8.470185 7.992477 4.791079 7.437632 4.296216 47 H 13.195938 11.108591 4.702317 11.263206 2.453245 48 H 10.512161 10.144036 6.341852 8.983125 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502808065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1637 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002840 -0.000001841 2 9 0.000000409 -0.000002140 -0.000000344 3 9 -0.000000331 0.000001381 0.000000402 4 8 -0.000000302 0.000001378 0.000000635 5 7 -0.000000081 -0.000000997 0.000003305 6 7 0.000000033 -0.000000220 -0.000001477 7 7 0.000000057 0.000000313 0.000003616 8 7 0.000000191 -0.000001175 0.000005333 9 7 -0.000000412 0.000002153 -0.000000792 10 6 -0.000000152 0.000000122 0.000000164 11 6 0.000000096 -0.000000463 -0.000001500 12 6 0.000000228 -0.000001274 0.000001322 13 6 -0.000000185 0.000000361 0.000000444 14 6 -0.000000147 0.000001032 -0.000002585 15 6 0.000000320 -0.000001009 -0.000001720 16 6 0.000000168 -0.000000597 -0.000000346 17 6 -0.000000297 0.000001872 0.000000749 18 6 0.000000226 -0.000001153 -0.000001599 19 6 0.000000186 -0.000000397 0.000000083 20 6 -0.000000406 0.000002270 0.000000593 21 6 0.000000182 -0.000001626 0.000003600 22 6 0.000000544 -0.000002701 -0.000001917 23 6 -0.000000273 0.000001020 0.000000558 24 6 0.000000133 -0.000000434 -0.000001453 25 6 -0.000000503 0.000000553 0.000004897 26 6 0.000000340 -0.000001319 -0.000001670 27 6 -0.000000203 0.000001092 -0.000001018 28 6 0.000000220 -0.000000636 -0.000001557 29 6 -0.000000371 0.000001774 -0.000000857 30 6 -0.000000179 0.000000880 -0.000001067 31 6 -0.000000218 0.000001639 -0.000000960 32 1 0.000000310 -0.000001231 -0.000001861 33 1 0.000000280 -0.000001376 0.000001362 34 1 0.000000468 -0.000002271 0.000000934 35 1 -0.000000313 0.000001902 -0.000002275 36 1 -0.000000191 0.000001473 -0.000002540 37 1 -0.000000019 0.000000660 -0.000003785 38 1 -0.000000339 0.000001417 0.000001753 39 1 -0.000000579 0.000002790 0.000000801 40 1 0.000000266 -0.000001292 -0.000000214 41 1 -0.000000722 0.000003379 0.000000903 42 1 0.000000537 -0.000002744 0.000003332 43 1 0.000000766 -0.000003612 -0.000002135 44 1 -0.000000364 0.000001145 0.000005855 45 1 0.000000544 -0.000002480 -0.000002127 46 1 -0.000000325 0.000001732 -0.000000750 47 1 0.000000302 -0.000001298 -0.000001804 48 1 -0.000000574 0.000002945 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000001601 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 0.000000052 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 21 22 98 DE= 1.00D-11 DEPred=-1.12D-11 R=-8.94D-01 Trust test=-8.94D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00068 0.00192 0.00273 0.00361 0.00502 Eigenvalues --- 0.00571 0.00992 0.01239 0.01501 0.01555 Eigenvalues --- 0.01821 0.01947 0.01968 0.02076 0.02083 Eigenvalues --- 0.02137 0.02148 0.02169 0.02178 0.02195 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02253 Eigenvalues --- 0.02261 0.02273 0.02277 0.02310 0.02484 Eigenvalues --- 0.02522 0.02598 0.02941 0.03891 0.04370 Eigenvalues --- 0.04880 0.04977 0.05521 0.05617 0.05693 Eigenvalues --- 0.05878 0.05958 0.06599 0.06754 0.07031 Eigenvalues --- 0.07309 0.08286 0.08625 0.09445 0.12341 Eigenvalues --- 0.14384 0.15110 0.15860 0.15962 0.15980 Eigenvalues --- 0.16003 0.16004 0.16010 0.16014 0.16018 Eigenvalues --- 0.16058 0.16086 0.16188 0.17057 0.17462 Eigenvalues --- 0.17986 0.18896 0.20412 0.21991 0.22271 Eigenvalues --- 0.22742 0.22867 0.23403 0.23941 0.24160 Eigenvalues --- 0.24267 0.24684 0.24888 0.25010 0.25029 Eigenvalues --- 0.25201 0.25828 0.25953 0.26801 0.27554 Eigenvalues --- 0.28447 0.28854 0.29584 0.30272 0.31326 Eigenvalues --- 0.32944 0.33005 0.33884 0.34453 0.34513 Eigenvalues --- 0.34572 0.34678 0.34825 0.35109 0.35398 Eigenvalues --- 0.35416 0.35450 0.35483 0.35527 0.35568 Eigenvalues --- 0.35615 0.35671 0.35725 0.36066 0.36239 Eigenvalues --- 0.36405 0.41296 0.42270 0.42471 0.42920 Eigenvalues --- 0.42993 0.44419 0.45439 0.45677 0.46492 Eigenvalues --- 0.46781 0.47168 0.47616 0.47692 0.47991 Eigenvalues --- 0.49101 0.49439 0.49613 0.50384 0.53026 Eigenvalues --- 0.53560 0.54436 0.56394 0.57501 0.62101 Eigenvalues --- 0.64431 0.67262 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.74560854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40595 0.59405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 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2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 -0.00000 0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 -0.00000 0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96923 0.00000 -0.00000 0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 -0.00000 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1.98252 0.00000 -0.00000 0.00000 0.00000 1.98252 A37 2.10951 0.00000 0.00000 -0.00000 0.00000 2.10951 A38 2.19086 -0.00000 -0.00000 0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 -0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A47 2.20582 0.00000 -0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11072 0.00000 -0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09471 0.00000 -0.00000 0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 -0.00000 0.00000 -0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 0.00000 2.21209 A57 1.92217 0.00000 -0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 -0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 -0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 -0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 -0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 -0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 -0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 -0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 -0.00000 0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 -0.00000 0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 -0.00000 -0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 0.00000 2.10025 A80 2.09243 0.00000 -0.00000 0.00000 -0.00000 2.09243 A81 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 -0.00000 -0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D1 0.00662 -0.00000 -0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 -0.00000 0.00000 0.00000 -0.00430 D4 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 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0.00000 0.00000 0.00000 0.00492 D25 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D26 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D27 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D30 -0.92045 0.00000 -0.00001 0.00000 -0.00000 -0.92045 D31 1.24679 -0.00000 -0.00001 0.00000 -0.00000 1.24679 D32 -2.98773 0.00000 -0.00001 0.00000 -0.00000 -2.98773 D33 -2.99102 -0.00000 -0.00001 0.00000 -0.00000 -2.99102 D34 -0.82377 -0.00000 -0.00001 0.00000 -0.00000 -0.82378 D35 1.22489 -0.00000 -0.00001 0.00000 -0.00000 1.22489 D36 1.17608 -0.00000 -0.00001 0.00000 -0.00000 1.17608 D37 -2.93986 -0.00000 -0.00001 0.00000 -0.00000 -2.93987 D38 -0.89120 -0.00000 -0.00001 0.00000 -0.00000 -0.89120 D39 1.16809 0.00000 0.00000 -0.00000 0.00000 1.16809 D40 -0.91639 -0.00000 0.00000 -0.00000 0.00000 -0.91639 D41 -3.01735 -0.00000 0.00000 -0.00000 0.00000 -3.01735 D42 -3.06381 0.00000 0.00000 -0.00000 0.00000 -3.06381 D43 1.13490 0.00000 0.00000 -0.00000 0.00000 1.13490 D44 -0.96607 0.00000 0.00000 -0.00000 0.00000 -0.96607 D45 -0.95781 0.00000 0.00000 -0.00000 0.00000 -0.95781 D46 -3.04228 -0.00000 0.00000 -0.00000 0.00000 -3.04228 D47 1.13994 -0.00000 0.00000 -0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 -0.00000 0.00000 -0.00000 -3.09302 D49 0.05329 -0.00000 -0.00000 0.00000 0.00000 0.05329 D50 1.12966 -0.00000 -0.00000 0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 -0.00000 0.00000 -0.00000 -2.00721 D52 -0.98314 -0.00000 -0.00000 0.00000 -0.00000 -0.98314 D53 2.16317 0.00000 -0.00000 0.00000 -0.00000 2.16317 D54 1.12620 0.00000 -0.00000 0.00000 -0.00000 1.12620 D55 -0.97609 0.00000 -0.00000 0.00000 -0.00000 -0.97610 D56 -3.06537 0.00000 -0.00000 0.00000 -0.00000 -3.06537 D57 -1.06867 -0.00000 -0.00000 0.00000 -0.00000 -1.06867 D58 3.11223 -0.00000 -0.00000 0.00000 -0.00000 3.11222 D59 1.02295 -0.00000 -0.00000 0.00000 -0.00000 1.02295 D60 -3.11750 0.00000 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0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13810 D101 -3.13732 -0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01068 -0.00000 0.00000 0.00000 0.00000 0.01068 D103 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00000 0.00001 -3.13139 D105 3.13811 0.00000 -0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D108 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D111 3.13331 -0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.522674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702367 2.570462 2 9 0 -3.564993 -1.114162 1.737632 3 9 0 -6.999105 -1.095549 -1.435127 4 8 0 -0.862146 0.280396 -1.255508 5 7 0 -2.126933 2.034443 0.725066 6 7 0 1.548476 -1.023546 0.234883 7 7 0 -1.823580 2.734426 -0.388054 8 7 0 -3.505477 3.733563 0.729317 9 7 0 8.645242 0.941913 -1.674409 10 6 0 -1.552603 -0.212125 -0.136561 11 6 0 -0.885708 -1.564388 0.263638 12 6 0 -1.427500 0.802194 1.023161 13 6 0 -3.028602 -0.454413 -0.474303 14 6 0 -0.803198 -2.516058 -0.930993 15 6 0 0.477798 -1.384760 0.873806 16 6 0 -3.962324 -0.889765 0.466356 17 6 0 -3.505774 -0.248702 -1.770252 18 6 0 2.649112 -0.969171 1.059424 19 6 0 -5.297606 -1.112370 0.175637 20 6 0 -4.837420 -0.458852 -2.113361 21 6 0 -3.131488 2.640548 1.374630 22 6 0 2.401407 -1.305564 2.367204 23 6 0 -5.712473 -0.887606 -1.128183 24 6 0 3.944248 -0.567407 0.492923 25 6 0 -2.680119 3.741449 -0.342086 26 6 0 5.121807 -0.587508 1.254835 27 6 0 4.012587 -0.151035 -0.844320 28 6 0 6.331132 -0.200177 0.703344 29 6 0 5.217093 0.237944 -1.407359 30 6 0 6.385640 0.216289 -0.634563 31 6 0 7.631327 0.616245 -1.208068 32 1 0 -1.529129 -2.009815 1.028749 33 1 0 -0.369356 1.031713 1.173146 34 1 0 -1.842796 0.403441 1.948677 35 1 0 -0.146166 -2.103362 -1.697951 36 1 0 -1.793766 -2.677190 -1.363975 37 1 0 -0.405035 -3.482884 -0.612485 38 1 0 -1.058664 1.234913 -1.317615 39 1 0 -2.798063 0.078629 -2.523536 40 1 0 -5.985817 -1.448904 0.941746 41 1 0 -5.195633 -0.296159 -3.123566 42 1 0 -3.545576 2.261315 2.298606 43 1 0 3.084230 -1.338206 3.204181 44 1 0 -2.700278 4.504338 -1.108303 45 1 0 5.100812 -0.914032 2.289273 46 1 0 3.102717 -0.136450 -1.433689 47 1 0 7.236256 -0.220308 1.300820 48 1 0 5.259439 0.559896 -2.442474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743882 4.675455 0.000000 4 O 4.600776 4.267208 6.291880 0.000000 5 N 5.063961 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330481 8.709492 3.119716 4.806267 7 N 5.921083 4.728920 6.523123 2.774724 1.349457 8 N 7.144570 4.951836 6.341181 4.780281 2.188015 9 N 9.346241 12.843648 15.778280 9.539576 11.090124 10 C 3.853434 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661523 2.958338 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088322 6.376618 2.815837 5.020146 15 C 1.747397 4.142894 7.830638 3.016981 4.300895 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250055 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252686 9.966286 4.387398 5.651911 19 C 6.530853 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649724 21 C 5.945907 3.797044 6.067258 4.199745 1.341055 22 C 1.710911 6.002576 10.142557 5.127387 5.861581 23 C 7.490144 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631312 11.124445 5.184323 6.609292 25 C 7.062654 5.355855 6.576088 4.014754 2.087749 26 C 4.699993 8.716131 12.426203 6.546967 7.726546 27 C 4.971360 8.063114 11.067905 4.911031 6.703208 28 C 6.074220 9.991917 13.530335 7.470696 8.748306 29 C 6.288586 9.425719 12.288794 6.081283 7.855530 30 C 6.761532 10.315643 13.472684 7.274619 8.810117 31 C 8.186046 11.705940 14.731984 8.500243 10.048479 32 H 2.768399 2.334405 6.068542 3.302691 4.099466 33 H 3.267990 3.890440 7.435181 2.589534 2.072515 34 H 3.397291 2.305129 6.347017 3.353151 2.058671 35 H 4.379789 4.946728 6.931633 2.527980 5.188051 36 H 4.785270 3.898752 5.440791 3.102741 5.164744 37 H 3.825518 4.595566 7.061010 3.845088 5.932526 38 H 5.197556 4.597214 6.382296 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323011 3.850850 40 H 6.934182 2.570191 2.607898 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446155 42 H 5.850920 3.421830 6.093945 4.874071 2.130738 43 H 2.446362 6.812718 11.102059 6.171109 6.684085 44 H 7.997386 6.357250 7.067211 4.608913 3.128953 45 H 4.430975 8.685650 12.661441 7.039105 7.961189 46 H 4.901271 7.447923 10.147250 3.990695 6.059888 47 H 6.773856 10.846969 14.522292 8.507034 9.648041 48 H 7.112381 9.906884 12.410768 6.241860 8.171052 6 7 8 9 10 6 N 0.000000 7 N 5.087353 0.000000 8 N 6.958232 2.252903 0.000000 9 N 7.607399 10.698787 12.696897 0.000000 10 C 3.226928 2.969653 4.486860 10.377516 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579265 2.425268 3.605171 10.428640 1.545785 13 C 4.666530 3.410016 4.383521 11.818148 1.533410 14 C 3.019474 5.376201 7.008331 10.088768 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294066 4.653280 12.918539 2.574774 17 C 5.492393 3.693142 4.701732 12.209584 2.546597 18 C 1.376308 5.984713 7.752654 6.861462 4.433724 19 C 6.846914 5.213870 5.196283 14.214280 3.864318 20 C 6.827357 4.717726 5.237484 13.562338 3.841697 21 C 6.051997 2.196928 1.323246 12.283053 3.593650 22 C 2.313833 6.462467 7.935160 7.769895 4.806106 23 C 7.389033 5.365668 5.447599 14.484112 4.329446 24 C 2.452421 6.704182 8.605383 5.392098 5.544172 25 C 6.396803 1.322826 1.352472 11.742074 4.116343 26 C 3.741541 7.872276 9.663222 4.830548 6.828224 27 C 2.828038 6.526477 8.607422 4.831674 5.610347 28 C 4.875571 8.735123 10.594048 3.509015 7.928358 29 C 4.212726 7.539395 9.636802 3.509857 6.902628 30 C 5.068657 8.590289 10.586103 2.591064 7.965378 31 C 6.463134 9.723908 11.726020 1.162565 9.283259 32 H 3.327853 4.960026 6.081283 10.933325 2.142472 33 H 2.963529 2.729715 4.163200 9.454079 2.159292 34 H 4.058831 3.300632 3.916767 11.109260 2.193480 35 H 2.788128 5.285237 7.158651 9.303930 2.827150 36 H 4.057274 5.498991 6.957700 11.052926 2.764281 37 H 3.253088 6.381032 7.968079 10.129858 3.498754 38 H 3.782600 1.922946 4.052170 9.714882 1.932041 39 H 5.264605 3.544454 4.943686 11.507193 2.708017 40 H 7.579324 6.049201 5.749363 15.054174 4.727129 41 H 7.569100 5.295112 5.825804 13.971496 4.711786 42 H 6.403017 3.226026 2.152160 12.889597 4.002485 43 H 3.357720 7.319637 8.675946 7.741087 5.824847 44 H 7.100250 2.102367 2.149252 11.905132 4.950400 45 H 4.105070 8.272033 9.904636 5.631900 7.116549 46 H 2.446781 5.796868 7.957627 5.651584 4.833247 47 H 5.842282 9.677984 11.460564 3.491130 8.905626 48 H 4.842187 7.688848 9.846632 3.492782 7.233061 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067795 0.000000 15 C 1.504566 2.904348 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818048 4.486170 17 C 3.568260 3.636861 1.396242 3.626179 4.914317 18 C 3.671853 4.444976 5.903705 4.274700 2.218507 19 C 4.435866 4.400179 2.450247 4.836804 5.823824 20 C 4.742190 4.801621 2.440974 4.680282 6.167010 21 C 4.894826 2.531137 3.606650 6.109617 5.429630 22 C 3.911152 4.572705 6.187377 4.755301 2.436552 23 C 5.068813 5.083768 2.796136 5.176072 6.524920 24 C 4.937105 5.568898 7.040520 5.325694 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142382 26 C 6.166604 6.699132 8.332875 6.603244 4.727326 27 C 5.217128 5.830152 7.057428 5.365876 4.119316 28 C 7.357798 7.829649 9.436955 7.676785 5.974430 29 C 6.579119 7.097635 8.327150 6.637420 5.504343 30 C 7.539899 8.008526 9.439464 7.696296 6.304057 31 C 8.914087 9.331415 10.738659 9.001627 7.714350 32 H 1.094437 2.813851 2.631893 2.150312 2.107714 33 H 2.798851 1.093089 3.463272 4.147565 2.578104 34 H 2.761834 1.089980 2.830704 4.230453 3.120604 35 H 2.164542 4.181928 3.539037 1.090978 2.742198 36 H 2.170719 4.235409 2.693896 1.093007 3.440646 37 H 2.163160 4.699220 4.009219 1.093038 2.718562 38 H 3.219683 2.408841 2.728672 3.779486 3.745093 39 H 3.758317 3.870536 2.129939 3.639791 4.941124 40 H 5.146289 5.084518 3.426270 5.612977 6.464290 41 H 5.626456 5.709689 3.426319 5.387840 7.025087 42 H 5.084486 2.870895 3.915542 6.385471 5.613507 43 H 4.945540 5.449208 7.188815 5.796472 3.496614 44 H 6.481074 4.457462 5.009886 7.274359 6.979283 45 H 6.353312 6.867847 8.598603 6.913315 4.857714 46 H 4.563711 5.238323 6.214064 4.601239 3.711201 47 H 8.297505 8.728303 10.419845 8.653570 6.871320 48 H 7.042617 7.535548 8.578703 6.964311 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638458 6.812397 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738764 4.286974 6.822373 4.496003 4.968156 22 C 6.654562 7.289052 1.372883 8.007190 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913185 7.792711 1.469597 9.263342 9.160906 25 C 4.872963 4.317716 7.249474 5.538847 5.043202 26 C 9.123294 9.148830 2.509596 10.488294 10.514158 27 C 8.115590 7.575792 2.480454 9.415103 8.945828 28 C 10.319251 10.143261 3.778283 11.676391 11.521168 29 C 9.436325 8.743964 3.759877 10.718587 10.103326 30 C 10.464977 9.967250 4.270427 11.786433 11.340183 31 C 11.810356 11.184775 5.698906 13.117166 12.547711 32 H 2.737012 3.852667 4.305994 3.966689 4.819039 33 H 4.135342 4.487781 3.623206 5.466239 5.743389 34 H 2.891722 4.125678 4.780384 4.168581 5.119715 35 H 4.551934 3.838222 4.086940 5.570433 4.988471 36 H 3.353751 2.998930 5.341288 4.134726 3.840109 37 H 4.532380 4.627627 4.294397 5.493425 5.571664 38 H 4.015975 2.897299 4.925028 5.070322 4.216758 39 H 3.351530 1.084177 6.603575 3.866747 2.148513 40 H 2.152477 3.866009 8.649046 1.083426 3.410674 41 H 3.841999 2.165488 8.915737 3.400197 1.084112 42 H 3.668804 4.780939 7.095475 4.354120 5.341688 43 H 7.573026 8.328274 2.219346 8.915058 9.581340 44 H 5.759223 4.866044 7.954515 6.319970 5.496432 45 H 9.244677 9.539167 2.743429 10.612911 10.879285 46 H 7.354758 6.618007 2.667357 8.608587 7.975693 47 H 11.249564 11.172443 4.654133 12.615843 12.549390 48 H 9.777716 8.828061 4.627650 11.004643 10.153459 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037204 8.844630 0.000000 24 C 7.818850 2.537353 9.797080 0.000000 25 C 2.088739 7.657317 5.589388 7.946428 0.000000 26 C 8.862933 3.025482 11.097318 1.402697 9.064220 27 C 7.984641 3.773954 9.757044 1.402233 7.758607 28 C 9.902602 4.408293 12.201454 2.424119 9.891006 29 C 9.121994 4.955586 10.990915 2.424830 8.704902 30 C 10.024451 5.215434 12.158396 2.801036 9.731407 31 C 11.251948 6.620270 13.428513 4.229534 10.809383 32 H 4.930828 4.211479 4.838602 5.685552 6.023371 33 H 3.202861 3.816513 6.126076 4.650491 3.870171 34 H 2.644789 4.594467 5.109625 6.045795 4.134127 35 H 6.391994 4.863342 5.725947 4.887798 6.513148 36 H 6.129258 5.779493 4.314450 6.389371 6.559635 37 H 6.991323 4.636312 5.930456 5.351466 7.578925 38 H 3.677037 5.657208 5.118487 5.617431 3.140621 39 H 4.676570 7.271164 3.372597 7.414522 4.264843 40 H 5.005817 8.508702 2.162030 9.979212 6.286145 41 H 5.754886 9.427751 2.144408 9.833107 5.510601 42 H 1.081211 6.934980 5.133617 8.207290 3.148502 43 H 7.603480 1.080668 9.816028 2.946978 8.462070 44 H 3.134424 8.477105 6.176307 8.510948 1.081432 45 H 9.013455 2.728764 11.340495 2.164408 9.441422 46 H 7.379952 4.038001 8.852409 2.146097 7.047758 47 H 10.755467 5.068601 13.191472 3.407417 10.804127 48 H 9.450241 5.897567 11.144751 3.408387 8.807411 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805074 6.137921 8.072446 7.516552 8.388428 33 H 5.725506 4.966939 6.828968 6.204634 7.040078 34 H 7.068882 6.511051 8.290254 7.818721 8.626431 35 H 6.226419 4.672846 7.165453 5.859241 7.012565 36 H 7.684406 6.353364 8.742046 7.592893 8.706719 37 H 6.512762 5.538081 7.608122 6.788571 7.732893 38 H 6.938079 5.278489 7.794411 6.355086 7.544655 39 H 8.800237 7.018366 9.686727 8.094068 9.376970 40 H 11.145373 10.239267 12.382382 11.570175 12.582153 41 H 11.211818 9.487220 12.145813 10.566716 11.856797 42 H 9.183070 8.533654 10.303066 9.726899 10.555314 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627893 8.173416 10.343156 8.998683 10.058116 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357854 3.258347 0.000000 34 H 9.988460 2.601626 1.779663 0.000000 35 H 8.253826 3.058795 4.256960 4.739252 0.000000 36 H 9.985159 2.498109 4.714011 4.523976 1.776346 37 H 9.041056 2.475312 4.855033 4.871368 1.774353 38 H 8.712674 4.031751 2.592360 3.460473 3.481578 39 H 10.525761 4.311673 4.524649 4.584619 3.532029 40 H 13.939625 4.492689 6.144237 4.648625 6.441881 41 H 13.001251 5.798412 6.596813 6.120344 5.549367 42 H 11.829039 4.890925 3.587054 2.544328 6.824870 43 H 6.630528 5.144575 4.654984 5.374497 5.920458 44 H 11.039442 6.955053 4.764171 5.186305 7.108647 45 H 4.580027 6.837089 5.912224 7.075693 6.696509 46 H 4.596277 5.570197 4.496164 6.015811 3.807074 47 H 2.674027 8.950326 7.709032 9.123484 8.187715 48 H 2.674469 8.045960 6.706613 8.351553 6.071888 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980838 4.814773 0.000000 39 H 3.154003 4.697134 2.411793 0.000000 40 H 4.939466 6.139857 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766566 2.499769 4.298833 42 H 6.393135 7.164724 4.507248 5.345648 4.643444 43 H 6.815848 5.598353 6.650650 8.331599 9.348617 44 H 7.243029 8.325243 3.664403 4.647509 7.102010 45 H 7.999384 6.733019 7.454310 9.302727 11.181022 46 H 5.516862 4.917043 4.383058 6.004434 9.485077 47 H 9.730298 8.526105 8.819272 10.742561 13.283885 48 H 7.835151 7.195776 6.452858 8.072269 11.914026 41 42 43 44 45 41 H 0.000000 42 H 6.217983 0.000000 43 H 10.472936 7.598089 0.000000 44 H 5.773461 4.165658 9.284039 0.000000 45 H 11.648921 9.211022 2.254679 10.087579 0.000000 46 H 8.470172 7.992440 4.791075 7.437576 4.296215 47 H 13.195939 11.108642 4.702318 11.263252 2.453246 48 H 10.512148 10.144011 6.341848 8.983080 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502891012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2963 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002958 -0.000001974 2 9 0.000000426 -0.000002130 -0.000000364 3 9 -0.000000274 0.000001390 0.000000436 4 8 -0.000000288 0.000001380 0.000000620 5 7 0.000000143 -0.000000947 0.000002912 6 7 0.000000061 -0.000000255 -0.000001412 7 7 -0.000000172 0.000000375 0.000003600 8 7 0.000000051 -0.000001008 0.000005155 9 7 -0.000000424 0.000002164 -0.000000786 10 6 -0.000000024 0.000000106 0.000000182 11 6 0.000000131 -0.000000393 -0.000001482 12 6 0.000000211 -0.000001262 0.000001334 13 6 -0.000000073 0.000000424 0.000000302 14 6 -0.000000128 0.000001017 -0.000002593 15 6 0.000000277 -0.000000969 -0.000001637 16 6 0.000000143 -0.000000686 0.000000004 17 6 -0.000000429 0.000001887 0.000000565 18 6 0.000000288 -0.000001162 -0.000001625 19 6 0.000000066 -0.000000400 0.000000027 20 6 -0.000000442 0.000002241 0.000000679 21 6 0.000000161 -0.000001625 0.000003822 22 6 0.000000571 -0.000002627 -0.000001942 23 6 -0.000000239 0.000001078 0.000000377 24 6 0.000000131 -0.000000459 -0.000001428 25 6 -0.000000200 0.000000299 0.000005021 26 6 0.000000285 -0.000001293 -0.000001721 27 6 -0.000000204 0.000001057 -0.000000984 28 6 0.000000159 -0.000000639 -0.000001502 29 6 -0.000000370 0.000001745 -0.000000850 30 6 -0.000000168 0.000000902 -0.000001108 31 6 -0.000000197 0.000001632 -0.000000968 32 1 0.000000291 -0.000001246 -0.000001847 33 1 0.000000251 -0.000001376 0.000001362 34 1 0.000000425 -0.000002315 0.000000997 35 1 -0.000000315 0.000001911 -0.000002271 36 1 -0.000000219 0.000001478 -0.000002546 37 1 -0.000000026 0.000000669 -0.000003787 38 1 -0.000000349 0.000001442 0.000001757 39 1 -0.000000570 0.000002774 0.000000830 40 1 0.000000268 -0.000001296 -0.000000188 41 1 -0.000000698 0.000003376 0.000000950 42 1 0.000000459 -0.000002773 0.000003484 43 1 0.000000772 -0.000003585 -0.000002130 44 1 -0.000000392 0.000001146 0.000005870 45 1 0.000000555 -0.000002461 -0.000002118 46 1 -0.000000313 0.000001710 -0.000000762 47 1 0.000000318 -0.000001270 -0.000001791 48 1 -0.000000567 0.000002933 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000001597 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 0.000000017 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 21 22 99 DE= -3.18D-12 DEPred=-1.52D-11 R= 2.09D-01 Trust test= 2.09D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00076 0.00172 0.00265 0.00363 0.00510 Eigenvalues --- 0.00570 0.00991 0.01259 0.01505 0.01550 Eigenvalues --- 0.01821 0.01925 0.01977 0.02076 0.02082 Eigenvalues --- 0.02137 0.02149 0.02173 0.02177 0.02195 Eigenvalues --- 0.02198 0.02209 0.02212 0.02240 0.02250 Eigenvalues --- 0.02257 0.02271 0.02277 0.02309 0.02485 Eigenvalues --- 0.02522 0.02598 0.02943 0.03893 0.04249 Eigenvalues --- 0.04883 0.04972 0.05522 0.05617 0.05696 Eigenvalues --- 0.05885 0.05951 0.06609 0.06758 0.07043 Eigenvalues --- 0.07293 0.08235 0.08631 0.09445 0.12350 Eigenvalues --- 0.14432 0.15083 0.15770 0.15957 0.15982 Eigenvalues --- 0.16003 0.16004 0.16010 0.16014 0.16016 Eigenvalues --- 0.16060 0.16089 0.16177 0.17042 0.17442 Eigenvalues --- 0.17938 0.18876 0.20470 0.22013 0.22300 Eigenvalues --- 0.22728 0.22940 0.23419 0.23928 0.24235 Eigenvalues --- 0.24282 0.24630 0.24882 0.25006 0.25024 Eigenvalues --- 0.25197 0.25830 0.25967 0.26796 0.27603 Eigenvalues --- 0.28415 0.28900 0.29566 0.30340 0.31218 Eigenvalues --- 0.32900 0.32991 0.34085 0.34457 0.34524 Eigenvalues --- 0.34572 0.34656 0.34833 0.35101 0.35389 Eigenvalues --- 0.35406 0.35455 0.35479 0.35502 0.35556 Eigenvalues --- 0.35589 0.35678 0.35734 0.36034 0.36069 Eigenvalues --- 0.36457 0.41327 0.42278 0.42464 0.42866 Eigenvalues --- 0.42980 0.44464 0.45379 0.45672 0.46510 Eigenvalues --- 0.46782 0.47274 0.47628 0.47691 0.47956 Eigenvalues --- 0.49089 0.49452 0.49817 0.50457 0.53042 Eigenvalues --- 0.53566 0.54494 0.56425 0.57491 0.62075 Eigenvalues --- 0.64342 0.67110 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.03614219D-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: 0.67454 0.32546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 -0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 -0.00000 0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 -0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 -0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 -0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 0.00000 1.92026 A33 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 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1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 -0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 -0.00000 0.00000 2.25386 A60 2.06904 0.00000 -0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12532 0.00000 0.00000 -0.00000 0.00000 2.12532 A64 2.08489 -0.00000 -0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 -0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 -0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 -0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 0.00000 2.10128 A71 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 0.00000 2.10987 A73 2.07317 -0.00000 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-3.14001 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.786349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702333 2.570469 2 9 0 -3.564998 -1.114179 1.737623 3 9 0 -6.999095 -1.095563 -1.435154 4 8 0 -0.862144 0.280417 -1.255493 5 7 0 -2.126953 2.034444 0.725085 6 7 0 1.548481 -1.023540 0.234883 7 7 0 -1.823595 2.734438 -0.388026 8 7 0 -3.505513 3.733551 0.729334 9 7 0 8.645258 0.941858 -1.674432 10 6 0 -1.552605 -0.212115 -0.136553 11 6 0 -0.885703 -1.564377 0.263640 12 6 0 -1.427514 0.802198 1.023176 13 6 0 -3.028601 -0.454409 -0.474304 14 6 0 -0.803190 -2.516041 -0.930993 15 6 0 0.477802 -1.384745 0.873808 16 6 0 -3.962325 -0.889774 0.466347 17 6 0 -3.505767 -0.248691 -1.770254 18 6 0 2.649116 -0.969158 1.059424 19 6 0 -5.297604 -1.112386 0.175619 20 6 0 -4.837410 -0.458846 -2.113372 21 6 0 -3.131521 2.640535 1.374643 22 6 0 2.401410 -1.305534 2.367209 23 6 0 -5.712466 -0.887613 -1.128201 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680144 3.741453 -0.342059 26 6 0 5.121810 -0.587487 1.254837 27 6 0 4.012599 -0.151068 -0.844334 28 6 0 6.331138 -0.200170 0.703341 29 6 0 5.217107 0.237897 -1.407378 30 6 0 6.385651 0.216262 -0.634576 31 6 0 7.631341 0.616203 -1.208086 32 1 0 -1.529123 -2.009810 1.028750 33 1 0 -0.369372 1.031723 1.173169 34 1 0 -1.842813 0.403436 1.948688 35 1 0 -0.146162 -2.103339 -1.697951 36 1 0 -1.793758 -2.677179 -1.363975 37 1 0 -0.405020 -3.482866 -0.612490 38 1 0 -1.058666 1.234933 -1.317594 39 1 0 -2.798054 0.078651 -2.523532 40 1 0 -5.985817 -1.448929 0.941722 41 1 0 -5.195619 -0.296148 -3.123577 42 1 0 -3.545615 2.261291 2.298611 43 1 0 3.084232 -1.338169 3.204186 44 1 0 -2.700301 4.504348 -1.108271 45 1 0 5.100811 -0.913984 2.289283 46 1 0 3.102732 -0.136498 -1.433707 47 1 0 7.236259 -0.220286 1.300821 48 1 0 5.259458 0.559824 -2.442501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600763 4.267208 6.291880 0.000000 5 N 5.063945 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709492 3.119718 4.806286 7 N 5.921063 4.728924 6.523126 2.774726 1.349457 8 N 7.144554 4.951835 6.341172 4.780279 2.188015 9 N 9.346242 12.843666 15.778279 9.539586 11.090174 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661508 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088315 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252696 9.966287 4.387395 5.651924 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649722 21 C 5.945893 3.797042 6.067249 4.199743 1.341055 22 C 1.710911 6.002584 10.142560 5.127377 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631325 11.124446 5.184324 6.609318 25 C 7.062635 5.355857 6.576086 4.014754 2.087749 26 C 4.699993 8.716142 12.426203 6.546963 7.726560 27 C 4.971360 8.063130 11.067906 4.911044 6.703256 28 C 6.074220 9.991930 13.530336 7.470696 8.748330 29 C 6.288586 9.425737 12.288794 6.081297 7.855584 30 C 6.761532 10.315660 13.472685 7.274627 8.810159 31 C 8.186046 11.705957 14.731984 8.500252 10.048525 32 H 2.768401 2.334405 6.068547 3.302691 4.099464 33 H 3.267969 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305131 6.347017 3.353151 2.058671 35 H 4.379796 4.946721 6.931620 2.527982 5.188052 36 H 4.785277 3.898740 5.440782 3.102748 5.164744 37 H 3.825532 4.595561 7.061007 3.845090 5.932527 38 H 5.197539 4.597215 6.382298 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850846 40 H 6.934188 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850910 3.421824 6.093930 4.874067 2.130738 43 H 2.446362 6.812727 11.102063 6.171098 6.684079 44 H 7.997366 6.357252 7.067211 4.608913 3.128953 45 H 4.430975 8.685658 12.661442 7.039096 7.961188 46 H 4.901272 7.447941 10.147251 3.990717 6.059949 47 H 6.773856 10.846981 14.522292 8.507031 9.648058 48 H 7.112382 9.906904 12.410768 6.241880 8.171118 6 7 8 9 10 6 N 0.000000 7 N 5.087368 0.000000 8 N 6.958251 2.252903 0.000000 9 N 7.607399 10.698835 12.696963 0.000000 10 C 3.226935 2.969655 4.486858 10.377530 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579284 2.425268 3.605171 10.428678 1.545785 13 C 4.666533 3.410018 4.383515 11.818157 1.533410 14 C 3.019467 5.376204 7.008327 10.088753 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294069 4.653276 12.918551 2.574774 17 C 5.492393 3.693144 4.701722 12.209586 2.546597 18 C 1.376308 5.984721 7.752670 6.861463 4.433727 19 C 6.846918 5.213874 5.196277 14.214288 3.864318 20 C 6.827356 4.717728 5.237473 13.562337 3.841697 21 C 6.052018 2.196928 1.323246 12.283114 3.593647 22 C 2.313833 6.462458 7.935159 7.769895 4.806102 23 C 7.389034 5.365671 5.447590 14.484114 4.329446 24 C 2.452421 6.704202 8.605414 5.392099 5.544180 25 C 6.396819 1.322826 1.352472 11.742133 4.116343 26 C 3.741541 7.872283 9.663242 4.830548 6.828227 27 C 2.828037 6.526524 8.607480 4.831674 5.610363 28 C 4.875571 8.735140 10.594080 3.509015 7.928364 29 C 4.212726 7.539448 9.636869 3.509857 6.902645 30 C 5.068657 8.590327 10.586156 2.591064 7.965390 31 C 6.463134 9.723951 11.726081 1.162565 9.283273 32 H 3.327852 4.960026 6.081280 10.933323 2.142473 33 H 2.963553 2.729713 4.163201 9.454124 2.159293 34 H 4.058850 3.300632 3.916767 11.109299 2.193480 35 H 2.788122 5.285240 7.158648 9.303915 2.827149 36 H 4.057268 5.498996 6.957694 11.052912 2.764282 37 H 3.253074 6.381035 7.968076 10.129829 3.498754 38 H 3.782605 1.922947 4.052168 9.714904 1.932041 39 H 5.264603 3.544454 4.943676 11.507192 2.708017 40 H 7.579328 6.049205 5.749358 15.054184 4.727129 41 H 7.569097 5.295114 5.825792 13.971491 4.711786 42 H 6.403039 3.226026 2.152159 12.889661 4.002481 43 H 3.357720 7.319623 8.675943 7.741088 5.824843 44 H 7.100264 2.102367 2.149252 11.905191 4.950401 45 H 4.105071 8.272023 9.904637 5.631900 7.116547 46 H 2.446780 5.796932 7.957696 5.651584 4.833269 47 H 5.842282 9.677993 11.460588 3.491130 8.905629 48 H 4.842186 7.688917 9.846715 3.492782 7.233082 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444989 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606643 6.109612 5.429634 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568921 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699145 8.332877 6.603241 4.727327 27 C 5.217127 5.830192 7.057438 5.365858 4.119316 28 C 7.357798 7.829669 9.436959 7.676779 5.974430 29 C 6.579118 7.097677 8.327161 6.637401 5.504343 30 C 7.539898 8.008559 9.439472 7.696283 6.304057 31 C 8.914087 9.331451 10.738668 9.001613 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639793 4.941121 40 H 5.146288 5.084519 3.426270 5.612968 6.464294 41 H 5.626457 5.709688 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915532 6.385464 5.613512 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353313 6.867848 8.598602 6.913319 4.857715 46 H 4.563709 5.238373 6.214077 4.601214 3.711200 47 H 8.297505 8.728317 10.419848 8.653567 6.871321 48 H 7.042615 7.535599 8.578716 6.964287 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286964 6.822391 4.495996 4.968145 22 C 6.654566 7.289049 1.372883 8.007195 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913193 7.792711 1.469597 9.263348 9.160904 25 C 4.872963 4.317712 7.249485 5.538848 5.043199 26 C 9.123300 9.148827 2.509596 10.488299 10.514155 27 C 8.115601 7.575796 2.480455 9.415111 8.945828 28 C 10.319258 10.143259 3.778283 11.676397 11.521165 29 C 9.436337 8.743968 3.759877 10.718595 10.103326 30 C 10.464987 9.967251 4.270428 11.786440 11.340182 31 C 11.810367 11.184777 5.698906 13.117174 12.547710 32 H 2.737015 3.852672 4.305993 3.966693 4.819044 33 H 4.135343 4.487780 3.623222 5.466240 5.743389 34 H 2.891723 4.125677 4.780401 4.168581 5.119714 35 H 4.551925 3.838214 4.086938 5.570422 4.988461 36 H 3.353741 2.998932 5.341285 4.134714 3.840107 37 H 4.532376 4.627627 4.294389 5.493421 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668794 4.780927 7.095497 4.354108 5.341673 43 H 7.573030 8.328271 2.219346 8.915064 9.581338 44 H 5.759225 4.866043 7.954523 6.319972 5.496431 45 H 9.244680 9.539163 2.743429 10.612915 10.879281 46 H 7.354771 6.618013 2.667358 8.608596 7.975695 47 H 11.249571 11.172440 4.654133 12.615848 12.549387 48 H 9.777730 8.828067 4.627650 11.004652 10.153460 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037195 8.844632 0.000000 24 C 7.818882 2.537353 9.797081 0.000000 25 C 2.088739 7.657310 5.589387 7.946453 0.000000 26 C 8.862955 3.025482 11.097319 1.402697 9.064232 27 C 7.984695 3.773955 9.757047 1.402233 7.758660 28 C 9.902634 4.408293 12.201455 2.424119 9.891029 29 C 9.122056 4.955586 10.990918 2.424830 8.704963 30 C 10.024502 5.215434 12.158398 2.801036 9.731453 31 C 11.252005 6.620271 13.428515 4.229534 10.809436 32 H 4.930824 4.211480 4.838607 5.685552 6.023371 33 H 3.202863 3.816508 6.126076 4.650519 3.870170 34 H 2.644789 4.594471 5.109625 6.045820 4.134127 35 H 6.391990 4.863346 5.725936 4.887791 6.513148 36 H 6.129251 5.779495 4.314442 6.389364 6.559636 37 H 6.991319 4.636316 5.930453 5.351450 7.578925 38 H 3.677035 5.657196 5.118488 5.617437 3.140621 39 H 4.676561 7.271158 3.372597 7.414519 4.264838 40 H 5.005810 8.508710 2.162030 9.979219 6.286146 41 H 5.754875 9.427748 2.144408 9.833103 5.510596 42 H 1.081211 6.934987 5.133603 8.207325 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462059 44 H 3.134424 8.477095 6.176308 8.510970 1.081432 45 H 9.013460 2.728763 11.340496 2.164408 9.441415 46 H 7.380017 4.038002 8.852413 2.146097 7.047826 47 H 10.755492 5.068601 13.191472 3.407417 10.804142 48 H 9.450316 5.897567 11.144755 3.408387 8.807491 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388426 33 H 5.725522 4.966989 6.828992 6.204686 7.040118 34 H 7.068899 6.511090 8.290277 7.818763 8.626465 35 H 6.226419 4.672827 7.165449 5.859221 7.012553 36 H 7.684404 6.353349 8.742041 7.592877 8.706707 37 H 6.512755 5.538049 7.608109 6.788537 7.732868 38 H 6.938077 5.278513 7.794415 6.355114 7.544671 39 H 8.800231 7.018366 9.686722 8.094069 9.376968 40 H 11.145380 10.239275 12.382390 11.570184 12.582162 41 H 11.211812 9.487216 12.145807 10.566712 11.856792 42 H 9.183097 8.533709 10.303103 9.726961 10.555368 43 H 2.918084 4.319907 4.253430 5.319743 5.296387 44 H 9.627902 8.173468 10.343177 8.998745 10.058161 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357897 3.258344 0.000000 34 H 9.988497 2.601623 1.779663 0.000000 35 H 8.253812 3.058795 4.256967 4.739253 0.000000 36 H 9.985146 2.498108 4.714014 4.523973 1.776346 37 H 9.041028 2.475312 4.855035 4.871368 1.774353 38 H 8.712694 4.031751 2.592358 3.460473 3.481579 39 H 10.525760 4.311678 4.524648 4.584618 3.532024 40 H 13.939635 4.492692 6.144238 4.648626 6.441870 41 H 13.001245 5.798418 6.596812 6.120343 5.549357 42 H 11.829099 4.890919 3.587057 2.544328 6.824865 43 H 6.630529 5.144576 4.654976 5.374498 5.920463 44 H 11.039495 6.955054 4.764170 5.186305 7.108648 45 H 4.580027 6.837090 5.912224 7.075698 6.696516 46 H 4.596277 5.570195 4.496226 6.015857 3.807046 47 H 2.674027 8.950326 7.709049 9.123502 8.187714 48 H 2.674470 8.045957 6.706674 8.351601 6.071862 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154011 4.697137 2.411793 0.000000 40 H 4.939452 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298834 42 H 6.393123 7.164718 4.507246 5.345637 4.643433 43 H 6.815851 5.598359 6.650636 8.331592 9.348625 44 H 7.243033 8.325245 3.664404 4.647506 7.102013 45 H 7.999389 6.733024 7.454299 9.302719 11.181028 46 H 5.516841 4.917001 4.383097 6.004438 9.485086 47 H 9.730296 8.526097 8.819271 10.742554 13.283892 48 H 7.835129 7.195733 6.452897 8.072272 11.914035 41 42 43 44 45 41 H 0.000000 42 H 6.217968 0.000000 43 H 10.472933 7.598095 0.000000 44 H 5.773459 4.165658 9.284025 0.000000 45 H 11.648916 9.211034 2.254677 10.087569 0.000000 46 H 8.470169 7.992503 4.791076 7.437644 4.296215 47 H 13.195933 11.108673 4.702317 11.263264 2.453246 48 H 10.512144 10.144084 6.341850 8.983162 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497477468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2490 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2247 2052. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000002902 -0.000002035 2 9 0.000000434 -0.000002118 -0.000000393 3 9 -0.000000295 0.000001385 0.000000443 4 8 -0.000000295 0.000001380 0.000000633 5 7 0.000000051 -0.000000984 0.000003001 6 7 0.000000184 -0.000000165 -0.000001442 7 7 -0.000000134 0.000000313 0.000003637 8 7 0.000000103 -0.000000966 0.000005167 9 7 -0.000000418 0.000002178 -0.000000784 10 6 -0.000000046 0.000000063 0.000000162 11 6 0.000000056 -0.000000313 -0.000001478 12 6 0.000000198 -0.000001198 0.000001365 13 6 -0.000000126 0.000000412 0.000000266 14 6 -0.000000119 0.000000999 -0.000002587 15 6 0.000000242 -0.000001107 -0.000001533 16 6 0.000000093 -0.000000684 -0.000000039 17 6 -0.000000329 0.000001870 0.000000688 18 6 0.000000203 -0.000001162 -0.000001634 19 6 0.000000198 -0.000000392 0.000000115 20 6 -0.000000487 0.000002238 0.000000657 21 6 0.000000286 -0.000001716 0.000003784 22 6 0.000000608 -0.000002684 -0.000001952 23 6 -0.000000252 0.000001088 0.000000348 24 6 0.000000148 -0.000000445 -0.000001442 25 6 -0.000000316 0.000000372 0.000004968 26 6 0.000000284 -0.000001311 -0.000001735 27 6 -0.000000188 0.000001077 -0.000000972 28 6 0.000000180 -0.000000646 -0.000001492 29 6 -0.000000401 0.000001756 -0.000000859 30 6 -0.000000215 0.000000891 -0.000001081 31 6 -0.000000180 0.000001627 -0.000000978 32 1 0.000000301 -0.000001229 -0.000001855 33 1 0.000000237 -0.000001382 0.000001362 34 1 0.000000441 -0.000002319 0.000000979 35 1 -0.000000307 0.000001919 -0.000002279 36 1 -0.000000216 0.000001482 -0.000002551 37 1 -0.000000027 0.000000665 -0.000003780 38 1 -0.000000333 0.000001445 0.000001740 39 1 -0.000000582 0.000002762 0.000000814 40 1 0.000000237 -0.000001292 -0.000000215 41 1 -0.000000703 0.000003378 0.000000933 42 1 0.000000464 -0.000002769 0.000003475 43 1 0.000000764 -0.000003581 -0.000002132 44 1 -0.000000380 0.000001149 0.000005847 45 1 0.000000556 -0.000002477 -0.000002117 46 1 -0.000000313 0.000001717 -0.000000751 47 1 0.000000320 -0.000001275 -0.000001808 48 1 -0.000000557 0.000002949 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005847 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000022 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 21 22 100 DE= -3.27D-11 DEPred=-4.79D-12 R= 6.84D+00 Trust test= 6.84D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00070 0.00225 0.00274 0.00358 0.00517 Eigenvalues --- 0.00567 0.00992 0.01250 0.01505 0.01552 Eigenvalues --- 0.01820 0.01935 0.01977 0.02077 0.02083 Eigenvalues --- 0.02137 0.02149 0.02171 0.02177 0.02195 Eigenvalues --- 0.02198 0.02209 0.02212 0.02240 0.02251 Eigenvalues --- 0.02261 0.02271 0.02277 0.02308 0.02483 Eigenvalues --- 0.02521 0.02594 0.02941 0.03893 0.04302 Eigenvalues --- 0.04895 0.04972 0.05521 0.05616 0.05693 Eigenvalues --- 0.05877 0.05950 0.06611 0.06758 0.07038 Eigenvalues --- 0.07310 0.08251 0.08608 0.09441 0.12334 Eigenvalues --- 0.14376 0.15046 0.15812 0.15959 0.15981 Eigenvalues --- 0.16003 0.16004 0.16011 0.16014 0.16016 Eigenvalues --- 0.16059 0.16084 0.16184 0.17048 0.17450 Eigenvalues --- 0.17957 0.18878 0.20362 0.21980 0.22285 Eigenvalues --- 0.22736 0.22862 0.23401 0.23927 0.24176 Eigenvalues --- 0.24269 0.24648 0.24910 0.25008 0.25035 Eigenvalues --- 0.25197 0.25829 0.25962 0.26811 0.27556 Eigenvalues --- 0.28426 0.28872 0.29580 0.30268 0.31211 Eigenvalues --- 0.32904 0.32995 0.33877 0.34454 0.34512 Eigenvalues --- 0.34571 0.34662 0.34828 0.35085 0.35390 Eigenvalues --- 0.35407 0.35456 0.35481 0.35508 0.35554 Eigenvalues --- 0.35592 0.35675 0.35736 0.36068 0.36071 Eigenvalues --- 0.36397 0.41250 0.42220 0.42464 0.42851 Eigenvalues --- 0.42989 0.44402 0.45396 0.45683 0.46497 Eigenvalues --- 0.46780 0.47228 0.47622 0.47690 0.47948 Eigenvalues --- 0.49114 0.49441 0.49554 0.50385 0.53012 Eigenvalues --- 0.53556 0.54442 0.56403 0.57498 0.61977 Eigenvalues --- 0.64425 0.67135 1.26311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.47251488D-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= 6.98965220D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 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0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000033 0.000004 NO Predicted change in Energy=-5.705818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702353 2.570468 2 9 0 -3.564994 -1.114161 1.737633 3 9 0 -6.999102 -1.095558 -1.435132 4 8 0 -0.862145 0.280397 -1.255506 5 7 0 -2.126938 2.034445 0.725064 6 7 0 1.548477 -1.023544 0.234885 7 7 0 -1.823583 2.734427 -0.388056 8 7 0 -3.505485 3.733563 0.729308 9 7 0 8.645245 0.941905 -1.674413 10 6 0 -1.552604 -0.212124 -0.136559 11 6 0 -0.885707 -1.564385 0.263643 12 6 0 -1.427504 0.802198 1.023162 13 6 0 -3.028602 -0.454414 -0.474303 14 6 0 -0.803196 -2.516057 -0.930985 15 6 0 0.477799 -1.384754 0.873810 16 6 0 -3.962324 -0.889766 0.466356 17 6 0 -3.505771 -0.248706 -1.770252 18 6 0 2.649113 -0.969167 1.059426 19 6 0 -5.297605 -1.112374 0.175635 20 6 0 -4.837417 -0.458858 -2.113364 21 6 0 -3.131496 2.640549 1.374624 22 6 0 2.401409 -1.305553 2.367208 23 6 0 -5.712471 -0.887612 -1.128186 24 6 0 3.944249 -0.567407 0.492923 25 6 0 -2.680125 3.741448 -0.342092 26 6 0 5.121814 -0.587536 1.254826 27 6 0 4.012583 -0.151010 -0.844313 28 6 0 6.331139 -0.200207 0.703334 29 6 0 5.217089 0.237967 -1.407353 30 6 0 6.385642 0.216285 -0.634565 31 6 0 7.631329 0.616238 -1.208071 32 1 0 -1.529128 -2.009811 1.028755 33 1 0 -0.369360 1.031719 1.173149 34 1 0 -1.842801 0.403445 1.948678 35 1 0 -0.146166 -2.103362 -1.697945 36 1 0 -1.793765 -2.677193 -1.363966 37 1 0 -0.405031 -3.482881 -0.612476 38 1 0 -1.058663 1.234913 -1.317614 39 1 0 -2.798060 0.078626 -2.523536 40 1 0 -5.985817 -1.448908 0.941743 41 1 0 -5.195629 -0.296167 -3.123569 42 1 0 -3.545586 2.261316 2.298599 43 1 0 3.084232 -1.338189 3.204185 44 1 0 -2.700282 4.504337 -1.108310 45 1 0 5.100822 -0.914083 2.289257 46 1 0 3.102709 -0.136404 -1.433675 47 1 0 7.236267 -0.220360 1.300803 48 1 0 5.259432 0.559939 -2.442462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600773 4.267208 6.291881 0.000000 5 N 5.063959 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330482 8.709492 3.119715 4.806271 7 N 5.921079 4.728921 6.523125 2.774724 1.349457 8 N 7.144567 4.951836 6.341180 4.780281 2.188015 9 N 9.346241 12.843652 15.778279 9.539577 11.090133 10 C 3.853433 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661521 2.958338 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915799 4.088320 6.376616 2.815838 5.020145 15 C 1.747397 4.142895 7.830638 3.016979 4.300895 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252688 9.966286 4.387397 5.651915 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133426 4.649724 21 C 5.945905 3.797044 6.067257 4.199745 1.341055 22 C 1.710911 6.002579 10.142558 5.127385 5.861582 23 C 7.490145 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631315 11.124445 5.184322 6.609299 25 C 7.062650 5.355856 6.576088 4.014754 2.087750 26 C 4.699993 8.716138 12.426205 6.546971 7.726567 27 C 4.971359 8.063112 11.067902 4.911025 6.703199 28 C 6.074220 9.991923 13.530337 7.470701 8.748326 29 C 6.288585 9.425718 12.288791 6.081278 7.855524 30 C 6.761531 10.315646 13.472684 7.274620 8.810125 31 C 8.186045 11.705943 14.731983 8.500244 10.048487 32 H 2.768400 2.334405 6.068543 3.302691 4.099465 33 H 3.267986 3.890440 7.435181 2.589533 2.072515 34 H 3.397290 2.305129 6.347017 3.353151 2.058671 35 H 4.379791 4.946726 6.931628 2.527980 5.188051 36 H 4.785271 3.898748 5.440788 3.102744 5.164745 37 H 3.825520 4.595565 7.061009 3.845088 5.932526 38 H 5.197552 4.597214 6.382298 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323011 3.850849 40 H 6.934183 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446154 42 H 5.850919 3.421828 6.093942 4.874070 2.130738 43 H 2.446363 6.812721 11.102061 6.171106 6.684085 44 H 7.997382 6.357250 7.067212 4.608913 3.128953 45 H 4.430974 8.685660 12.661444 7.039112 7.961220 46 H 4.901270 7.447917 10.147245 3.990681 6.059864 47 H 6.773856 10.846978 14.522295 8.507041 9.648068 48 H 7.112381 9.906881 12.410763 6.241851 8.171036 6 7 8 9 10 6 N 0.000000 7 N 5.087355 0.000000 8 N 6.958236 2.252903 0.000000 9 N 7.607399 10.698794 12.696908 0.000000 10 C 3.226929 2.969653 4.486860 10.377518 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579269 2.425268 3.605171 10.428647 1.545785 13 C 4.666530 3.410017 4.383519 11.818149 1.533410 14 C 3.019473 5.376202 7.008329 10.088767 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294067 4.653280 12.918541 2.574774 17 C 5.492392 3.693143 4.701730 12.209583 2.546597 18 C 1.376308 5.984716 7.752659 6.861462 4.433725 19 C 6.846914 5.213872 5.196282 14.214281 3.864318 20 C 6.827356 4.717728 5.237482 13.562337 3.841697 21 C 6.052002 2.196928 1.323246 12.283064 3.593650 22 C 2.313833 6.462466 7.935162 7.769894 4.806106 23 C 7.389033 5.365670 5.447598 14.484112 4.329446 24 C 2.452421 6.704186 8.605391 5.392099 5.544174 25 C 6.396806 1.322826 1.352472 11.742083 4.116343 26 C 3.741540 7.872295 9.663247 4.830548 6.828231 27 C 2.828039 6.526465 8.607412 4.831675 5.610344 28 C 4.875570 8.735141 10.594073 3.509015 7.928364 29 C 4.212727 7.539386 9.636794 3.509858 6.902625 30 C 5.068657 8.590295 10.586113 2.591064 7.965380 31 C 6.463134 9.723914 11.726030 1.162565 9.283262 32 H 3.327853 4.960026 6.081282 10.933325 2.142472 33 H 2.963535 2.729714 4.163200 9.454087 2.159293 34 H 4.058835 3.300632 3.916767 11.109267 2.193480 35 H 2.788128 5.285237 7.158650 9.303929 2.827149 36 H 4.057273 5.498993 6.957699 11.052925 2.764282 37 H 3.253084 6.381033 7.968078 10.129853 3.498754 38 H 3.782600 1.922946 4.052169 9.714885 1.932041 39 H 5.264604 3.544455 4.943683 11.507192 2.708017 40 H 7.579325 6.049202 5.749363 15.054176 4.727129 41 H 7.569099 5.295114 5.825802 13.971494 4.711786 42 H 6.403022 3.226026 2.152159 12.889609 4.002484 43 H 3.357720 7.319634 8.675946 7.741086 5.824846 44 H 7.100252 2.102367 2.149252 11.905140 4.950400 45 H 4.105068 8.272062 9.904674 5.631901 7.116558 46 H 2.446783 5.796839 7.957598 5.651584 4.833237 47 H 5.842280 9.678011 11.460600 3.491130 8.905634 48 H 4.842189 7.688828 9.846612 3.492782 7.233055 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901187 3.067794 0.000000 15 C 1.504566 2.904349 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486170 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444980 5.903705 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836801 5.823824 20 C 4.742190 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606649 6.109615 5.429631 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524920 24 C 4.937105 5.568904 7.040521 5.325692 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142382 26 C 6.166602 6.699148 8.332879 6.603235 4.727325 27 C 5.217129 5.830147 7.057425 5.365882 4.119317 28 C 7.357797 7.829664 9.436959 7.676777 5.974429 29 C 6.579120 7.097631 8.327148 6.637425 5.504344 30 C 7.539899 8.008532 9.439465 7.696294 6.304057 31 C 8.914088 9.331422 10.738661 9.001626 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230453 3.120606 35 H 2.164542 4.181928 3.539034 1.090978 2.742199 36 H 2.170719 4.235409 2.693895 1.093007 3.440646 37 H 2.163160 4.699220 4.009218 1.093039 2.718561 38 H 3.219683 2.408841 2.728673 3.779487 3.745092 39 H 3.758317 3.870536 2.129939 3.639792 4.941123 40 H 5.146288 5.084518 3.426270 5.612974 6.464291 41 H 5.626456 5.709689 3.426319 5.387838 7.025087 42 H 5.084486 2.870895 3.915539 6.385469 5.613508 43 H 4.945540 5.449208 7.188815 5.796473 3.496614 44 H 6.481074 4.457462 5.009887 7.274359 6.979283 45 H 6.353309 6.867871 8.598610 6.913300 4.857712 46 H 4.563713 5.238306 6.214056 4.601255 3.711202 47 H 8.297503 8.728323 10.419852 8.653558 6.871319 48 H 7.042619 7.535538 8.578698 6.964321 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638459 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738763 4.286971 6.822378 4.496002 4.968153 22 C 6.654564 7.289052 1.372883 8.007192 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792711 1.469597 9.263343 9.160905 25 C 4.872963 4.317715 7.249478 5.538848 5.043202 26 C 9.123299 9.148832 2.509596 10.488298 10.514159 27 C 8.115588 7.575788 2.480454 9.415101 8.945824 28 C 10.319256 10.143263 3.778282 11.676395 11.521169 29 C 9.436323 8.743960 3.759877 10.718585 10.103322 30 C 10.464979 9.967249 4.270427 11.786433 11.340182 31 C 11.810358 11.184775 5.698906 13.117168 12.547710 32 H 2.737013 3.852668 4.305993 3.966690 4.819040 33 H 4.135342 4.487780 3.623211 5.466239 5.743389 34 H 2.891722 4.125678 4.780389 4.168581 5.119715 35 H 4.551931 3.838219 4.086940 5.570429 4.988467 36 H 3.353748 2.998931 5.341287 4.134722 3.840108 37 H 4.532379 4.627627 4.294393 5.493424 5.571663 38 H 4.015975 2.897300 4.925027 5.070323 4.216760 39 H 3.351529 1.084177 6.603574 3.866747 2.148513 40 H 2.152476 3.866009 8.649047 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668802 4.780936 7.095482 4.354117 5.341684 43 H 7.573027 8.328274 2.219346 8.915060 9.581340 44 H 5.759224 4.866045 7.954518 6.319972 5.496433 45 H 9.244684 9.539172 2.743428 10.612917 10.879288 46 H 7.354751 6.617999 2.667358 8.608582 7.975686 47 H 11.249571 11.172447 4.654133 12.615849 12.549393 48 H 9.777712 8.828055 4.627650 11.004639 10.153453 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037202 8.844631 0.000000 24 C 7.818858 2.537353 9.797080 0.000000 25 C 2.088739 7.657317 5.589389 7.946434 0.000000 26 C 8.862957 3.025483 11.097320 1.402697 9.064243 27 C 7.984632 3.773953 9.757041 1.402233 7.758595 28 C 9.902626 4.408293 12.201456 2.424119 9.891028 29 C 9.121988 4.955585 10.990912 2.424830 8.704892 30 C 10.024461 5.215433 12.158396 2.801036 9.731415 31 C 11.251958 6.620270 13.428513 4.229534 10.809391 32 H 4.930827 4.211479 4.838603 5.685552 6.023371 33 H 3.202862 3.816514 6.126076 4.650498 3.870171 34 H 2.644789 4.594470 5.109625 6.045802 4.134127 35 H 6.391992 4.863343 5.725943 4.887797 6.513147 36 H 6.129256 5.779493 4.314447 6.389369 6.559636 37 H 6.991322 4.636311 5.930455 5.351461 7.578925 38 H 3.677036 5.657206 5.118489 5.617431 3.140621 39 H 4.676568 7.271163 3.372597 7.414521 4.264842 40 H 5.005815 8.508705 2.162030 9.979213 6.286146 41 H 5.754884 9.427750 2.144408 9.833105 5.510600 42 H 1.081211 6.934984 5.133614 8.207299 3.148502 43 H 7.603481 1.080668 9.816029 2.946977 8.462068 44 H 3.134424 8.477104 6.176309 8.510953 1.081432 45 H 9.013491 2.728765 11.340499 2.164408 9.441456 46 H 7.379928 4.038000 8.852403 2.146097 7.047727 47 H 10.755499 5.068601 13.191475 3.407417 10.804159 48 H 9.450225 5.897566 11.144746 3.408387 8.807389 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072445 7.516553 8.388428 33 H 5.725526 4.966933 6.828986 6.204631 7.040086 34 H 7.068899 6.511047 8.290269 7.818719 8.626438 35 H 6.226411 4.672854 7.165446 5.859247 7.012564 36 H 7.684398 6.353371 8.742039 7.592899 8.706717 37 H 6.512746 5.538089 7.608107 6.788577 7.732888 38 H 6.938088 5.278478 7.794419 6.355078 7.544656 39 H 8.800238 7.018361 9.686729 8.094064 9.376969 40 H 11.145378 10.239265 12.382386 11.570173 12.582154 41 H 11.211818 9.487215 12.145813 10.566712 11.856795 42 H 9.183095 8.533647 10.303090 9.726895 10.555325 43 H 2.918085 4.319904 4.253430 5.319740 5.296385 44 H 9.627916 8.173402 10.343179 8.998672 10.058123 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357862 3.258346 0.000000 34 H 9.988468 2.601625 1.779663 0.000000 35 H 8.253826 3.058795 4.256962 4.739252 0.000000 36 H 9.985158 2.498109 4.714012 4.523975 1.776346 37 H 9.041051 2.475312 4.855033 4.871368 1.774353 38 H 8.712676 4.031752 2.592359 3.460473 3.481577 39 H 10.525760 4.311674 4.524649 4.584619 3.532027 40 H 13.939627 4.492689 6.144237 4.648625 6.441877 41 H 13.001249 5.798414 6.596813 6.120344 5.549363 42 H 11.829051 4.890924 3.587054 2.544329 6.824868 43 H 6.630527 5.144576 4.654983 5.374498 5.920459 44 H 11.039450 6.955054 4.764171 5.186305 7.108646 45 H 4.580028 6.837084 5.912253 7.075717 6.696495 46 H 4.596277 5.570200 4.496143 6.015797 3.807092 47 H 2.674027 8.950324 7.709057 9.123505 8.187704 48 H 2.674470 8.045962 6.706602 8.351545 6.071900 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814773 0.000000 39 H 3.154006 4.697135 2.411794 0.000000 40 H 4.939462 6.139855 6.048507 4.950082 0.000000 41 H 4.509786 6.277783 4.766568 2.499769 4.298834 42 H 6.393132 7.164723 4.507248 5.345645 4.643441 43 H 6.815848 5.598354 6.650646 8.331597 9.348619 44 H 7.243031 8.325243 3.664403 4.647509 7.102012 45 H 7.999370 6.732993 7.454325 9.302730 11.181028 46 H 5.516876 4.917064 4.383036 6.004424 9.485072 47 H 9.730287 8.526084 8.819285 10.742564 13.283891 48 H 7.835161 7.195789 6.452844 8.072261 11.914022 41 42 43 44 45 41 H 0.000000 42 H 6.217979 0.000000 43 H 10.472935 7.598092 0.000000 44 H 5.773462 4.165658 9.284036 0.000000 45 H 11.648923 9.211060 2.254683 10.087614 0.000000 46 H 8.470164 7.992419 4.791072 7.437543 4.296215 47 H 13.195941 11.108675 4.702319 11.263285 2.453247 48 H 10.512141 10.143997 6.341846 8.983054 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502437096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2605. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1312 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2605. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3377 2814. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003014 -0.000002019 2 9 0.000000457 -0.000002160 -0.000000212 3 9 -0.000000138 0.000001407 0.000000484 4 8 -0.000000309 0.000001340 0.000000606 5 7 0.000000202 -0.000000976 0.000002897 6 7 -0.000000001 -0.000000317 -0.000001464 7 7 -0.000000171 0.000000460 0.000003462 8 7 -0.000000073 -0.000001047 0.000005213 9 7 -0.000000450 0.000002150 -0.000000789 10 6 0.000000074 0.000000121 0.000000219 11 6 0.000000135 -0.000000406 -0.000001455 12 6 0.000000262 -0.000001333 0.000001397 13 6 0.000000046 0.000000486 0.000000206 14 6 -0.000000093 0.000001001 -0.000002616 15 6 0.000000264 -0.000000902 -0.000001613 16 6 -0.000000008 -0.000000700 -0.000000035 17 6 -0.000000510 0.000001887 0.000000476 18 6 0.000000260 -0.000001172 -0.000001663 19 6 0.000000039 -0.000000413 0.000000027 20 6 -0.000000435 0.000002229 0.000000757 21 6 0.000000053 -0.000001511 0.000003882 22 6 0.000000549 -0.000002604 -0.000001844 23 6 -0.000000338 0.000001084 0.000000273 24 6 0.000000201 -0.000000443 -0.000001407 25 6 -0.000000064 0.000000217 0.000005071 26 6 0.000000299 -0.000001291 -0.000001698 27 6 -0.000000221 0.000001061 -0.000001049 28 6 0.000000161 -0.000000644 -0.000001436 29 6 -0.000000379 0.000001739 -0.000000875 30 6 -0.000000196 0.000000910 -0.000001123 31 6 -0.000000146 0.000001640 -0.000000964 32 1 0.000000301 -0.000001232 -0.000001851 33 1 0.000000221 -0.000001382 0.000001350 34 1 0.000000431 -0.000002301 0.000000976 35 1 -0.000000324 0.000001906 -0.000002262 36 1 -0.000000214 0.000001483 -0.000002541 37 1 -0.000000040 0.000000679 -0.000003786 38 1 -0.000000378 0.000001464 0.000001765 39 1 -0.000000557 0.000002780 0.000000848 40 1 0.000000267 -0.000001299 -0.000000192 41 1 -0.000000696 0.000003376 0.000000957 42 1 0.000000470 -0.000002773 0.000003467 43 1 0.000000788 -0.000003574 -0.000002121 44 1 -0.000000393 0.000001160 0.000005854 45 1 0.000000556 -0.000002449 -0.000002131 46 1 -0.000000315 0.000001695 -0.000000758 47 1 0.000000326 -0.000001257 -0.000001797 48 1 -0.000000561 0.000002927 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005854 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000047 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 21 22 101 DE= 2.09D-11 DEPred=-5.71D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 Eigenvalues --- 0.00088 0.00125 0.00269 0.00366 0.00507 Eigenvalues --- 0.00575 0.00990 0.01252 0.01509 0.01554 Eigenvalues --- 0.01822 0.01936 0.01976 0.02076 0.02083 Eigenvalues --- 0.02137 0.02149 0.02173 0.02177 0.02195 Eigenvalues --- 0.02199 0.02210 0.02212 0.02240 0.02250 Eigenvalues --- 0.02258 0.02271 0.02277 0.02310 0.02485 Eigenvalues --- 0.02522 0.02596 0.02944 0.03895 0.04314 Eigenvalues --- 0.04872 0.04973 0.05525 0.05619 0.05698 Eigenvalues --- 0.05894 0.05949 0.06617 0.06759 0.07052 Eigenvalues --- 0.07342 0.08229 0.08662 0.09440 0.12364 Eigenvalues --- 0.14597 0.15199 0.15758 0.15959 0.15982 Eigenvalues --- 0.16003 0.16005 0.16011 0.16015 0.16019 Eigenvalues --- 0.16060 0.16093 0.16182 0.17089 0.17484 Eigenvalues --- 0.17949 0.18870 0.20552 0.22042 0.22317 Eigenvalues --- 0.22744 0.23035 0.23436 0.23939 0.24270 Eigenvalues --- 0.24329 0.24661 0.24897 0.25008 0.25028 Eigenvalues --- 0.25200 0.25837 0.25977 0.26807 0.27641 Eigenvalues --- 0.28440 0.28977 0.29574 0.30398 0.31203 Eigenvalues --- 0.32895 0.33037 0.34199 0.34460 0.34533 Eigenvalues --- 0.34575 0.34655 0.34828 0.35109 0.35355 Eigenvalues --- 0.35404 0.35449 0.35471 0.35500 0.35553 Eigenvalues --- 0.35590 0.35670 0.35764 0.36058 0.36079 Eigenvalues --- 0.36511 0.41263 0.42270 0.42458 0.42910 Eigenvalues --- 0.42995 0.44576 0.45373 0.45681 0.46505 Eigenvalues --- 0.46787 0.47329 0.47636 0.47698 0.48014 Eigenvalues --- 0.49116 0.49471 0.50259 0.50559 0.52977 Eigenvalues --- 0.53578 0.54643 0.56440 0.57509 0.62126 Eigenvalues --- 0.64294 0.67150 1.26220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.64760087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30922 0.69078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 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-3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 -0.00000 -0.00000 3.13810 D101 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D102 0.01068 -0.00000 -0.00000 -0.00000 -0.00000 0.01068 D103 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D104 -3.13138 -0.00000 -0.00000 -0.00000 -0.00000 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-1.566996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702348 2.570466 2 9 0 -3.564996 -1.114170 1.737628 3 9 0 -6.999099 -1.095557 -1.435142 4 8 0 -0.862145 0.280407 -1.255500 5 7 0 -2.126944 2.034444 0.725077 6 7 0 1.548478 -1.023543 0.234883 7 7 0 -1.823589 2.734432 -0.388040 8 7 0 -3.505496 3.733557 0.729327 9 7 0 8.645251 0.941884 -1.674422 10 6 0 -1.552604 -0.212120 -0.136557 11 6 0 -0.885705 -1.564382 0.263639 12 6 0 -1.427507 0.802196 1.023169 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803194 -2.516049 -0.930992 15 6 0 0.477800 -1.384752 0.873807 16 6 0 -3.962325 -0.889769 0.466351 17 6 0 -3.505770 -0.248697 -1.770253 18 6 0 2.649114 -0.969164 1.059424 19 6 0 -5.297605 -1.112378 0.175627 20 6 0 -4.837415 -0.458850 -2.113367 21 6 0 -3.131505 2.640541 1.374638 22 6 0 2.401408 -1.305548 2.367207 23 6 0 -5.712469 -0.887610 -1.128193 24 6 0 3.944251 -0.567407 0.492921 25 6 0 -2.680133 3.741451 -0.342072 26 6 0 5.121809 -0.587498 1.254836 27 6 0 4.012593 -0.151051 -0.844327 28 6 0 6.331135 -0.200175 0.703342 29 6 0 5.217100 0.237920 -1.407369 30 6 0 6.385646 0.216274 -0.634570 31 6 0 7.631334 0.616222 -1.208078 32 1 0 -1.529126 -2.009812 1.028750 33 1 0 -0.369364 1.031719 1.173158 34 1 0 -1.842804 0.403438 1.948683 35 1 0 -0.146164 -2.103350 -1.697950 36 1 0 -1.793762 -2.677184 -1.363975 37 1 0 -0.405027 -3.482874 -0.612487 38 1 0 -1.058665 1.234923 -1.317604 39 1 0 -2.798057 0.078640 -2.523534 40 1 0 -5.985817 -1.448917 0.941733 41 1 0 -5.195625 -0.296154 -3.123572 42 1 0 -3.545596 2.261302 2.298610 43 1 0 3.084231 -1.338186 3.204184 44 1 0 -2.700291 4.504343 -1.108286 45 1 0 5.100811 -0.914009 2.289278 46 1 0 3.102724 -0.136473 -1.433698 47 1 0 7.236258 -0.220299 1.300820 48 1 0 5.259448 0.559860 -2.442488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600769 4.267208 6.291880 0.000000 5 N 5.063952 3.606525 6.180724 2.932413 0.000000 6 N 2.560063 5.330485 8.709492 3.119717 4.806277 7 N 5.921073 4.728921 6.523124 2.774725 1.349457 8 N 7.144561 4.951835 6.341177 4.780281 2.188015 9 N 9.346242 12.843658 15.778279 9.539581 11.090151 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661515 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088319 6.376614 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016978 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252691 9.966286 4.387396 5.651918 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945899 3.797042 6.067254 4.199745 1.341055 22 C 1.710911 6.002581 10.142559 5.127381 5.861579 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631319 11.124445 5.184323 6.609306 25 C 7.062644 5.355855 6.576087 4.014755 2.087750 26 C 4.699993 8.716137 12.426203 6.546965 7.726554 27 C 4.971360 8.063122 11.067905 4.911037 6.703232 28 C 6.074220 9.991924 13.530335 7.470696 8.748319 29 C 6.288586 9.425729 12.288794 6.081290 7.855558 30 C 6.761532 10.315652 13.472684 7.274623 8.810139 31 C 8.186046 11.705949 14.731983 8.500248 10.048504 32 H 2.768400 2.334405 6.068544 3.302691 4.099464 33 H 3.267979 3.890441 7.435181 2.589533 2.072515 34 H 3.397284 2.305130 6.347018 3.353151 2.058671 35 H 4.379792 4.946725 6.931626 2.527982 5.188052 36 H 4.785274 3.898746 5.440786 3.102745 5.164744 37 H 3.825525 4.595563 7.061008 3.845089 5.932526 38 H 5.197547 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850849 40 H 6.934185 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446154 42 H 5.850914 3.421826 6.093939 4.874069 2.130738 43 H 2.446362 6.812723 11.102061 6.171103 6.684081 44 H 7.997376 6.357250 7.067211 4.608914 3.128953 45 H 4.430975 8.685655 12.661441 7.039100 7.961190 46 H 4.901271 7.447932 10.147250 3.990706 6.059919 47 H 6.773856 10.846976 14.522292 8.507033 9.648051 48 H 7.112381 9.906894 12.410767 6.241870 8.171086 6 7 8 9 10 6 N 0.000000 7 N 5.087361 0.000000 8 N 6.958242 2.252903 0.000000 9 N 7.607399 10.698813 12.696932 0.000000 10 C 3.226932 2.969654 4.486859 10.377523 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579275 2.425268 3.605171 10.428660 1.545785 13 C 4.666531 3.410017 4.383518 11.818153 1.533410 14 C 3.019470 5.376203 7.008329 10.088760 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653278 12.918545 2.574774 17 C 5.492393 3.693143 4.701728 12.209585 2.546597 18 C 1.376308 5.984718 7.752663 6.861463 4.433726 19 C 6.846916 5.213871 5.196280 14.214285 3.864318 20 C 6.827356 4.717727 5.237479 13.562337 3.841697 21 C 6.052008 2.196928 1.323246 12.283085 3.593649 22 C 2.313833 6.462462 7.935159 7.769895 4.806104 23 C 7.389033 5.365669 5.447595 14.484113 4.329446 24 C 2.452421 6.704193 8.605400 5.392099 5.544176 25 C 6.396811 1.322826 1.352472 11.742106 4.116343 26 C 3.741541 7.872281 9.663233 4.830548 6.828226 27 C 2.828038 6.526502 8.607452 4.831675 5.610355 28 C 4.875571 8.735133 10.594066 3.509015 7.928362 29 C 4.212726 7.539423 9.636837 3.509857 6.902637 30 C 5.068657 8.590310 10.586131 2.591064 7.965385 31 C 6.463134 9.723932 11.726052 1.162565 9.283266 32 H 3.327852 4.960025 6.081281 10.933325 2.142472 33 H 2.963542 2.729714 4.163200 9.454103 2.159293 34 H 4.058840 3.300632 3.916767 11.109280 2.193480 35 H 2.788125 5.285239 7.158650 9.303922 2.827150 36 H 4.057271 5.498993 6.957697 11.052918 2.764282 37 H 3.253081 6.381034 7.968077 10.129843 3.498754 38 H 3.782603 1.922947 4.052169 9.714894 1.932041 39 H 5.264603 3.544455 4.943682 11.507193 2.708017 40 H 7.579326 6.049202 5.749360 15.054180 4.727129 41 H 7.569098 5.295113 5.825799 13.971493 4.711786 42 H 6.403028 3.226026 2.152159 12.889630 4.002483 43 H 3.357720 7.319630 8.675944 7.741088 5.824845 44 H 7.100258 2.102367 2.149253 11.905164 4.950400 45 H 4.105071 8.272029 9.904638 5.631900 7.116548 46 H 2.446780 5.796901 7.957662 5.651584 4.833258 47 H 5.842282 9.677990 11.460578 3.491130 8.905628 48 H 4.842187 7.688884 9.846675 3.492782 7.233072 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444983 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606647 6.109615 5.429632 22 C 3.911152 4.572703 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176069 6.524920 24 C 4.937105 5.568910 7.040523 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699139 8.332876 6.603242 4.727327 27 C 5.217128 5.830173 7.057433 5.365867 4.119316 28 C 7.357798 7.829660 9.436957 7.676781 5.974430 29 C 6.579118 7.097656 8.327155 6.637410 5.504343 30 C 7.539898 8.008543 9.439468 7.696289 6.304057 31 C 8.914087 9.331434 10.738664 9.001620 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758317 3.870536 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612972 6.464292 41 H 5.626456 5.709689 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915537 6.385467 5.613509 43 H 4.945540 5.449206 7.188814 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353313 6.867848 8.598603 6.913317 4.857715 46 H 4.563710 5.238348 6.214070 4.601227 3.711200 47 H 8.297505 8.728311 10.419847 8.653568 6.871321 48 H 7.042616 7.535574 8.578710 6.964299 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286970 6.822382 4.496000 4.968151 22 C 6.654564 7.289051 1.372883 8.007193 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913189 7.792711 1.469597 9.263345 9.160905 25 C 4.872962 4.317714 7.249480 5.538847 5.043201 26 C 9.123298 9.148828 2.509596 10.488297 10.514156 27 C 8.115596 7.575794 2.480454 9.415107 8.945828 28 C 10.319255 10.143260 3.778283 11.676395 11.521166 29 C 9.436331 8.743965 3.759877 10.718591 10.103325 30 C 10.464982 9.967250 4.270427 11.786436 11.340182 31 C 11.810362 11.184776 5.698907 13.117171 12.547710 32 H 2.737014 3.852670 4.305994 3.966691 4.819041 33 H 4.135343 4.487780 3.623214 5.466240 5.743389 34 H 2.891723 4.125678 4.780392 4.168582 5.119715 35 H 4.551930 3.838218 4.086939 5.570428 4.988466 36 H 3.353746 2.998930 5.341286 4.134720 3.840107 37 H 4.532378 4.627627 4.294392 5.493422 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216758 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668799 4.780934 7.095486 4.354114 5.341682 43 H 7.573028 8.328272 2.219346 8.915061 9.581339 44 H 5.759223 4.866044 7.954520 6.319970 5.496432 45 H 9.244679 9.539165 2.743429 10.612913 10.879283 46 H 7.354764 6.618010 2.667357 8.608591 7.975693 47 H 11.249568 11.172441 4.654134 12.615846 12.549388 48 H 9.777723 8.828064 4.627650 11.004648 10.153459 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037200 8.844631 0.000000 24 C 7.818867 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589388 7.946441 0.000000 26 C 8.862945 3.025482 11.097318 1.402697 9.064227 27 C 7.984669 3.773954 9.757045 1.402233 7.758635 28 C 9.902620 4.408293 12.201455 2.424119 9.891019 29 C 9.122026 4.955586 10.990916 2.424830 8.704934 30 C 10.024478 5.215434 12.158397 2.801036 9.731432 31 C 11.251978 6.620271 13.428514 4.229534 10.809412 32 H 4.930826 4.211479 4.838605 5.685552 6.023371 33 H 3.202862 3.816510 6.126076 4.650505 3.870171 34 H 2.644789 4.594468 5.109626 6.045808 4.134127 35 H 6.391992 4.863344 5.725941 4.887794 6.513149 36 H 6.129254 5.779494 4.314445 6.389367 6.559635 37 H 6.991321 4.636314 5.930454 5.351458 7.578925 38 H 3.677036 5.657202 5.118487 5.617434 3.140621 39 H 4.676566 7.271160 3.372597 7.414520 4.264841 40 H 5.005813 8.508706 2.162030 9.979216 6.286145 41 H 5.754882 9.427749 2.144408 9.833104 5.510599 42 H 1.081211 6.934983 5.133611 8.207308 3.148502 43 H 7.603479 1.080668 9.816030 2.946978 8.462064 44 H 3.134424 8.477100 6.176307 8.510960 1.081432 45 H 9.013459 2.728764 11.340495 2.164408 9.441420 46 H 7.379985 4.038002 8.852410 2.146097 7.047793 47 H 10.755481 5.068601 13.191472 3.407417 10.804136 48 H 9.450280 5.897567 11.144753 3.408387 8.807453 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137920 8.072446 7.516551 8.388427 33 H 5.725515 4.966965 6.828981 6.204661 7.040099 34 H 7.068891 6.511071 8.290266 7.818742 8.626449 35 H 6.226418 4.672836 7.165450 5.859230 7.012558 36 H 7.684404 6.353356 8.742043 7.592885 8.706712 37 H 6.512758 5.538065 7.608115 6.788554 7.732880 38 H 6.938078 5.278501 7.794414 6.355100 7.544664 39 H 8.800233 7.018365 9.686724 8.094068 9.376968 40 H 11.145377 10.239271 12.382387 11.570179 12.582158 41 H 11.211814 9.487217 12.145810 10.566713 11.856794 42 H 9.183084 8.533681 10.303085 9.726931 10.555342 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627899 8.173443 10.343169 8.998716 10.058140 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357876 3.258345 0.000000 34 H 9.988479 2.601624 1.779663 0.000000 35 H 8.253819 3.058795 4.256963 4.739252 0.000000 36 H 9.985152 2.498109 4.714012 4.523974 1.776346 37 H 9.041042 2.475312 4.855034 4.871368 1.774353 38 H 8.712685 4.031751 2.592359 3.460473 3.481579 39 H 10.525761 4.311675 4.524649 4.584619 3.532026 40 H 13.939631 4.492691 6.144238 4.648626 6.441876 41 H 13.001248 5.798415 6.596812 6.120344 5.549362 42 H 11.829071 4.890921 3.587055 2.544328 6.824868 43 H 6.630529 5.144576 4.654980 5.374497 5.920460 44 H 11.039471 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837089 5.912225 7.075696 6.696512 46 H 4.596277 5.570196 4.496195 6.015834 3.807060 47 H 2.674027 8.950326 7.709042 9.123494 8.187713 48 H 2.674470 8.045958 6.706644 8.351577 6.071875 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154006 4.697135 2.411793 0.000000 40 H 4.939459 6.139853 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766566 2.499769 4.298833 42 H 6.393129 7.164721 4.507247 5.345643 4.643439 43 H 6.815849 5.598356 6.650643 8.331595 9.348621 44 H 7.243031 8.325244 3.664403 4.647508 7.102011 45 H 7.999386 6.733021 7.454305 9.302722 11.181026 46 H 5.516851 4.917022 4.383078 6.004435 9.485081 47 H 9.730296 8.526100 8.819272 10.742557 13.283889 48 H 7.835140 7.195755 6.452878 8.072270 11.914031 41 42 43 44 45 41 H 0.000000 42 H 6.217977 0.000000 43 H 10.472934 7.598091 0.000000 44 H 5.773460 4.165658 9.284031 0.000000 45 H 11.648918 9.211029 2.254678 10.087576 0.000000 46 H 8.470170 7.992472 4.791075 7.437611 4.296215 47 H 13.195935 11.108658 4.702318 11.263260 2.453246 48 H 10.512145 10.144048 6.341849 8.983123 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500051283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1325 377. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002938 -0.000002007 2 9 0.000000411 -0.000002110 -0.000000437 3 9 -0.000000341 0.000001383 0.000000424 4 8 -0.000000288 0.000001395 0.000000603 5 7 0.000000118 -0.000000949 0.000002908 6 7 0.000000177 -0.000000241 -0.000001405 7 7 -0.000000193 0.000000302 0.000003734 8 7 0.000000056 -0.000000900 0.000005077 9 7 -0.000000387 0.000002175 -0.000000800 10 6 -0.000000050 0.000000089 0.000000223 11 6 0.000000102 -0.000000353 -0.000001492 12 6 0.000000176 -0.000001166 0.000001331 13 6 -0.000000143 0.000000392 0.000000289 14 6 -0.000000133 0.000001002 -0.000002596 15 6 0.000000207 -0.000001009 -0.000001568 16 6 0.000000183 -0.000000688 0.000000024 17 6 -0.000000353 0.000001888 0.000000652 18 6 0.000000289 -0.000001140 -0.000001592 19 6 0.000000118 -0.000000393 0.000000058 20 6 -0.000000474 0.000002238 0.000000638 21 6 0.000000328 -0.000001763 0.000003770 22 6 0.000000604 -0.000002634 -0.000002004 23 6 -0.000000197 0.000001079 0.000000409 24 6 0.000000095 -0.000000467 -0.000001460 25 6 -0.000000265 0.000000328 0.000005018 26 6 0.000000261 -0.000001298 -0.000001764 27 6 -0.000000170 0.000001064 -0.000000930 28 6 0.000000182 -0.000000640 -0.000001531 29 6 -0.000000383 0.000001758 -0.000000829 30 6 -0.000000180 0.000000900 -0.000001097 31 6 -0.000000268 0.000001612 -0.000000942 32 1 0.000000305 -0.000001252 -0.000001849 33 1 0.000000238 -0.000001385 0.000001363 34 1 0.000000440 -0.000002312 0.000000970 35 1 -0.000000311 0.000001916 -0.000002274 36 1 -0.000000223 0.000001476 -0.000002554 37 1 -0.000000021 0.000000657 -0.000003787 38 1 -0.000000333 0.000001436 0.000001752 39 1 -0.000000573 0.000002772 0.000000815 40 1 0.000000256 -0.000001295 -0.000000198 41 1 -0.000000702 0.000003377 0.000000936 42 1 0.000000433 -0.000002770 0.000003519 43 1 0.000000763 -0.000003587 -0.000002139 44 1 -0.000000393 0.000001146 0.000005866 45 1 0.000000561 -0.000002486 -0.000002104 46 1 -0.000000307 0.000001727 -0.000000761 47 1 0.000000314 -0.000001283 -0.000001804 48 1 -0.000000561 0.000002949 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000001598 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 0.000000022 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 21 22 102 DE= 1.64D-11 DEPred=-1.57D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00065 0.00224 0.00281 0.00358 0.00520 Eigenvalues --- 0.00567 0.00991 0.01244 0.01504 0.01556 Eigenvalues --- 0.01821 0.01933 0.01973 0.02077 0.02082 Eigenvalues --- 0.02137 0.02149 0.02170 0.02178 0.02195 Eigenvalues --- 0.02199 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02308 0.02484 Eigenvalues --- 0.02522 0.02594 0.02943 0.03896 0.04304 Eigenvalues --- 0.04897 0.04972 0.05519 0.05617 0.05693 Eigenvalues --- 0.05901 0.05947 0.06612 0.06759 0.07046 Eigenvalues --- 0.07281 0.08276 0.08606 0.09461 0.12327 Eigenvalues --- 0.14361 0.15086 0.15862 0.15967 0.15983 Eigenvalues --- 0.16003 0.16004 0.16012 0.16014 0.16019 Eigenvalues --- 0.16061 0.16089 0.16194 0.17088 0.17458 Eigenvalues --- 0.17989 0.18898 0.20532 0.21964 0.22310 Eigenvalues --- 0.22742 0.22866 0.23411 0.23942 0.24154 Eigenvalues --- 0.24274 0.24655 0.24927 0.25009 0.25053 Eigenvalues --- 0.25217 0.25834 0.25974 0.26830 0.27565 Eigenvalues --- 0.28447 0.28862 0.29608 0.30210 0.31304 Eigenvalues --- 0.32980 0.33018 0.33854 0.34454 0.34507 Eigenvalues --- 0.34573 0.34673 0.34831 0.35104 0.35398 Eigenvalues --- 0.35415 0.35471 0.35481 0.35511 0.35557 Eigenvalues --- 0.35606 0.35681 0.35757 0.36060 0.36114 Eigenvalues --- 0.36374 0.41257 0.42221 0.42473 0.42861 Eigenvalues --- 0.43021 0.44381 0.45386 0.45695 0.46474 Eigenvalues --- 0.46776 0.47280 0.47657 0.47688 0.47987 Eigenvalues --- 0.49091 0.49427 0.49519 0.50373 0.53153 Eigenvalues --- 0.53555 0.54451 0.56429 0.57550 0.62064 Eigenvalues --- 0.64537 0.67270 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.74924837D-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: 0.63538 0.36462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 0.00000 2.27413 A6 1.95597 0.00000 -0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 -0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 0.00000 0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 -0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 0.00000 1.92026 A33 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 -0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 -0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 0.00000 2.00063 A46 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 -0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 -0.00000 0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 -0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 0.00000 -0.00000 0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 0.00000 2.10715 A59 2.25386 -0.00000 -0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 -0.00000 0.00000 0.00000 2.00230 A67 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 -0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 -0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 -0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 -0.00000 0.00000 2.07249 A72 2.10987 0.00000 -0.00000 0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 -0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 -0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 -0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 -0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 A85 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D1 0.00662 -0.00000 -0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13422 0.00000 -0.00000 -0.00000 -0.00000 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 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0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.977364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702334 2.570471 2 9 0 -3.564998 -1.114172 1.737626 3 9 0 -6.999095 -1.095564 -1.435150 4 8 0 -0.862144 0.280412 -1.255496 5 7 0 -2.126950 2.034445 0.725079 6 7 0 1.548480 -1.023541 0.234884 7 7 0 -1.823593 2.734435 -0.388035 8 7 0 -3.505508 3.733554 0.729325 9 7 0 8.645254 0.941869 -1.674429 10 6 0 -1.552605 -0.212117 -0.136554 11 6 0 -0.885704 -1.564378 0.263643 12 6 0 -1.427512 0.802199 1.023173 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803191 -2.516046 -0.930988 15 6 0 0.477801 -1.384746 0.873811 16 6 0 -3.962325 -0.889771 0.466349 17 6 0 -3.505767 -0.248697 -1.770254 18 6 0 2.649116 -0.969160 1.059425 19 6 0 -5.297604 -1.112383 0.175622 20 6 0 -4.837411 -0.458852 -2.113371 21 6 0 -3.131517 2.640539 1.374636 22 6 0 2.401410 -1.305536 2.367210 23 6 0 -5.712466 -0.887615 -1.128198 24 6 0 3.944253 -0.567406 0.492921 25 6 0 -2.680141 3.741451 -0.342070 26 6 0 5.121813 -0.587510 1.254831 27 6 0 4.012593 -0.151043 -0.844326 28 6 0 6.331140 -0.200190 0.703336 29 6 0 5.217100 0.237925 -1.407369 30 6 0 6.385649 0.216267 -0.634574 31 6 0 7.631338 0.616211 -1.208083 32 1 0 -1.529124 -2.009809 1.028754 33 1 0 -0.369369 1.031724 1.173164 34 1 0 -1.842810 0.403440 1.948686 35 1 0 -0.146162 -2.103346 -1.697947 36 1 0 -1.793759 -2.677183 -1.363970 37 1 0 -0.405023 -3.482870 -0.612483 38 1 0 -1.058666 1.234927 -1.317600 39 1 0 -2.798054 0.078642 -2.523533 40 1 0 -5.985817 -1.448924 0.941726 41 1 0 -5.195620 -0.296156 -3.123576 42 1 0 -3.545610 2.261298 2.298606 43 1 0 3.084232 -1.338169 3.204187 44 1 0 -2.700298 4.504344 -1.108284 45 1 0 5.100817 -0.914029 2.289270 46 1 0 3.102722 -0.136456 -1.433693 47 1 0 7.236265 -0.220324 1.300810 48 1 0 5.259447 0.559871 -2.442486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063948 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119717 4.806283 7 N 5.921067 4.728923 6.523126 2.774725 1.349457 8 N 7.144557 4.951834 6.341174 4.780280 2.188015 9 N 9.346242 12.843664 15.778279 9.539584 11.090164 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661511 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966286 4.387395 5.651923 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945896 3.797041 6.067251 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127378 5.861579 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631324 11.124445 5.184323 6.609314 25 C 7.062638 5.355856 6.576086 4.014754 2.087749 26 C 4.699993 8.716144 12.426204 6.546967 7.726568 27 C 4.971360 8.063125 11.067903 4.911036 6.703236 28 C 6.074220 9.991931 13.530336 7.470699 8.748335 29 C 6.288586 9.425732 12.288792 6.081289 7.855564 30 C 6.761532 10.315657 13.472684 7.274624 8.810151 31 C 8.186046 11.705955 14.731983 8.500250 10.048517 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267973 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946723 6.931622 2.527982 5.188052 36 H 4.785275 3.898742 5.440782 3.102747 5.164744 37 H 3.825529 4.595562 7.061006 3.845090 5.932527 38 H 5.197542 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934188 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850912 3.421823 6.093933 4.874068 2.130738 43 H 2.446362 6.812727 11.102063 6.171099 6.684080 44 H 7.997370 6.357251 7.067211 4.608913 3.128953 45 H 4.430974 8.685662 12.661444 7.039103 7.961207 46 H 4.901271 7.447932 10.147247 3.990701 6.059916 47 H 6.773856 10.846984 14.522293 8.507036 9.648069 48 H 7.112381 9.906896 12.410764 6.241869 8.171089 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958248 2.252903 0.000000 9 N 7.607399 10.698825 12.696951 0.000000 10 C 3.226934 2.969654 4.486858 10.377527 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579281 2.425268 3.605171 10.428671 1.545785 13 C 4.666532 3.410018 4.383515 11.818155 1.533410 14 C 3.019468 5.376204 7.008327 10.088756 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653276 12.918549 2.574774 17 C 5.492392 3.693144 4.701724 12.209584 2.546597 18 C 1.376308 5.984720 7.752669 6.861463 4.433727 19 C 6.846917 5.213873 5.196277 14.214287 3.864318 20 C 6.827355 4.717728 5.237475 13.562336 3.841697 21 C 6.052015 2.196928 1.323246 12.283103 3.593648 22 C 2.313833 6.462460 7.935160 7.769895 4.806103 23 C 7.389033 5.365671 5.447592 14.484113 4.329446 24 C 2.452421 6.704199 8.605410 5.392099 5.544178 25 C 6.396816 1.322826 1.352472 11.742121 4.116343 26 C 3.741540 7.872293 9.663251 4.830549 6.828230 27 C 2.828038 6.526503 8.607456 4.831675 5.610356 28 C 4.875571 8.735147 10.594086 3.509015 7.928366 29 C 4.212727 7.539427 9.636844 3.509857 6.902638 30 C 5.068657 8.590320 10.586147 2.591064 7.965388 31 C 6.463134 9.723943 11.726070 1.162565 9.283270 32 H 3.327852 4.960026 6.081280 10.933324 2.142473 33 H 2.963550 2.729713 4.163201 9.454116 2.159293 34 H 4.058847 3.300632 3.916767 11.109292 2.193480 35 H 2.788123 5.285240 7.158648 9.303918 2.827150 36 H 4.057269 5.498995 6.957695 11.052915 2.764282 37 H 3.253076 6.381035 7.968076 10.129835 3.498754 38 H 3.782604 1.922947 4.052168 9.714900 1.932041 39 H 5.264602 3.544455 4.943678 11.507191 2.708017 40 H 7.579328 6.049204 5.749358 15.054183 4.727129 41 H 7.569097 5.295114 5.825795 13.971490 4.711786 42 H 6.403035 3.226026 2.152159 12.889649 4.002481 43 H 3.357720 7.319625 8.675944 7.741087 5.824843 44 H 7.100262 2.102367 2.149252 11.905179 4.950400 45 H 4.105070 8.272044 9.904660 5.631901 7.116553 46 H 2.446782 5.796895 7.957658 5.651584 4.833256 47 H 5.842281 9.678007 11.460603 3.491130 8.905633 48 H 4.842188 7.688885 9.846679 3.492782 7.233073 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486173 17 C 3.568261 3.636861 1.396242 3.626177 4.914315 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572704 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568917 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166603 6.699151 8.332879 6.603236 4.727326 27 C 5.217128 5.830177 7.057433 5.365867 4.119317 28 C 7.357797 7.829672 9.436960 7.676775 5.974430 29 C 6.579118 7.097662 8.327156 6.637409 5.504344 30 C 7.539898 8.008553 9.439470 7.696286 6.304057 31 C 8.914087 9.331444 10.738666 9.001616 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464294 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915533 6.385464 5.613511 43 H 4.945540 5.449205 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353311 6.867862 8.598606 6.913309 4.857713 46 H 4.563711 5.238347 6.214068 4.601230 3.711201 47 H 8.297504 8.728325 10.419851 8.653561 6.871320 48 H 7.042617 7.535578 8.578709 6.964300 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286966 6.822389 4.495997 4.968147 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792710 1.469597 9.263347 9.160904 25 C 4.872962 4.317713 7.249484 5.538847 5.043200 26 C 9.123302 9.148829 2.509596 10.488300 10.514156 27 C 8.115596 7.575791 2.480454 9.415107 8.945825 28 C 10.319259 10.143261 3.778282 11.676398 11.521166 29 C 9.436332 8.743963 3.759877 10.718591 10.103323 30 C 10.464985 9.967250 4.270427 11.786438 11.340180 31 C 11.810365 11.184776 5.698907 13.117173 12.547709 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551927 3.838215 4.086938 5.570424 4.988462 36 H 3.353742 2.998931 5.341285 4.134716 3.840106 37 H 4.532377 4.627627 4.294389 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668795 4.780929 7.095495 4.354109 5.341676 43 H 7.573030 8.328271 2.219346 8.915064 9.581339 44 H 5.759224 4.866043 7.954522 6.319971 5.496432 45 H 9.244684 9.539166 2.743428 10.612917 10.879284 46 H 7.354763 6.618006 2.667358 8.608589 7.975689 47 H 11.249573 11.172443 4.654133 12.615850 12.549389 48 H 9.777723 8.828061 4.627650 11.004647 10.153455 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818878 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589387 7.946449 0.000000 26 C 8.862963 3.025482 11.097320 1.402697 9.064242 27 C 7.984674 3.773954 9.757044 1.402233 7.758637 28 C 9.902639 4.408293 12.201456 2.424119 9.891036 29 C 9.122034 4.955586 10.990914 2.424830 8.704939 30 C 10.024493 5.215434 12.158397 2.801036 9.731445 31 C 11.251995 6.620270 13.428514 4.229534 10.809426 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202863 3.816510 6.126076 4.650515 3.870171 34 H 2.644789 4.594471 5.109626 6.045816 4.134127 35 H 6.391991 4.863345 5.725937 4.887792 6.513148 36 H 6.129252 5.779495 4.314442 6.389365 6.559636 37 H 6.991319 4.636315 5.930453 5.351453 7.578925 38 H 3.677035 5.657199 5.118488 5.617436 3.140621 39 H 4.676563 7.271158 3.372597 7.414518 4.264839 40 H 5.005811 8.508710 2.162030 9.979218 6.286145 41 H 5.754878 9.427748 2.144408 9.833102 5.510598 42 H 1.081211 6.934987 5.133606 8.207320 3.148502 43 H 7.603480 1.080668 9.816031 2.946978 8.462061 44 H 3.134424 8.477097 6.176307 8.510967 1.081432 45 H 9.013481 2.728764 11.340498 2.164408 9.441438 46 H 7.379983 4.038001 8.852407 2.146097 7.047787 47 H 10.755505 5.068601 13.191474 3.407417 10.804157 48 H 9.450284 5.897567 11.144750 3.408387 8.807454 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072445 7.516551 8.388427 33 H 5.725529 4.966970 6.828996 6.204668 7.040110 34 H 7.068903 6.511076 8.290279 7.818749 8.626459 35 H 6.226413 4.672837 7.165445 5.859230 7.012555 36 H 7.684399 6.353357 8.742038 7.592884 8.706709 37 H 6.512748 5.538064 7.608104 6.788551 7.732873 38 H 6.938083 5.278500 7.794419 6.355101 7.544668 39 H 8.800233 7.018362 9.686724 8.094065 9.376967 40 H 11.145381 10.239271 12.382391 11.570180 12.582160 41 H 11.211814 9.487214 12.145808 10.566709 11.856791 42 H 9.183104 8.533688 10.303106 9.726940 10.555358 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627913 8.173445 10.343185 8.998720 10.058152 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357889 3.258344 0.000000 34 H 9.988490 2.601623 1.779663 0.000000 35 H 8.253815 3.058795 4.256966 4.739253 0.000000 36 H 9.985149 2.498108 4.714013 4.523973 1.776346 37 H 9.041034 2.475312 4.855035 4.871368 1.774353 38 H 8.712690 4.031751 2.592358 3.460473 3.481579 39 H 10.525759 4.311677 4.524648 4.584619 3.532024 40 H 13.939633 4.492692 6.144238 4.648626 6.441872 41 H 13.001245 5.798417 6.596812 6.120344 5.549358 42 H 11.829089 4.890919 3.587057 2.544328 6.824866 43 H 6.630528 5.144577 4.654977 5.374498 5.920461 44 H 11.039485 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837087 5.912241 7.075711 6.696504 46 H 4.596278 5.570197 4.496195 6.015835 3.807064 47 H 2.674027 8.950325 7.709059 9.123509 8.187707 48 H 2.674470 8.045959 6.706649 8.351582 6.071876 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154009 4.697136 2.411793 0.000000 40 H 4.939454 6.139851 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393124 7.164719 4.507246 5.345639 4.643434 43 H 6.815850 5.598358 6.650638 8.331592 9.348625 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999379 6.733007 7.454311 9.302723 11.181031 46 H 5.516855 4.917027 4.383072 6.004430 9.485080 47 H 9.730290 8.526088 8.819280 10.742557 13.283894 48 H 7.835141 7.195755 6.452877 8.072266 11.914030 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598095 0.000000 44 H 5.773460 4.165658 9.284027 0.000000 45 H 11.648918 9.211053 2.254680 10.087593 0.000000 46 H 8.470165 7.992471 4.791074 7.437604 4.296215 47 H 13.195935 11.108684 4.702318 11.263281 2.453246 48 H 10.512140 10.144054 6.341848 8.983123 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498808983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2529 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2502 988. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002955 -0.000001980 2 9 0.000000393 -0.000002093 -0.000000528 3 9 -0.000000408 0.000001375 0.000000407 4 8 -0.000000288 0.000001414 0.000000597 5 7 0.000000055 -0.000000940 0.000002943 6 7 0.000000348 -0.000000162 -0.000001408 7 7 -0.000000208 0.000000119 0.000003887 8 7 0.000000058 -0.000000845 0.000005065 9 7 -0.000000405 0.000002179 -0.000000788 10 6 -0.000000130 0.000000081 0.000000247 11 6 0.000000022 -0.000000312 -0.000001521 12 6 0.000000110 -0.000001050 0.000001339 13 6 -0.000000252 0.000000339 0.000000295 14 6 -0.000000136 0.000000990 -0.000002603 15 6 0.000000160 -0.000001079 -0.000001518 16 6 0.000000240 -0.000000666 -0.000000016 17 6 -0.000000232 0.000001875 0.000000798 18 6 0.000000296 -0.000001146 -0.000001569 19 6 0.000000226 -0.000000385 0.000000129 20 6 -0.000000478 0.000002255 0.000000572 21 6 0.000000541 -0.000001923 0.000003710 22 6 0.000000629 -0.000002623 -0.000002101 23 6 -0.000000209 0.000001071 0.000000462 24 6 0.000000056 -0.000000469 -0.000001474 25 6 -0.000000348 0.000000463 0.000004969 26 6 0.000000132 -0.000001299 -0.000001793 27 6 -0.000000181 0.000001014 -0.000000829 28 6 0.000000174 -0.000000682 -0.000001321 29 6 -0.000000588 0.000001728 -0.000000932 30 6 -0.000000261 0.000000883 -0.000001074 31 6 0.000000006 0.000001692 -0.000001069 32 1 0.000000321 -0.000001248 -0.000001847 33 1 0.000000236 -0.000001397 0.000001364 34 1 0.000000467 -0.000002309 0.000000939 35 1 -0.000000303 0.000001921 -0.000002277 36 1 -0.000000215 0.000001482 -0.000002548 37 1 -0.000000018 0.000000650 -0.000003779 38 1 -0.000000307 0.000001433 0.000001722 39 1 -0.000000582 0.000002765 0.000000796 40 1 0.000000238 -0.000001292 -0.000000213 41 1 -0.000000718 0.000003380 0.000000908 42 1 0.000000434 -0.000002746 0.000003506 43 1 0.000000735 -0.000003589 -0.000002158 44 1 -0.000000392 0.000001157 0.000005848 45 1 0.000000578 -0.000002455 -0.000002106 46 1 -0.000000271 0.000001706 -0.000000767 47 1 0.000000352 -0.000001246 -0.000001798 48 1 -0.000000525 0.000002941 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001599 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 0.000000059 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 21 22 103 DE= -5.46D-12 DEPred=-1.98D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 Eigenvalues --- 0.00077 0.00186 0.00270 0.00362 0.00515 Eigenvalues --- 0.00565 0.00986 0.01253 0.01509 0.01555 Eigenvalues --- 0.01819 0.01923 0.01979 0.02076 0.02083 Eigenvalues --- 0.02137 0.02150 0.02174 0.02178 0.02195 Eigenvalues --- 0.02197 0.02209 0.02212 0.02240 0.02251 Eigenvalues --- 0.02258 0.02271 0.02277 0.02307 0.02485 Eigenvalues --- 0.02521 0.02609 0.02949 0.03879 0.04289 Eigenvalues --- 0.04880 0.04976 0.05523 0.05620 0.05696 Eigenvalues --- 0.05865 0.05947 0.06636 0.06762 0.07056 Eigenvalues --- 0.07330 0.08237 0.08634 0.09455 0.12355 Eigenvalues --- 0.14560 0.15146 0.15725 0.15956 0.15983 Eigenvalues --- 0.16003 0.16004 0.16013 0.16015 0.16019 Eigenvalues --- 0.16061 0.16101 0.16185 0.17004 0.17504 Eigenvalues --- 0.17954 0.18908 0.20234 0.22019 0.22295 Eigenvalues --- 0.22763 0.22968 0.23370 0.23912 0.24220 Eigenvalues --- 0.24276 0.24624 0.24907 0.25007 0.25026 Eigenvalues --- 0.25201 0.25829 0.25986 0.26803 0.27663 Eigenvalues --- 0.28345 0.28906 0.29505 0.30231 0.31050 Eigenvalues --- 0.32655 0.33051 0.34135 0.34454 0.34527 Eigenvalues --- 0.34578 0.34645 0.34817 0.35113 0.35350 Eigenvalues --- 0.35405 0.35452 0.35476 0.35491 0.35554 Eigenvalues --- 0.35593 0.35680 0.35812 0.36036 0.36068 Eigenvalues --- 0.36450 0.41184 0.42195 0.42471 0.42905 Eigenvalues --- 0.43066 0.44699 0.45453 0.45674 0.46479 Eigenvalues --- 0.46784 0.47294 0.47617 0.47700 0.47907 Eigenvalues --- 0.49160 0.49317 0.49478 0.50243 0.53176 Eigenvalues --- 0.53563 0.54420 0.56335 0.57552 0.62094 Eigenvalues --- 0.64489 0.67215 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.07311872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44168 0.55832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 -0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 -0.00000 0.00000 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3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.741922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702362 2.570462 2 9 0 -3.564992 -1.114164 1.737631 3 9 0 -6.999105 -1.095553 -1.435128 4 8 0 -0.862147 0.280399 -1.255508 5 7 0 -2.126935 2.034444 0.725068 6 7 0 1.548477 -1.023544 0.234882 7 7 0 -1.823583 2.734428 -0.388051 8 7 0 -3.505482 3.733562 0.729319 9 7 0 8.645246 0.941904 -1.674411 10 6 0 -1.552604 -0.212123 -0.136561 11 6 0 -0.885707 -1.564386 0.263637 12 6 0 -1.427502 0.802195 1.023162 13 6 0 -3.028602 -0.454412 -0.474304 14 6 0 -0.803196 -2.516055 -0.930994 15 6 0 0.477798 -1.384758 0.873805 16 6 0 -3.962324 -0.889766 0.466355 17 6 0 -3.505774 -0.248701 -1.770252 18 6 0 2.649112 -0.969169 1.059424 19 6 0 -5.297605 -1.112373 0.175636 20 6 0 -4.837420 -0.458852 -2.113362 21 6 0 -3.131492 2.640547 1.374632 22 6 0 2.401407 -1.305560 2.367204 23 6 0 -5.712473 -0.887608 -1.128183 24 6 0 3.944248 -0.567407 0.492923 25 6 0 -2.680123 3.741450 -0.342083 26 6 0 5.121807 -0.587506 1.254836 27 6 0 4.012589 -0.151039 -0.844322 28 6 0 6.331133 -0.200177 0.703345 29 6 0 5.217095 0.237938 -1.407361 30 6 0 6.385642 0.216285 -0.634563 31 6 0 7.631330 0.616238 -1.208069 32 1 0 -1.529129 -2.009814 1.028748 33 1 0 -0.369357 1.031715 1.173148 34 1 0 -1.842797 0.403440 1.948678 35 1 0 -0.146165 -2.103358 -1.697952 36 1 0 -1.793765 -2.677188 -1.363977 37 1 0 -0.405033 -3.482881 -0.612487 38 1 0 -1.058665 1.234916 -1.317614 39 1 0 -2.798063 0.078632 -2.523536 40 1 0 -5.985816 -1.448908 0.941744 41 1 0 -5.195633 -0.296159 -3.123566 42 1 0 -3.545580 2.261313 2.298607 43 1 0 3.084230 -1.338201 3.204181 44 1 0 -2.700282 4.504339 -1.108299 45 1 0 5.100811 -0.914027 2.289275 46 1 0 3.102720 -0.136456 -1.433691 47 1 0 7.236256 -0.220307 1.300821 48 1 0 5.259443 0.559887 -2.442477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433433 0.000000 3 F 8.743882 4.675455 0.000000 4 O 4.600775 4.267208 6.291881 0.000000 5 N 5.063958 3.606525 6.180725 2.932412 0.000000 6 N 2.560063 5.330481 8.709493 3.119717 4.806269 7 N 5.921080 4.728921 6.523124 2.774724 1.349457 8 N 7.144567 4.951837 6.341182 4.780281 2.188015 9 N 9.346242 12.843651 15.778282 9.539580 11.090132 10 C 3.853433 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661521 2.958338 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915799 4.088322 6.376618 2.815837 5.020146 15 C 1.747397 4.142894 7.830638 3.016981 4.300895 16 C 5.223969 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613554 3.610101 2.744754 3.652474 18 C 2.535535 6.252686 9.966286 4.387399 5.651913 19 C 6.530852 2.332762 2.343063 4.864286 4.500831 20 C 7.395902 4.108364 2.353352 4.133426 4.649725 21 C 5.945904 3.797044 6.067258 4.199745 1.341055 22 C 1.710911 6.002576 10.142557 5.127387 5.861580 23 C 7.490144 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631313 11.124446 5.184325 6.609296 25 C 7.062651 5.355856 6.576089 4.014755 2.087750 26 C 4.699993 8.716131 12.426203 6.546968 7.726548 27 C 4.971360 8.063115 11.067907 4.911035 6.703214 28 C 6.074220 9.991918 13.530336 7.470698 8.748310 29 C 6.288586 9.425721 12.288796 6.081286 7.855538 30 C 6.761532 10.315645 13.472686 7.274622 8.810124 31 C 8.186046 11.705942 14.731986 8.500247 10.048486 32 H 2.768399 2.334405 6.068542 3.302691 4.099465 33 H 3.267987 3.890440 7.435181 2.589533 2.072515 34 H 3.397288 2.305129 6.347017 3.353151 2.058671 35 H 4.379790 4.946728 6.931632 2.527980 5.188051 36 H 4.785271 3.898751 5.440790 3.102741 5.164744 37 H 3.825520 4.595565 7.061010 3.845088 5.932526 38 H 5.197554 4.597214 6.382297 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323011 3.850850 40 H 6.934180 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446155 42 H 5.850917 3.421829 6.093944 4.874070 2.130738 43 H 2.446362 6.812717 11.102059 6.171109 6.684084 44 H 7.997383 6.357250 7.067213 4.608913 3.128953 45 H 4.430974 8.685650 12.661441 7.039105 7.961190 46 H 4.901271 7.447925 10.147252 3.990700 6.059896 47 H 6.773856 10.846970 14.522292 8.507036 9.648044 48 H 7.112381 9.906887 12.410770 6.241864 8.171061 6 7 8 9 10 6 N 0.000000 7 N 5.087355 0.000000 8 N 6.958234 2.252902 0.000000 9 N 7.607399 10.698796 12.696907 0.000000 10 C 3.226930 2.969653 4.486860 10.377519 0.000000 11 C 2.493710 4.447933 5.928603 10.043734 1.559976 12 C 3.579267 2.425268 3.605171 10.428646 1.545785 13 C 4.666531 3.410016 4.383520 11.818151 1.533410 14 C 3.019474 5.376201 7.008330 10.088767 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294066 4.653281 12.918542 2.574774 17 C 5.492394 3.693143 4.701731 12.209587 2.546597 18 C 1.376308 5.984715 7.752656 6.861463 4.433725 19 C 6.846915 5.213871 5.196283 14.214283 3.864318 20 C 6.827357 4.717727 5.237484 13.562341 3.841697 21 C 6.052000 2.196928 1.323246 12.283062 3.593650 22 C 2.313833 6.462466 7.935159 7.769895 4.806105 23 C 7.389034 5.365669 5.447600 14.484115 4.329446 24 C 2.452421 6.704185 8.605388 5.392099 5.544174 25 C 6.396805 1.322826 1.352472 11.742084 4.116343 26 C 3.741541 7.872278 9.663225 4.830549 6.828225 27 C 2.828038 6.526484 8.607430 4.831675 5.610350 28 C 4.875571 8.735127 10.594053 3.509015 7.928360 29 C 4.212726 7.539403 9.636812 3.509858 6.902631 30 C 5.068657 8.590296 10.586111 2.591065 7.965381 31 C 6.463134 9.723916 11.726029 1.162565 9.283262 32 H 3.327853 4.960025 6.081283 10.933325 2.142472 33 H 2.963532 2.729714 4.163200 9.454085 2.159292 34 H 4.058832 3.300632 3.916767 11.109265 2.193480 35 H 2.788128 5.285238 7.158651 9.303928 2.827150 36 H 4.057273 5.498991 6.957699 11.052924 2.764281 37 H 3.253086 6.381033 7.968078 10.129854 3.498754 38 H 3.782601 1.922946 4.052169 9.714888 1.932041 39 H 5.264606 3.544455 4.943685 11.507197 2.708017 40 H 7.579325 6.049202 5.749364 15.054177 4.727129 41 H 7.569101 5.295113 5.825804 13.971499 4.711786 42 H 6.403019 3.226026 2.152159 12.889606 4.002484 43 H 3.357720 7.319635 8.675945 7.741088 5.824847 44 H 7.100252 2.102367 2.149253 11.905143 4.950400 45 H 4.105070 8.272032 9.904636 5.631901 7.116550 46 H 2.446781 5.796877 7.957636 5.651584 4.833251 47 H 5.842282 9.677987 11.460568 3.491130 8.905627 48 H 4.842187 7.688858 9.846644 3.492782 7.233065 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067795 0.000000 15 C 1.504566 2.904348 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818048 4.486170 17 C 3.568260 3.636861 1.396242 3.626178 4.914317 18 C 3.671853 4.444978 5.903706 4.274699 2.218507 19 C 4.435866 4.400179 2.450246 4.836803 5.823824 20 C 4.742190 4.801621 2.440974 4.680282 6.167010 21 C 4.894826 2.531137 3.606650 6.109616 5.429630 22 C 3.911152 4.572704 6.187376 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176072 6.524920 24 C 4.937105 5.568901 7.040522 5.325692 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142382 26 C 6.166603 6.699133 8.332876 6.603243 4.727326 27 C 5.217128 5.830158 7.057431 5.365874 4.119316 28 C 7.357798 7.829652 9.436956 7.676784 5.974430 29 C 6.579119 7.097640 8.327153 6.637417 5.504343 30 C 7.539899 8.008530 9.439466 7.696294 6.304057 31 C 8.914088 9.331420 10.738662 9.001626 7.714351 32 H 1.094437 2.813851 2.631893 2.150312 2.107714 33 H 2.798851 1.093089 3.463272 4.147565 2.578104 34 H 2.761834 1.089980 2.830704 4.230453 3.120604 35 H 2.164542 4.181928 3.539037 1.090978 2.742198 36 H 2.170719 4.235409 2.693896 1.093007 3.440646 37 H 2.163160 4.699220 4.009219 1.093038 2.718561 38 H 3.219683 2.408842 2.728672 3.779486 3.745093 39 H 3.758317 3.870536 2.129939 3.639792 4.941124 40 H 5.146288 5.084519 3.426270 5.612976 6.464290 41 H 5.626456 5.709690 3.426319 5.387839 7.025087 42 H 5.084486 2.870895 3.915541 6.385470 5.613507 43 H 4.945540 5.449207 7.188814 5.796473 3.496614 44 H 6.481074 4.457462 5.009887 7.274359 6.979283 45 H 6.353312 6.867847 8.598603 6.913315 4.857714 46 H 4.563711 5.238330 6.214067 4.601236 3.711201 47 H 8.297505 8.728305 10.419846 8.653569 6.871320 48 H 7.042617 7.535555 8.578706 6.964308 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638458 6.812398 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738764 4.286973 6.822374 4.496003 4.968155 22 C 6.654561 7.289052 1.372883 8.007190 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913186 7.792712 1.469597 9.263343 9.160907 25 C 4.872964 4.317716 7.249476 5.538848 5.043203 26 C 9.123295 9.148831 2.509596 10.488294 10.514158 27 C 8.115592 7.575795 2.480454 9.415105 8.945830 28 C 10.319252 10.143262 3.778282 11.676392 11.521169 29 C 9.436327 8.743967 3.759877 10.718589 10.103328 30 C 10.464979 9.967252 4.270427 11.786434 11.340185 31 C 11.810359 11.184778 5.698907 13.117169 12.547714 32 H 2.737012 3.852667 4.305993 3.966688 4.819038 33 H 4.135342 4.487781 3.623207 5.466239 5.743389 34 H 2.891722 4.125678 4.780385 4.168581 5.119715 35 H 4.551934 3.838222 4.086940 5.570432 4.988471 36 H 3.353751 2.998930 5.341287 4.134725 3.840109 37 H 4.532380 4.627627 4.294395 5.493424 5.571664 38 H 4.015975 2.897299 4.925029 5.070323 4.216759 39 H 3.351529 1.084177 6.603576 3.866747 2.148513 40 H 2.152477 3.866009 8.649046 1.083426 3.410674 41 H 3.841999 2.165488 8.915738 3.400197 1.084112 42 H 3.668803 4.780937 7.095477 4.354119 5.341686 43 H 7.573025 8.328274 2.219346 8.915057 9.581339 44 H 5.759224 4.866045 7.954517 6.319972 5.496434 45 H 9.244676 9.539167 2.743429 10.612911 10.879285 46 H 7.354760 6.618010 2.667357 8.608589 7.975695 47 H 11.249565 11.172444 4.654134 12.615844 12.549391 48 H 9.777719 8.828065 4.627650 11.004646 10.153462 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037204 8.844630 0.000000 24 C 7.818854 2.537353 9.797080 0.000000 25 C 2.088739 7.657316 5.589390 7.946432 0.000000 26 C 8.862936 3.025482 11.097318 1.402697 9.064223 27 C 7.984648 3.773954 9.757046 1.402233 7.758615 28 C 9.902607 4.408293 12.201455 2.424119 9.891010 29 C 9.122002 4.955586 10.990917 2.424830 8.704911 30 C 10.024458 5.215434 12.158398 2.801036 9.731415 31 C 11.251956 6.620271 13.428515 4.229534 10.809392 32 H 4.930828 4.211479 4.838602 5.685552 6.023372 33 H 3.202862 3.816512 6.126076 4.650494 3.870171 34 H 2.644789 4.594466 5.109626 6.045797 4.134127 35 H 6.391993 4.863343 5.725947 4.887797 6.513148 36 H 6.129258 5.779493 4.314449 6.389370 6.559635 37 H 6.991322 4.636312 5.930456 5.351464 7.578925 38 H 3.677036 5.657208 5.118488 5.617433 3.140621 39 H 4.676569 7.271164 3.372597 7.414524 4.264843 40 H 5.005817 8.508702 2.162030 9.979212 6.286146 41 H 5.754886 9.427750 2.144409 9.833108 5.510601 42 H 1.081211 6.934979 5.133616 8.207294 3.148502 43 H 7.603478 1.080668 9.816028 2.946978 8.462069 44 H 3.134424 8.477103 6.176309 8.510952 1.081432 45 H 9.013456 2.728764 11.340495 2.164408 9.441422 46 H 7.379961 4.038001 8.852411 2.146097 7.047768 47 H 10.755470 5.068601 13.191473 3.407417 10.804130 48 H 9.450252 5.897567 11.144754 3.408387 8.807423 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072446 7.516552 8.388427 33 H 5.725508 4.966945 6.828971 6.204640 7.040083 34 H 7.068883 6.511056 8.290256 7.818726 8.626435 35 H 6.226419 4.672844 7.165453 5.859238 7.012563 36 H 7.684405 6.353362 8.742046 7.592891 8.706717 37 H 6.512760 5.538077 7.608119 6.788566 7.732889 38 H 6.938080 5.278494 7.794414 6.355092 7.544659 39 H 8.800238 7.018368 9.686729 8.094071 9.376972 40 H 11.145373 10.239268 12.382383 11.570176 12.582154 41 H 11.211818 9.487222 12.145814 10.566718 11.856799 42 H 9.183073 8.533660 10.303070 9.726907 10.555321 43 H 2.918084 4.319905 4.253430 5.319742 5.296387 44 H 9.627896 8.173424 10.343161 8.998693 10.058124 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357860 3.258347 0.000000 34 H 9.988465 2.601626 1.779663 0.000000 35 H 8.253825 3.058795 4.256960 4.739252 0.000000 36 H 9.985158 2.498109 4.714011 4.523976 1.776346 37 H 9.041052 2.475312 4.855032 4.871368 1.774353 38 H 8.712680 4.031751 2.592359 3.460473 3.481578 39 H 10.525765 4.311673 4.524649 4.584619 3.532029 40 H 13.939627 4.492689 6.144237 4.648625 6.441881 41 H 13.001254 5.798412 6.596813 6.120344 5.549367 42 H 11.829048 4.890925 3.587054 2.544329 6.824870 43 H 6.630529 5.144575 4.654983 5.374495 5.920458 44 H 11.039452 6.955054 4.764171 5.186305 7.108647 45 H 4.580028 6.837088 5.912224 7.075692 6.696510 46 H 4.596278 5.570197 4.496171 6.015817 3.807071 47 H 2.674027 8.950326 7.709035 9.123486 8.187714 48 H 2.674470 8.045960 6.706620 8.351559 6.071885 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980839 4.814773 0.000000 39 H 3.154004 4.697135 2.411793 0.000000 40 H 4.939465 6.139856 6.048506 4.950082 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298834 42 H 6.393134 7.164723 4.507248 5.345647 4.643444 43 H 6.815848 5.598354 6.650649 8.331599 9.348616 44 H 7.243030 8.325244 3.664403 4.647509 7.102012 45 H 7.999385 6.733019 7.454311 9.302727 11.181021 46 H 5.516860 4.917038 4.383065 6.004437 9.485078 47 H 9.730298 8.526103 8.819274 10.742562 13.283885 48 H 7.835148 7.195770 6.452865 8.072272 11.914028 41 42 43 44 45 41 H 0.000000 42 H 6.217982 0.000000 43 H 10.472935 7.598088 0.000000 44 H 5.773462 4.165658 9.284037 0.000000 45 H 11.648922 9.211023 2.254679 10.087579 0.000000 46 H 8.470174 7.992448 4.791075 7.437586 4.296215 47 H 13.195940 11.108646 4.702318 11.263256 2.453246 48 H 10.512151 10.144020 6.341848 8.983092 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501664526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2822 2507. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002938 -0.000002031 2 9 0.000000459 -0.000002152 -0.000000239 3 9 -0.000000203 0.000001397 0.000000461 4 8 -0.000000298 0.000001353 0.000000618 5 7 0.000000103 -0.000000864 0.000002860 6 7 -0.000000096 -0.000000320 -0.000001430 7 7 -0.000000117 0.000000498 0.000003464 8 7 0.000000022 -0.000001059 0.000005211 9 7 -0.000000436 0.000002152 -0.000000783 10 6 0.000000054 0.000000083 0.000000199 11 6 0.000000170 -0.000000391 -0.000001449 12 6 0.000000269 -0.000001341 0.000001335 13 6 0.000000021 0.000000474 0.000000224 14 6 -0.000000118 0.000001030 -0.000002595 15 6 0.000000295 -0.000000933 -0.000001660 16 6 0.000000064 -0.000000693 -0.000000009 17 6 -0.000000496 0.000001894 0.000000490 18 6 0.000000240 -0.000001152 -0.000001646 19 6 -0.000000031 -0.000000408 -0.000000037 20 6 -0.000000456 0.000002220 0.000000744 21 6 0.000000034 -0.000001585 0.000003946 22 6 0.000000549 -0.000002658 -0.000001813 23 6 -0.000000232 0.000001090 0.000000334 24 6 0.000000197 -0.000000450 -0.000001427 25 6 -0.000000096 0.000000161 0.000005023 26 6 0.000000419 -0.000001274 -0.000001714 27 6 -0.000000178 0.000001101 -0.000001084 28 6 0.000000162 -0.000000593 -0.000001689 29 6 -0.000000177 0.000001762 -0.000000758 30 6 -0.000000112 0.000000914 -0.000001116 31 6 -0.000000429 0.000001564 -0.000000863 32 1 0.000000301 -0.000001254 -0.000001846 33 1 0.000000234 -0.000001368 0.000001360 34 1 0.000000411 -0.000002313 0.000001008 35 1 -0.000000325 0.000001903 -0.000002265 36 1 -0.000000224 0.000001474 -0.000002553 37 1 -0.000000031 0.000000674 -0.000003793 38 1 -0.000000359 0.000001467 0.000001767 39 1 -0.000000570 0.000002776 0.000000848 40 1 0.000000278 -0.000001298 -0.000000186 41 1 -0.000000686 0.000003375 0.000000969 42 1 0.000000456 -0.000002768 0.000003471 43 1 0.000000801 -0.000003583 -0.000002105 44 1 -0.000000394 0.000001152 0.000005865 45 1 0.000000540 -0.000002479 -0.000002098 46 1 -0.000000347 0.000001715 -0.000000765 47 1 0.000000277 -0.000001285 -0.000001802 48 1 -0.000000589 0.000002929 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005865 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000040 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 21 22 104 DE= 3.09D-11 DEPred=-4.74D-12 R=-6.52D+00 Trust test=-6.52D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00070 0.00167 0.00286 0.00360 0.00504 Eigenvalues --- 0.00576 0.00988 0.01237 0.01511 0.01555 Eigenvalues --- 0.01821 0.01944 0.01973 0.02077 0.02084 Eigenvalues --- 0.02137 0.02149 0.02170 0.02178 0.02195 Eigenvalues --- 0.02202 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02261 0.02272 0.02277 0.02310 0.02483 Eigenvalues --- 0.02522 0.02601 0.02948 0.03901 0.04259 Eigenvalues --- 0.04877 0.04974 0.05520 0.05619 0.05695 Eigenvalues --- 0.05887 0.05959 0.06621 0.06759 0.07060 Eigenvalues --- 0.07282 0.08274 0.08644 0.09456 0.12340 Eigenvalues --- 0.14582 0.15141 0.15851 0.15964 0.15983 Eigenvalues --- 0.16003 0.16005 0.16012 0.16014 0.16019 Eigenvalues --- 0.16062 0.16099 0.16194 0.17102 0.17500 Eigenvalues --- 0.17969 0.18952 0.20547 0.22014 0.22298 Eigenvalues --- 0.22777 0.22892 0.23437 0.23954 0.24220 Eigenvalues --- 0.24278 0.24698 0.24897 0.25008 0.25035 Eigenvalues --- 0.25221 0.25846 0.25953 0.26753 0.27604 Eigenvalues --- 0.28388 0.28885 0.29586 0.30272 0.31244 Eigenvalues --- 0.32913 0.33082 0.33975 0.34457 0.34522 Eigenvalues --- 0.34579 0.34659 0.34836 0.35090 0.35400 Eigenvalues --- 0.35413 0.35466 0.35482 0.35509 0.35582 Eigenvalues --- 0.35608 0.35671 0.35768 0.36067 0.36095 Eigenvalues --- 0.36420 0.41300 0.42463 0.42505 0.42875 Eigenvalues --- 0.43025 0.44448 0.45343 0.45713 0.46448 Eigenvalues --- 0.46767 0.47279 0.47631 0.47724 0.48023 Eigenvalues --- 0.49144 0.49474 0.49942 0.50512 0.53158 Eigenvalues --- 0.53550 0.54639 0.56447 0.57547 0.62040 Eigenvalues --- 0.64390 0.67274 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.46168044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74684 0.25316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 -0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 -0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 -0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 -0.00000 -0.00000 -0.00000 1.94124 A16 1.96923 0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 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1.92711 -0.00000 -0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 -0.00000 -0.00000 0.00000 0.00000 1.92217 A58 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 0.00000 -0.00000 0.00000 0.00000 2.25386 A60 2.06904 -0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 0.00000 -0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 -0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 -0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 -0.00000 0.00000 0.00000 2.10939 A70 2.10128 -0.00000 -0.00000 0.00000 0.00000 2.10128 A71 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 -0.00000 -0.00000 0.00000 0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 -0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D4 3.13422 0.00000 -0.00000 0.00000 0.00000 3.13423 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 -0.72786 D7 1.39388 -0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 -0.00000 -0.00000 -0.00000 3.10425 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 -0.00000 -0.00000 -0.00001 -0.98690 D11 1.09877 -0.00000 -0.00000 -0.00000 -0.00000 1.09876 D12 -3.12427 -0.00000 -0.00000 -0.00000 -0.00001 -3.12428 D13 2.10793 -0.00000 -0.00000 -0.00001 -0.00001 2.10793 D14 -2.08958 -0.00000 -0.00000 -0.00001 -0.00001 -2.08959 D15 -0.02944 -0.00000 -0.00000 -0.00001 -0.00001 -0.02945 D16 -0.00569 0.00000 -0.00000 -0.00000 -0.00000 -0.00569 D17 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D18 -3.10441 0.00000 0.00000 0.00000 0.00000 -3.10441 D19 0.04456 -0.00000 0.00000 0.00000 0.00000 0.04457 D20 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D21 -3.12261 0.00000 0.00000 -0.00000 -0.00000 -3.12261 D22 0.00356 -0.00000 -0.00000 -0.00000 -0.00000 0.00356 D23 -3.13490 -0.00000 -0.00000 -0.00000 -0.00000 -3.13490 D24 0.00492 -0.00000 -0.00000 -0.00000 -0.00000 0.00492 D25 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D26 0.00806 -0.00000 0.00000 -0.00000 -0.00000 0.00806 D27 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13842 0.00000 0.00000 0.00000 0.00000 3.13843 D30 -0.92045 -0.00000 -0.00000 -0.00001 -0.00001 -0.92046 D31 1.24679 -0.00000 -0.00000 -0.00001 -0.00001 1.24678 D32 -2.98773 -0.00000 -0.00000 -0.00001 -0.00001 -2.98774 D33 -2.99102 -0.00000 -0.00000 -0.00001 -0.00001 -2.99103 D34 -0.82378 -0.00000 -0.00000 -0.00001 -0.00001 -0.82379 D35 1.22489 -0.00000 -0.00000 -0.00001 -0.00001 1.22488 D36 1.17608 -0.00000 -0.00000 -0.00001 -0.00001 1.17607 D37 -2.93987 -0.00000 -0.00000 -0.00001 -0.00001 -2.93988 D38 -0.89120 -0.00000 -0.00000 -0.00001 -0.00001 -0.89121 D39 1.16809 -0.00000 0.00000 0.00000 0.00000 1.16809 D40 -0.91639 -0.00000 0.00000 0.00000 0.00000 -0.91638 D41 -3.01735 -0.00000 0.00000 0.00000 0.00000 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1.02295 D60 -3.11750 -0.00000 -0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 -0.00000 -0.00000 -0.00000 -0.00000 1.06339 D62 -1.02588 -0.00000 -0.00000 -0.00000 -0.00000 -1.02588 D63 1.92460 -0.00000 -0.00000 -0.00002 -0.00002 1.92458 D64 -1.24466 -0.00000 -0.00000 -0.00002 -0.00002 -1.24468 D65 -2.17971 -0.00000 -0.00000 -0.00002 -0.00002 -2.17973 D66 0.93422 -0.00000 -0.00000 -0.00002 -0.00002 0.93420 D67 -0.11353 -0.00000 -0.00000 -0.00002 -0.00002 -0.11355 D68 3.00039 -0.00000 -0.00000 -0.00002 -0.00002 3.00037 D69 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D70 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D71 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D72 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D73 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D74 0.00782 -0.00000 -0.00000 -0.00000 -0.00000 0.00782 D75 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D76 -3.12935 -0.00000 -0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13870 0.00000 -0.00000 -0.00000 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-0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 0.00000 -0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 -0.00000 0.00000 0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.777903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702324 2.570471 2 9 0 -3.565000 -1.114182 1.737622 3 9 0 -6.999092 -1.095566 -1.435159 4 8 0 -0.862144 0.280421 -1.255490 5 7 0 -2.126958 2.034444 0.725089 6 7 0 1.548482 -1.023539 0.234883 7 7 0 -1.823599 2.734440 -0.388021 8 7 0 -3.505521 3.733548 0.729337 9 7 0 8.645262 0.941847 -1.674437 10 6 0 -1.552605 -0.212113 -0.136551 11 6 0 -0.885702 -1.564375 0.263641 12 6 0 -1.427517 0.802199 1.023179 13 6 0 -3.028600 -0.454408 -0.474305 14 6 0 -0.803188 -2.516038 -0.930993 15 6 0 0.477802 -1.384741 0.873809 16 6 0 -3.962325 -0.889776 0.466345 17 6 0 -3.505765 -0.248689 -1.770254 18 6 0 2.649117 -0.969155 1.059424 19 6 0 -5.297603 -1.112389 0.175615 20 6 0 -4.837408 -0.458845 -2.113374 21 6 0 -3.131529 2.640532 1.374645 22 6 0 2.401410 -1.305526 2.367210 23 6 0 -5.712464 -0.887616 -1.128205 24 6 0 3.944256 -0.567406 0.492919 25 6 0 -2.680150 3.741453 -0.342055 26 6 0 5.121812 -0.587487 1.254836 27 6 0 4.012601 -0.151071 -0.844336 28 6 0 6.331140 -0.200173 0.703339 29 6 0 5.217110 0.237891 -1.407381 30 6 0 6.385654 0.216256 -0.634579 31 6 0 7.631344 0.616194 -1.208090 32 1 0 -1.529121 -2.009809 1.028751 33 1 0 -0.369375 1.031726 1.173173 34 1 0 -1.842816 0.403435 1.948690 35 1 0 -0.146160 -2.103334 -1.697951 36 1 0 -1.793756 -2.677177 -1.363974 37 1 0 -0.405017 -3.482862 -0.612491 38 1 0 -1.058667 1.234937 -1.317590 39 1 0 -2.798052 0.078655 -2.523531 40 1 0 -5.985816 -1.448935 0.941717 41 1 0 -5.195616 -0.296146 -3.123579 42 1 0 -3.545624 2.261285 2.298612 43 1 0 3.084232 -1.338158 3.204188 44 1 0 -2.700307 4.504349 -1.108265 45 1 0 5.100811 -0.913981 2.289284 46 1 0 3.102734 -0.136502 -1.433710 47 1 0 7.236261 -0.220288 1.300820 48 1 0 5.259461 0.559814 -2.442505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600760 4.267208 6.291880 0.000000 5 N 5.063940 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330491 8.709492 3.119718 4.806290 7 N 5.921058 4.728924 6.523127 2.774726 1.349457 8 N 7.144550 4.951834 6.341169 4.780279 2.188015 9 N 9.346242 12.843671 15.778280 9.539589 11.090185 10 C 3.853424 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090942 6.362330 2.389893 3.834729 12 C 3.661504 2.958340 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915808 4.088314 6.376610 2.815841 5.020146 15 C 1.747397 4.142900 7.830639 3.016975 4.300898 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252698 9.966287 4.387394 5.651927 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649721 21 C 5.945889 3.797041 6.067246 4.199743 1.341055 22 C 1.710911 6.002586 10.142561 5.127374 5.861576 23 C 7.490147 3.588300 1.338984 4.990603 4.982869 24 C 3.976184 7.631328 11.124446 5.184324 6.609323 25 C 7.062630 5.355857 6.576085 4.014754 2.087749 26 C 4.699993 8.716145 12.426204 6.546963 7.726565 27 C 4.971360 8.063134 11.067906 4.911046 6.703264 28 C 6.074220 9.991933 13.530336 7.470697 8.748337 29 C 6.288586 9.425741 12.288794 6.081299 7.855594 30 C 6.761532 10.315663 13.472685 7.274629 8.810168 31 C 8.186046 11.705961 14.731984 8.500255 10.048536 32 H 2.768402 2.334405 6.068548 3.302691 4.099463 33 H 3.267964 3.890442 7.435181 2.589533 2.072515 34 H 3.397276 2.305131 6.347018 3.353151 2.058671 35 H 4.379798 4.946720 6.931618 2.527982 5.188052 36 H 4.785278 3.898738 5.440780 3.102750 5.164744 37 H 3.825535 4.595560 7.061006 3.845090 5.932527 38 H 5.197535 4.597215 6.382298 0.976513 2.439876 39 H 6.458067 4.490934 4.495786 2.323011 3.850846 40 H 6.934189 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446151 42 H 5.850907 3.421822 6.093927 4.874067 2.130738 43 H 2.446362 6.812728 11.102064 6.171094 6.684076 44 H 7.997361 6.357252 7.067211 4.608913 3.128953 45 H 4.430974 8.685660 12.661442 7.039095 7.961191 46 H 4.901272 7.447944 10.147251 3.990720 6.059958 47 H 6.773856 10.846984 14.522292 8.507032 9.648064 48 H 7.112382 9.906908 12.410768 6.241884 8.171130 6 7 8 9 10 6 N 0.000000 7 N 5.087371 0.000000 8 N 6.958255 2.252903 0.000000 9 N 7.607399 10.698845 12.696978 0.000000 10 C 3.226937 2.969655 4.486857 10.377534 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579288 2.425268 3.605171 10.428687 1.545785 13 C 4.666534 3.410019 4.383513 11.818160 1.533410 14 C 3.019465 5.376205 7.008326 10.088750 2.549673 15 C 1.298094 4.884293 6.487267 8.866451 2.553124 16 C 5.517288 4.294070 4.653274 12.918554 2.574774 17 C 5.492393 3.693144 4.701720 12.209587 2.546597 18 C 1.376308 5.984722 7.752674 6.861463 4.433728 19 C 6.846918 5.213875 5.196275 14.214290 3.864318 20 C 6.827355 4.717729 5.237470 13.562337 3.841697 21 C 6.052022 2.196928 1.323246 12.283128 3.593647 22 C 2.313833 6.462455 7.935158 7.769896 4.806101 23 C 7.389034 5.365672 5.447588 14.484115 4.329446 24 C 2.452421 6.704206 8.605421 5.392099 5.544181 25 C 6.396823 1.322826 1.352472 11.742146 4.116343 26 C 3.741541 7.872287 9.663248 4.830549 6.828229 27 C 2.828037 6.526532 8.607490 4.831675 5.610366 28 C 4.875571 8.735146 10.594090 3.509015 7.928366 29 C 4.212726 7.539458 9.636881 3.509857 6.902648 30 C 5.068657 8.590336 10.586168 2.591064 7.965393 31 C 6.463134 9.723961 11.726095 1.162565 9.283276 32 H 3.327852 4.960026 6.081279 10.933324 2.142473 33 H 2.963559 2.729712 4.163202 9.454134 2.159293 34 H 4.058854 3.300632 3.916767 11.109307 2.193480 35 H 2.788120 5.285241 7.158647 9.303912 2.827149 36 H 4.057267 5.498997 6.957693 11.052909 2.764283 37 H 3.253071 6.381035 7.968075 10.129823 3.498754 38 H 3.782607 1.922948 4.052168 9.714910 1.932041 39 H 5.264602 3.544454 4.943673 11.507193 2.708017 40 H 7.579329 6.049206 5.749357 15.054187 4.727129 41 H 7.569097 5.295114 5.825789 13.971490 4.711786 42 H 6.403044 3.226026 2.152159 12.889675 4.002479 43 H 3.357720 7.319619 8.675940 7.741089 5.824841 44 H 7.100268 2.102367 2.149252 11.905205 4.950400 45 H 4.105071 8.272025 9.904642 5.631900 7.116547 46 H 2.446780 5.796941 7.957707 5.651584 4.833272 47 H 5.842282 9.677998 11.460598 3.491130 8.905631 48 H 4.842187 7.688929 9.846729 3.492782 7.233087 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818040 4.486173 17 C 3.568261 3.636860 1.396242 3.626176 4.914315 18 C 3.671853 4.444992 5.903708 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823827 20 C 4.742191 4.801620 2.440974 4.680278 6.167010 21 C 4.894824 2.531137 3.606642 6.109611 5.429634 22 C 3.911152 4.572702 6.187376 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176065 6.524921 24 C 4.937105 5.568926 7.040526 5.325684 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166604 6.699149 8.332878 6.603240 4.727327 27 C 5.217127 5.830199 7.057440 5.365855 4.119316 28 C 7.357798 7.829674 9.436960 7.676777 5.974430 29 C 6.579118 7.097685 8.327163 6.637398 5.504343 30 C 7.539898 8.008566 9.439473 7.696280 6.304057 31 C 8.914087 9.331459 10.738671 9.001610 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147570 2.578108 34 H 2.761835 1.089980 2.830704 4.230452 3.120611 35 H 2.164542 4.181931 3.539029 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758319 3.870534 2.129939 3.639793 4.941121 40 H 5.146288 5.084519 3.426270 5.612966 6.464294 41 H 5.626457 5.709688 3.426319 5.387837 7.025086 42 H 5.084482 2.870895 3.915530 6.385462 5.613513 43 H 4.945540 5.449202 7.188813 5.796477 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979282 45 H 6.353313 6.867850 8.598602 6.913318 4.857715 46 H 4.563709 5.238381 6.214079 4.601211 3.711200 47 H 8.297505 8.728322 10.419849 8.653565 6.871321 48 H 7.042616 7.535608 8.578719 6.964283 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638465 6.812395 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738757 4.286962 6.822395 4.495994 4.968143 22 C 6.654567 7.289048 1.372883 8.007196 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913194 7.792711 1.469597 9.263349 9.160904 25 C 4.872963 4.317711 7.249487 5.538847 5.043198 26 C 9.123302 9.148827 2.509596 10.488300 10.514155 27 C 8.115603 7.575796 2.480454 9.415112 8.945828 28 C 10.319260 10.143259 3.778283 11.676399 11.521165 29 C 9.436339 8.743968 3.759877 10.718597 10.103326 30 C 10.464990 9.967251 4.270427 11.786441 11.340181 31 C 11.810370 11.184778 5.698907 13.117176 12.547710 32 H 2.737016 3.852673 4.305993 3.966693 4.819045 33 H 4.135343 4.487779 3.623225 5.466240 5.743388 34 H 2.891723 4.125678 4.780404 4.168582 5.119715 35 H 4.551924 3.838213 4.086937 5.570420 4.988459 36 H 3.353739 2.998932 5.341284 4.134712 3.840106 37 H 4.532375 4.627627 4.294387 5.493419 5.571662 38 H 4.015976 2.897299 4.925026 5.070324 4.216759 39 H 3.351530 1.084177 6.603569 3.866747 2.148513 40 H 2.152476 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668791 4.780924 7.095502 4.354104 5.341670 43 H 7.573031 8.328270 2.219346 8.915065 9.581338 44 H 5.759225 4.866042 7.954525 6.319972 5.496430 45 H 9.244681 9.539162 2.743429 10.612916 10.879281 46 H 7.354773 6.618014 2.667358 8.608597 7.975694 47 H 11.249573 11.172440 4.654134 12.615850 12.549387 48 H 9.777732 8.828068 4.627650 11.004654 10.153460 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037192 8.844632 0.000000 24 C 7.818889 2.537353 9.797082 0.000000 25 C 2.088739 7.657308 5.589386 7.946458 0.000000 26 C 8.862961 3.025482 11.097319 1.402697 9.064237 27 C 7.984705 3.773954 9.757047 1.402233 7.758669 28 C 9.902643 4.408293 12.201456 2.424119 9.891037 29 C 9.122067 4.955586 10.990918 2.424830 8.704974 30 C 10.024513 5.215434 12.158398 2.801036 9.731464 31 C 11.252018 6.620271 13.428516 4.229534 10.809449 32 H 4.930823 4.211480 4.838608 5.685552 6.023370 33 H 3.202864 3.816506 6.126076 4.650525 3.870170 34 H 2.644789 4.594470 5.109626 6.045825 4.134127 35 H 6.391990 4.863347 5.725934 4.887790 6.513148 36 H 6.129249 5.779496 4.314440 6.389363 6.559636 37 H 6.991318 4.636317 5.930452 5.351447 7.578925 38 H 3.677035 5.657193 5.118489 5.617438 3.140621 39 H 4.676558 7.271156 3.372597 7.414518 4.264837 40 H 5.005809 8.508711 2.162030 9.979221 6.286146 41 H 5.754872 9.427747 2.144408 9.833102 5.510595 42 H 1.081211 6.934988 5.133600 8.207333 3.148501 43 H 7.603478 1.080668 9.816031 2.946978 8.462056 44 H 3.134424 8.477092 6.176307 8.510975 1.081432 45 H 9.013465 2.728763 11.340496 2.164408 9.441418 46 H 7.380027 4.038002 8.852413 2.146097 7.047836 47 H 10.755501 5.068601 13.191473 3.407417 10.804149 48 H 9.450329 5.897567 11.144755 3.408387 8.807505 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137919 8.072446 7.516550 8.388426 33 H 5.725527 4.966998 6.828998 6.204696 7.040126 34 H 7.068903 6.511097 8.290283 7.818770 8.626472 35 H 6.226417 4.672824 7.165447 5.859218 7.012550 36 H 7.684402 6.353346 8.742039 7.592874 8.706705 37 H 6.512752 5.538044 7.608105 6.788531 7.732863 38 H 6.938078 5.278517 7.794417 6.355119 7.544675 39 H 8.800230 7.018366 9.686722 8.094069 9.376968 40 H 11.145382 10.239277 12.382392 11.570185 12.582164 41 H 11.211811 9.487215 12.145806 10.566711 11.856791 42 H 9.183105 8.533718 10.303113 9.726973 10.555379 43 H 2.918083 4.319906 4.253430 5.319743 5.296387 44 H 9.627906 8.173477 10.343184 8.998756 10.058171 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357906 3.258343 0.000000 34 H 9.988505 2.601623 1.779663 0.000000 35 H 8.253810 3.058795 4.256968 4.739253 0.000000 36 H 9.985143 2.498108 4.714014 4.523972 1.776346 37 H 9.041023 2.475313 4.855036 4.871368 1.774353 38 H 8.712699 4.031751 2.592358 3.460473 3.481580 39 H 10.525761 4.311679 4.524647 4.584618 3.532023 40 H 13.939637 4.492692 6.144238 4.648627 6.441868 41 H 13.001245 5.798419 6.596811 6.120343 5.549356 42 H 11.829113 4.890918 3.587058 2.544329 6.824864 43 H 6.630529 5.144577 4.654973 5.374497 5.920464 44 H 11.039508 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837089 5.912227 7.075701 6.696515 46 H 4.596277 5.570195 4.496236 6.015864 3.807042 47 H 2.674027 8.950326 7.709055 9.123508 8.187712 48 H 2.674470 8.045957 6.706685 8.351609 6.071858 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980847 4.814775 0.000000 39 H 3.154012 4.697138 2.411792 0.000000 40 H 4.939450 6.139849 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298834 42 H 6.393120 7.164717 4.507246 5.345634 4.643430 43 H 6.815852 5.598361 6.650632 8.331590 9.348627 44 H 7.243033 8.325244 3.664404 4.647505 7.102013 45 H 7.999388 6.733022 7.454298 9.302718 11.181030 46 H 5.516838 4.916995 4.383102 6.004438 9.485087 47 H 9.730294 8.526094 8.819273 10.742554 13.283895 48 H 7.835126 7.195727 6.452903 8.072273 11.914037 41 42 43 44 45 41 H 0.000000 42 H 6.217965 0.000000 43 H 10.472932 7.598095 0.000000 44 H 5.773458 4.165658 9.284020 0.000000 45 H 11.648915 9.211040 2.254677 10.087571 0.000000 46 H 8.470169 7.992513 4.791076 7.437654 4.296215 47 H 13.195932 11.108683 4.702317 11.263270 2.453246 48 H 10.512144 10.144097 6.341849 8.983176 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496697233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3517. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002901 -0.000001999 2 9 0.000000424 -0.000002100 -0.000000453 3 9 -0.000000301 0.000001389 0.000000448 4 8 -0.000000303 0.000001407 0.000000637 5 7 0.000000108 -0.000000937 0.000002854 6 7 0.000000271 -0.000000129 -0.000001429 7 7 -0.000000234 0.000000295 0.000003771 8 7 0.000000069 -0.000000873 0.000005190 9 7 -0.000000312 0.000002212 -0.000000827 10 6 -0.000000041 0.000000099 0.000000162 11 6 0.000000056 -0.000000334 -0.000001534 12 6 0.000000151 -0.000001145 0.000001374 13 6 -0.000000143 0.000000396 0.000000250 14 6 -0.000000129 0.000000983 -0.000002605 15 6 0.000000217 -0.000001116 -0.000001505 16 6 0.000000159 -0.000000702 0.000000057 17 6 -0.000000337 0.000001876 0.000000675 18 6 0.000000229 -0.000001148 -0.000001598 19 6 0.000000180 -0.000000388 0.000000116 20 6 -0.000000458 0.000002239 0.000000653 21 6 0.000000333 -0.000001802 0.000003817 22 6 0.000000633 -0.000002682 -0.000002027 23 6 -0.000000284 0.000001085 0.000000323 24 6 0.000000136 -0.000000464 -0.000001424 25 6 -0.000000219 0.000000278 0.000004885 26 6 0.000000240 -0.000001314 -0.000001755 27 6 -0.000000167 0.000001075 -0.000000952 28 6 0.000000187 -0.000000604 -0.000001634 29 6 -0.000000269 0.000001765 -0.000000776 30 6 -0.000000035 0.000000958 -0.000001184 31 6 -0.000000582 0.000001502 -0.000000799 32 1 0.000000289 -0.000001237 -0.000001837 33 1 0.000000247 -0.000001389 0.000001365 34 1 0.000000437 -0.000002330 0.000000971 35 1 -0.000000310 0.000001924 -0.000002267 36 1 -0.000000219 0.000001482 -0.000002551 37 1 -0.000000025 0.000000659 -0.000003775 38 1 -0.000000324 0.000001424 0.000001748 39 1 -0.000000581 0.000002753 0.000000822 40 1 0.000000233 -0.000001290 -0.000000207 41 1 -0.000000706 0.000003374 0.000000932 42 1 0.000000449 -0.000002763 0.000003500 43 1 0.000000748 -0.000003594 -0.000002152 44 1 -0.000000402 0.000001172 0.000005844 45 1 0.000000557 -0.000002487 -0.000002117 46 1 -0.000000320 0.000001724 -0.000000753 47 1 0.000000299 -0.000001288 -0.000001797 48 1 -0.000000582 0.000002947 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005844 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000040 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 21 22 105 DE= -6.09D-11 DEPred=-4.78D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00064 0.00262 0.00278 0.00359 0.00527 Eigenvalues --- 0.00569 0.00992 0.01247 0.01504 0.01556 Eigenvalues --- 0.01820 0.01926 0.01975 0.02077 0.02083 Eigenvalues --- 0.02137 0.02149 0.02172 0.02177 0.02196 Eigenvalues --- 0.02199 0.02208 0.02212 0.02240 0.02252 Eigenvalues --- 0.02262 0.02273 0.02277 0.02309 0.02485 Eigenvalues --- 0.02521 0.02604 0.02948 0.03885 0.04361 Eigenvalues --- 0.04884 0.04972 0.05517 0.05617 0.05692 Eigenvalues --- 0.05864 0.05955 0.06645 0.06761 0.07050 Eigenvalues --- 0.07288 0.08258 0.08619 0.09457 0.12286 Eigenvalues --- 0.14360 0.15042 0.15791 0.15959 0.15983 Eigenvalues --- 0.16003 0.16004 0.16012 0.16014 0.16017 Eigenvalues --- 0.16061 0.16095 0.16191 0.17045 0.17479 Eigenvalues --- 0.17966 0.18942 0.20276 0.21940 0.22264 Eigenvalues --- 0.22745 0.22812 0.23391 0.23921 0.24115 Eigenvalues --- 0.24272 0.24643 0.24914 0.25006 0.25033 Eigenvalues --- 0.25201 0.25840 0.25954 0.26776 0.27570 Eigenvalues --- 0.28379 0.28797 0.29537 0.30045 0.31169 Eigenvalues --- 0.32770 0.33024 0.33998 0.34454 0.34521 Eigenvalues --- 0.34580 0.34650 0.34835 0.35095 0.35378 Eigenvalues --- 0.35408 0.35452 0.35473 0.35485 0.35553 Eigenvalues --- 0.35591 0.35672 0.35750 0.36048 0.36057 Eigenvalues --- 0.36459 0.41331 0.42337 0.42459 0.42852 Eigenvalues --- 0.43034 0.44475 0.45353 0.45688 0.46419 Eigenvalues --- 0.46763 0.47160 0.47624 0.47727 0.47877 Eigenvalues --- 0.49136 0.49334 0.49498 0.50194 0.53178 Eigenvalues --- 0.53515 0.54427 0.56355 0.57531 0.61857 Eigenvalues --- 0.64430 0.67183 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.99387816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.36801731D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 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2.10715 A59 2.25386 -0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 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-0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.026742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702354 2.570470 2 9 0 -3.564991 -1.114154 1.737638 3 9 0 -6.999106 -1.095560 -1.435119 4 8 0 -0.862146 0.280388 -1.255512 5 7 0 -2.126933 2.034447 0.725052 6 7 0 1.548476 -1.023545 0.234887 7 7 0 -1.823578 2.734422 -0.388072 8 7 0 -3.505477 3.733567 0.729290 9 7 0 8.645241 0.941921 -1.674404 10 6 0 -1.552603 -0.212127 -0.136562 11 6 0 -0.885708 -1.564387 0.263645 12 6 0 -1.427500 0.802200 1.023154 13 6 0 -3.028602 -0.454417 -0.474302 14 6 0 -0.803198 -2.516063 -0.930980 15 6 0 0.477798 -1.384756 0.873812 16 6 0 -3.962324 -0.889764 0.466361 17 6 0 -3.505774 -0.248714 -1.770251 18 6 0 2.649112 -0.969169 1.059428 19 6 0 -5.297605 -1.112371 0.175644 20 6 0 -4.837421 -0.458865 -2.113359 21 6 0 -3.131489 2.640555 1.374611 22 6 0 2.401408 -1.305554 2.367210 23 6 0 -5.712474 -0.887614 -1.128177 24 6 0 3.944248 -0.567407 0.492925 25 6 0 -2.680118 3.741446 -0.342112 26 6 0 5.121819 -0.587574 1.254817 27 6 0 4.012575 -0.150970 -0.844298 28 6 0 6.331143 -0.200240 0.703327 29 6 0 5.217080 0.238012 -1.407337 30 6 0 6.385639 0.216293 -0.634559 31 6 0 7.631326 0.616252 -1.208064 32 1 0 -1.529129 -2.009811 1.028759 33 1 0 -0.369356 1.031720 1.173139 34 1 0 -1.842797 0.403452 1.948673 35 1 0 -0.146169 -2.103371 -1.697942 36 1 0 -1.793767 -2.677201 -1.363960 37 1 0 -0.405032 -3.482887 -0.612468 38 1 0 -1.058661 1.234905 -1.317622 39 1 0 -2.798064 0.078614 -2.523538 40 1 0 -5.985816 -1.448900 0.941755 41 1 0 -5.195635 -0.296178 -3.123564 42 1 0 -3.545578 2.261328 2.298588 43 1 0 3.084231 -1.338187 3.204187 44 1 0 -2.700276 4.504330 -1.108334 45 1 0 5.100832 -0.914156 2.289237 46 1 0 3.102696 -0.136336 -1.433653 47 1 0 7.236276 -0.220423 1.300787 48 1 0 5.259418 0.560016 -2.442436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433433 0.000000 3 F 8.743882 4.675455 0.000000 4 O 4.600776 4.267207 6.291881 0.000000 5 N 5.063963 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330479 8.709493 3.119716 4.806267 7 N 5.921083 4.728921 6.523125 2.774723 1.349457 8 N 7.144571 4.951838 6.341181 4.780280 2.188015 9 N 9.346240 12.843646 15.778282 9.539576 11.090119 10 C 3.853435 2.894128 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661525 2.958338 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088321 6.376618 2.815837 5.020145 15 C 1.747397 4.142893 7.830638 3.016981 4.300895 16 C 5.223969 1.350692 3.588875 3.734327 3.462165 17 C 6.250055 3.613554 3.610101 2.744754 3.652473 18 C 2.535535 6.252685 9.966286 4.387399 5.651913 19 C 6.530852 2.332763 2.343063 4.864287 4.500830 20 C 7.395903 4.108364 2.353353 4.133426 4.649723 21 C 5.945909 3.797045 6.067256 4.199745 1.341055 22 C 1.710911 6.002576 10.142557 5.127388 5.861584 23 C 7.490144 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631311 11.124446 5.184323 6.609294 25 C 7.062654 5.355857 6.576089 4.014753 2.087749 26 C 4.699992 8.716138 12.426207 6.546980 7.726580 27 C 4.971359 8.063102 11.067901 4.911015 6.703168 28 C 6.074219 9.991922 13.530340 7.470707 8.748334 29 C 6.288585 9.425709 12.288791 6.081269 7.855494 30 C 6.761530 10.315641 13.472686 7.274619 8.810114 31 C 8.186045 11.705937 14.731985 8.500243 10.048474 32 H 2.768399 2.334405 6.068542 3.302691 4.099467 33 H 3.267992 3.890439 7.435181 2.589534 2.072515 34 H 3.397293 2.305128 6.347016 3.353151 2.058671 35 H 4.379790 4.946726 6.931631 2.527978 5.188049 36 H 4.785270 3.898751 5.440791 3.102743 5.164745 37 H 3.825517 4.595566 7.061012 3.845087 5.932527 38 H 5.197555 4.597214 6.382300 0.976513 2.439875 39 H 6.458074 4.490934 4.495786 2.323012 3.850849 40 H 6.934180 2.570190 2.607899 5.836987 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446154 42 H 5.850923 3.421830 6.093942 4.874070 2.130738 43 H 2.446363 6.812717 11.102059 6.171109 6.684086 44 H 7.997387 6.357251 7.067213 4.608912 3.128953 45 H 4.430973 8.685663 12.661447 7.039126 7.961252 46 H 4.901270 7.447903 10.147242 3.990660 6.059812 47 H 6.773855 10.846980 14.522299 8.507051 9.648088 48 H 7.112380 9.906868 12.410762 6.241836 8.170991 6 7 8 9 10 6 N 0.000000 7 N 5.087352 0.000000 8 N 6.958231 2.252902 0.000000 9 N 7.607399 10.698780 12.696888 0.000000 10 C 3.226928 2.969653 4.486860 10.377515 0.000000 11 C 2.493709 4.447932 5.928603 10.043734 1.559975 12 C 3.579266 2.425268 3.605171 10.428637 1.545784 13 C 4.666530 3.410017 4.383520 11.818148 1.533410 14 C 3.019475 5.376200 7.008330 10.088773 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517281 4.294067 4.653281 12.918538 2.574773 17 C 5.492394 3.693143 4.701730 12.209586 2.546597 18 C 1.376308 5.984714 7.752656 6.861462 4.433725 19 C 6.846914 5.213872 5.196284 14.214280 3.864318 20 C 6.827357 4.717727 5.237482 13.562340 3.841697 21 C 6.051998 2.196928 1.323246 12.283046 3.593650 22 C 2.313833 6.462469 7.935163 7.769893 4.806107 23 C 7.389033 5.365670 5.447599 14.484113 4.329446 24 C 2.452421 6.704182 8.605384 5.392099 5.544173 25 C 6.396802 1.322826 1.352472 11.742066 4.116343 26 C 3.741538 7.872311 9.663263 4.830548 6.828236 27 C 2.828041 6.526432 8.607375 4.831675 5.610334 28 C 4.875569 8.735152 10.594084 3.509015 7.928368 29 C 4.212729 7.539353 9.636757 3.509858 6.902616 30 C 5.068657 8.590284 10.586098 2.591064 7.965378 31 C 6.463134 9.723901 11.726013 1.162565 9.283259 32 H 3.327853 4.960026 6.081284 10.933326 2.142473 33 H 2.963530 2.729714 4.163199 9.454075 2.159293 34 H 4.058831 3.300632 3.916767 11.109256 2.193480 35 H 2.788130 5.285234 7.158648 9.303937 2.827149 36 H 4.057275 5.498992 6.957700 11.052932 2.764282 37 H 3.253086 6.381031 7.968078 10.129861 3.498754 38 H 3.782598 1.922945 4.052168 9.714878 1.932041 39 H 5.264606 3.544454 4.943683 11.507196 2.708018 40 H 7.579323 6.049202 5.749364 15.054174 4.727129 41 H 7.569101 5.295113 5.825802 13.971500 4.711786 42 H 6.403018 3.226026 2.152159 12.889592 4.002485 43 H 3.357720 7.319636 8.675947 7.741084 5.824847 44 H 7.100249 2.102367 2.149252 11.905122 4.950400 45 H 4.105065 8.272096 9.904712 5.631901 7.116569 46 H 2.446787 5.796781 7.957538 5.651584 4.833219 47 H 5.842279 9.678033 11.460624 3.491130 8.905641 48 H 4.842191 7.688777 9.846555 3.492782 7.233042 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901187 3.067795 0.000000 15 C 1.504566 2.904348 3.870114 2.485575 0.000000 16 C 3.156228 3.098078 1.395066 3.818047 4.486169 17 C 3.568260 3.636861 1.396242 3.626178 4.914317 18 C 3.671853 4.444978 5.903705 4.274699 2.218507 19 C 4.435866 4.400178 2.450247 4.836803 5.823823 20 C 4.742190 4.801621 2.440974 4.680282 6.167011 21 C 4.894826 2.531137 3.606649 6.109616 5.429630 22 C 3.911152 4.572707 6.187377 4.755301 2.436552 23 C 5.068812 5.083767 2.796136 5.176072 6.524919 24 C 4.937105 5.568899 7.040521 5.325694 3.581816 25 C 5.633712 3.474503 4.212384 6.559422 6.142381 26 C 6.166600 6.699158 8.332883 6.603227 4.727324 27 C 5.217131 5.830123 7.057418 5.365897 4.119318 28 C 7.357796 7.829670 9.436962 7.676772 5.974429 29 C 6.579122 7.097608 8.327142 6.637439 5.504345 30 C 7.539899 8.008524 9.439464 7.696299 6.304057 31 C 8.914089 9.331412 10.738660 9.001632 7.714350 32 H 1.094437 2.813852 2.631893 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578104 34 H 2.761835 1.089980 2.830703 4.230453 3.120604 35 H 2.164542 4.181927 3.539034 1.090978 2.742200 36 H 2.170719 4.235409 2.693897 1.093007 3.440646 37 H 2.163160 4.699220 4.009219 1.093039 2.718561 38 H 3.219682 2.408840 2.728674 3.779486 3.745092 39 H 3.758318 3.870536 2.129939 3.639792 4.941125 40 H 5.146287 5.084517 3.426270 5.612976 6.464289 41 H 5.626456 5.709689 3.426319 5.387840 7.025088 42 H 5.084487 2.870896 3.915540 6.385470 5.613508 43 H 4.945540 5.449209 7.188815 5.796473 3.496614 44 H 6.481073 4.457462 5.009887 7.274358 6.979282 45 H 6.353305 6.867894 8.598617 6.913283 4.857709 46 H 4.563717 5.238266 6.214045 4.601282 3.711204 47 H 8.297501 8.728337 10.419857 8.653549 6.871318 48 H 7.042622 7.535505 8.578689 6.964343 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638457 6.812398 0.000000 19 C 1.384575 2.782637 7.996993 0.000000 20 C 2.757974 1.391104 8.147096 2.424535 0.000000 21 C 3.738764 4.286971 6.822375 4.496003 4.968153 22 C 6.654562 7.289054 1.372883 8.007190 8.555293 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913184 7.792712 1.469596 9.263342 9.160907 25 C 4.872964 4.317715 7.249476 5.538849 5.043202 26 C 9.123301 9.148838 2.509595 10.488299 10.514164 27 C 8.115581 7.575785 2.480454 9.415096 8.945823 28 C 10.319257 10.143268 3.778282 11.676396 11.521174 29 C 9.436317 8.743958 3.759876 10.718581 10.103322 30 C 10.464976 9.967251 4.270427 11.786432 11.340184 31 C 11.810355 11.184777 5.698906 13.117166 12.547713 32 H 2.737012 3.852667 4.305993 3.966688 4.819038 33 H 4.135342 4.487781 3.623208 5.466239 5.743389 34 H 2.891721 4.125677 4.780386 4.168579 5.119714 35 H 4.551932 3.838220 4.086942 5.570431 4.988469 36 H 3.353751 2.998932 5.341288 4.134726 3.840110 37 H 4.532381 4.627628 4.294393 5.493427 5.571665 38 H 4.015976 2.897302 4.925027 5.070325 4.216762 39 H 3.351529 1.084177 6.603577 3.866747 2.148513 40 H 2.152476 3.866010 8.649045 1.083426 3.410674 41 H 3.841999 2.165488 8.915739 3.400197 1.084112 42 H 3.668803 4.780936 7.095479 4.354118 5.341684 43 H 7.573025 8.328275 2.219346 8.915058 9.581340 44 H 5.759225 4.866044 7.954516 6.319972 5.496433 45 H 9.244689 9.539179 2.743426 10.612920 10.879293 46 H 7.354741 6.617992 2.667358 8.608574 7.975682 47 H 11.249575 11.172454 4.654133 12.615852 12.549400 48 H 9.777703 8.828050 4.627650 11.004633 10.153451 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037202 8.844630 0.000000 24 C 7.818852 2.537352 9.797080 0.000000 25 C 2.088739 7.657320 5.589389 7.946428 0.000000 26 C 8.862971 3.025483 11.097323 1.402697 9.064260 27 C 7.984599 3.773951 9.757039 1.402233 7.758559 28 C 9.902634 4.408293 12.201459 2.424119 9.891040 29 C 9.121955 4.955583 10.990911 2.424829 8.704855 30 C 10.024447 5.215432 12.158397 2.801035 9.731402 31 C 11.251942 6.620269 13.428514 4.229534 10.809375 32 H 4.930829 4.211479 4.838602 5.685552 6.023372 33 H 3.202861 3.816516 6.126076 4.650492 3.870170 34 H 2.644789 4.594470 5.109624 6.045796 4.134127 35 H 6.391991 4.863344 5.725945 4.887800 6.513145 36 H 6.129258 5.779493 4.314450 6.389371 6.559636 37 H 6.991323 4.636310 5.930458 5.351463 7.578924 38 H 3.677036 5.657208 5.118490 5.617429 3.140620 39 H 4.676567 7.271166 3.372597 7.414524 4.264841 40 H 5.005816 8.508701 2.162030 9.979210 6.286147 41 H 5.754883 9.427752 2.144409 9.833108 5.510600 42 H 1.081211 6.934985 5.133614 8.207293 3.148502 43 H 7.603481 1.080668 9.816028 2.946977 8.462070 44 H 3.134424 8.477107 6.176309 8.510948 1.081432 45 H 9.013525 2.728766 11.340503 2.164407 9.441494 46 H 7.379874 4.037999 8.852398 2.146097 7.047666 47 H 10.755520 5.068601 13.191480 3.407417 10.804184 48 H 9.450175 5.897564 11.144744 3.408386 8.807331 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805069 6.137925 8.072443 7.516556 8.388428 33 H 5.725538 4.966903 6.828993 6.204603 7.040075 34 H 7.068906 6.511025 8.290273 7.818698 8.626429 35 H 6.226405 4.672871 7.165443 5.859263 7.012570 36 H 7.684391 6.353385 8.742035 7.592913 8.706723 37 H 6.512732 5.538111 7.608098 6.788597 7.732894 38 H 6.938098 5.278458 7.794427 6.355059 7.544651 39 H 8.800246 7.018359 9.686736 8.094063 9.376972 40 H 11.145377 10.239259 12.382386 11.570168 12.582152 41 H 11.211823 9.487216 12.145819 10.566714 11.856799 42 H 9.183108 8.533616 10.303097 9.726863 10.555311 43 H 2.918086 4.319901 4.253430 5.319737 5.296383 44 H 9.627935 8.173365 10.343192 8.998633 10.058110 45 H 1.084952 3.403792 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357850 3.258348 0.000000 34 H 9.988457 2.601628 1.779663 0.000000 35 H 8.253833 3.058795 4.256960 4.739251 0.000000 36 H 9.985165 2.498108 4.714012 4.523976 1.776346 37 H 9.041058 2.475312 4.855033 4.871369 1.774353 38 H 8.712670 4.031752 2.592358 3.460472 3.481575 39 H 10.525764 4.311673 4.524650 4.584619 3.532027 40 H 13.939624 4.492688 6.144236 4.648623 6.441879 41 H 13.001254 5.798412 6.596813 6.120343 5.549365 42 H 11.829035 4.890927 3.587054 2.544329 6.824869 43 H 6.630525 5.144576 4.654985 5.374498 5.920461 44 H 11.039434 6.955054 4.764171 5.186305 7.108643 45 H 4.580028 6.837079 5.912281 7.075737 6.696480 46 H 4.596277 5.570205 4.496094 6.015763 3.807125 47 H 2.674027 8.950321 7.709073 9.123516 8.187696 48 H 2.674469 8.045966 6.706562 8.351515 6.071924 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980841 4.814772 0.000000 39 H 3.154006 4.697135 2.411797 0.000000 40 H 4.939465 6.139858 6.048508 4.950083 0.000000 41 H 4.509787 6.277785 4.766570 2.499769 4.298834 42 H 6.393135 7.164725 4.507248 5.345645 4.643442 43 H 6.815848 5.598353 6.650648 8.331600 9.348615 44 H 7.243030 8.325242 3.664402 4.647508 7.102013 45 H 7.999355 6.732965 7.454345 9.302740 11.181030 46 H 5.516902 4.917104 4.382997 6.004418 9.485064 47 H 9.730279 8.526067 8.819299 10.742573 13.283892 48 H 7.835183 7.195821 6.452813 8.072258 11.914016 41 42 43 44 45 41 H 0.000000 42 H 6.217979 0.000000 43 H 10.472936 7.598091 0.000000 44 H 5.773461 4.165658 9.284038 0.000000 45 H 11.648929 9.211091 2.254687 10.087654 0.000000 46 H 8.470163 7.992369 4.791069 7.437479 4.296215 47 H 13.195948 11.108694 4.702320 11.263313 2.453247 48 H 10.512142 10.143950 6.341842 8.982993 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625086 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1504686330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3194 637. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003047 -0.000001966 2 9 0.000000446 -0.000002182 -0.000000180 3 9 -0.000000056 0.000001413 0.000000504 4 8 -0.000000315 0.000001336 0.000000621 5 7 0.000000314 -0.000001166 0.000002977 6 7 -0.000000099 -0.000000299 -0.000001532 7 7 -0.000000201 0.000000404 0.000003519 8 7 -0.000000087 -0.000001053 0.000005205 9 7 -0.000000347 0.000002196 -0.000000853 10 6 0.000000061 0.000000187 0.000000163 11 6 0.000000121 -0.000000483 -0.000001369 12 6 0.000000242 -0.000001285 0.000001495 13 6 0.000000010 0.000000475 0.000000231 14 6 -0.000000064 0.000000979 -0.000002644 15 6 0.000000322 -0.000000890 -0.000001677 16 6 -0.000000114 -0.000000664 -0.000000191 17 6 -0.000000503 0.000001850 0.000000524 18 6 0.000000151 -0.000001239 -0.000001684 19 6 0.000000234 -0.000000414 0.000000158 20 6 -0.000000386 0.000002251 0.000000766 21 6 0.000000055 -0.000001452 0.000003812 22 6 0.000000523 -0.000002597 -0.000001760 23 6 -0.000000488 0.000001074 0.000000205 24 6 0.000000198 -0.000000407 -0.000001414 25 6 -0.000000169 0.000000397 0.000005072 26 6 0.000000495 -0.000001292 -0.000001589 27 6 -0.000000188 0.000001124 -0.000001290 28 6 0.000000238 -0.000000592 -0.000001564 29 6 -0.000000260 0.000001728 -0.000000779 30 6 -0.000000080 0.000000962 -0.000001202 31 6 -0.000000520 0.000001490 -0.000000747 32 1 0.000000317 -0.000001186 -0.000001874 33 1 0.000000224 -0.000001411 0.000001339 34 1 0.000000458 -0.000002284 0.000000936 35 1 -0.000000315 0.000001911 -0.000002267 36 1 -0.000000191 0.000001501 -0.000002520 37 1 -0.000000055 0.000000692 -0.000003772 38 1 -0.000000414 0.000001431 0.000001738 39 1 -0.000000531 0.000002791 0.000000847 40 1 0.000000239 -0.000001299 -0.000000214 41 1 -0.000000719 0.000003373 0.000000936 42 1 0.000000509 -0.000002771 0.000003411 43 1 0.000000803 -0.000003577 -0.000002107 44 1 -0.000000376 0.000001145 0.000005860 45 1 0.000000537 -0.000002451 -0.000002138 46 1 -0.000000337 0.000001680 -0.000000718 47 1 0.000000269 -0.000001267 -0.000001810 48 1 -0.000000594 0.000002914 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000001600 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 0.000000066 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 21 22 106 DE= 4.96D-11 DEPred=-2.03D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00085 0.00137 0.00287 0.00367 0.00512 Eigenvalues --- 0.00574 0.00990 0.01242 0.01509 0.01551 Eigenvalues --- 0.01822 0.01934 0.01974 0.02076 0.02083 Eigenvalues --- 0.02137 0.02149 0.02172 0.02177 0.02195 Eigenvalues --- 0.02200 0.02209 0.02212 0.02240 0.02251 Eigenvalues --- 0.02258 0.02271 0.02277 0.02310 0.02484 Eigenvalues --- 0.02521 0.02601 0.02949 0.03889 0.04345 Eigenvalues --- 0.04855 0.04973 0.05522 0.05622 0.05694 Eigenvalues --- 0.05864 0.05949 0.06600 0.06761 0.07048 Eigenvalues --- 0.07347 0.08237 0.08673 0.09420 0.12368 Eigenvalues --- 0.14731 0.15228 0.15745 0.15959 0.15982 Eigenvalues --- 0.16003 0.16004 0.16011 0.16013 0.16019 Eigenvalues --- 0.16061 0.16088 0.16188 0.17104 0.17458 Eigenvalues --- 0.17973 0.18930 0.20544 0.22062 0.22307 Eigenvalues --- 0.22769 0.23054 0.23421 0.23934 0.24271 Eigenvalues --- 0.24304 0.24693 0.24883 0.25009 0.25030 Eigenvalues --- 0.25191 0.25839 0.25926 0.26677 0.27673 Eigenvalues --- 0.28333 0.28975 0.29563 0.30273 0.31097 Eigenvalues --- 0.32834 0.33106 0.33919 0.34458 0.34511 Eigenvalues --- 0.34562 0.34652 0.34827 0.35095 0.35391 Eigenvalues --- 0.35407 0.35446 0.35479 0.35520 0.35552 Eigenvalues --- 0.35594 0.35662 0.35797 0.36057 0.36114 Eigenvalues --- 0.36335 0.41319 0.42455 0.42592 0.42925 Eigenvalues --- 0.42979 0.44645 0.45361 0.45700 0.46433 Eigenvalues --- 0.46763 0.47215 0.47600 0.47725 0.47997 Eigenvalues --- 0.49087 0.49386 0.49844 0.50341 0.53139 Eigenvalues --- 0.53536 0.54701 0.56365 0.57584 0.62031 Eigenvalues --- 0.64204 0.66850 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.23576174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47439 0.52561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 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D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.934222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702360 2.570464 2 9 0 -3.564994 -1.114161 1.737632 3 9 0 -6.999104 -1.095555 -1.435130 4 8 0 -0.862146 0.280397 -1.255507 5 7 0 -2.126935 2.034444 0.725066 6 7 0 1.548476 -1.023544 0.234884 7 7 0 -1.823582 2.734427 -0.388054 8 7 0 -3.505481 3.733563 0.729314 9 7 0 8.645244 0.941907 -1.674411 10 6 0 -1.552604 -0.212124 -0.136560 11 6 0 -0.885707 -1.564386 0.263640 12 6 0 -1.427501 0.802196 1.023161 13 6 0 -3.028602 -0.454413 -0.474303 14 6 0 -0.803197 -2.516057 -0.930989 15 6 0 0.477798 -1.384757 0.873807 16 6 0 -3.962325 -0.889765 0.466356 17 6 0 -3.505772 -0.248704 -1.770252 18 6 0 2.649112 -0.969169 1.059425 19 6 0 -5.297606 -1.112372 0.175636 20 6 0 -4.837419 -0.458855 -2.113363 21 6 0 -3.131492 2.640548 1.374629 22 6 0 2.401408 -1.305558 2.367206 23 6 0 -5.712472 -0.887609 -1.128184 24 6 0 3.944248 -0.567407 0.492923 25 6 0 -2.680123 3.741449 -0.342087 26 6 0 5.121810 -0.587520 1.254831 27 6 0 4.012586 -0.151024 -0.844317 28 6 0 6.331135 -0.200190 0.703340 29 6 0 5.217091 0.237953 -1.407357 30 6 0 6.385641 0.216286 -0.634564 31 6 0 7.631328 0.616241 -1.208069 32 1 0 -1.529129 -2.009813 1.028751 33 1 0 -0.369357 1.031716 1.173147 34 1 0 -1.842797 0.403443 1.948678 35 1 0 -0.146165 -2.103361 -1.697948 36 1 0 -1.793765 -2.677191 -1.363972 37 1 0 -0.405034 -3.482882 -0.612481 38 1 0 -1.058665 1.234913 -1.317615 39 1 0 -2.798061 0.078628 -2.523537 40 1 0 -5.985817 -1.448905 0.941744 41 1 0 -5.195631 -0.296164 -3.123568 42 1 0 -3.545580 2.261315 2.298604 43 1 0 3.084231 -1.338198 3.204183 44 1 0 -2.700281 4.504338 -1.108305 45 1 0 5.100816 -0.914054 2.289266 46 1 0 3.102714 -0.136431 -1.433683 47 1 0 7.236261 -0.220331 1.300812 48 1 0 5.259436 0.559914 -2.442469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743883 4.675455 0.000000 4 O 4.600775 4.267208 6.291880 0.000000 5 N 5.063960 3.606524 6.180725 2.932413 0.000000 6 N 2.560063 5.330482 8.709492 3.119716 4.806269 7 N 5.921082 4.728920 6.523124 2.774724 1.349457 8 N 7.144568 4.951835 6.341182 4.780282 2.188015 9 N 9.346241 12.843650 15.778280 9.539577 11.090129 10 C 3.853434 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661522 2.958338 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088322 6.376617 2.815838 5.020146 15 C 1.747397 4.142895 7.830638 3.016980 4.300895 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652475 18 C 2.535535 6.252687 9.966285 4.387398 5.651913 19 C 6.530854 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133425 4.649725 21 C 5.945906 3.797043 6.067259 4.199745 1.341055 22 C 1.710911 6.002578 10.142558 5.127386 5.861581 23 C 7.490145 3.588300 1.338984 4.990603 4.982872 24 C 3.976184 7.631314 11.124445 5.184323 6.609296 25 C 7.062652 5.355854 6.576088 4.014755 2.087750 26 C 4.699993 8.716135 12.426204 6.546969 7.726555 27 C 4.971360 8.063114 11.067904 4.911029 6.703205 28 C 6.074220 9.991920 13.530336 7.470699 8.748315 29 C 6.288586 9.425719 12.288793 6.081282 7.855529 30 C 6.761531 10.315645 13.472684 7.274620 8.810122 31 C 8.186045 11.705942 14.731984 8.500244 10.048484 32 H 2.768400 2.334406 6.068542 3.302691 4.099465 33 H 3.267989 3.890440 7.435181 2.589533 2.072515 34 H 3.397290 2.305129 6.347018 3.353151 2.058671 35 H 4.379789 4.946728 6.931631 2.527981 5.188052 36 H 4.785271 3.898752 5.440789 3.102741 5.164744 37 H 3.825518 4.595566 7.061009 3.845089 5.932526 38 H 5.197555 4.597213 6.382296 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323010 3.850850 40 H 6.934183 2.570191 2.607898 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446156 42 H 5.850919 3.421827 6.093945 4.874070 2.130738 43 H 2.446362 6.812720 11.102060 6.171108 6.684085 44 H 7.997385 6.357249 7.067212 4.608913 3.128953 45 H 4.430974 8.685655 12.661442 7.039109 7.961203 46 H 4.901271 7.447921 10.147248 3.990690 6.059878 47 H 6.773856 10.846974 14.522293 8.507038 9.648053 48 H 7.112381 9.906883 12.410766 6.241857 8.171047 6 7 8 9 10 6 N 0.000000 7 N 5.087355 0.000000 8 N 6.958234 2.252903 0.000000 9 N 7.607399 10.698792 12.696904 0.000000 10 C 3.226929 2.969653 4.486860 10.377517 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579267 2.425268 3.605171 10.428644 1.545785 13 C 4.666530 3.410016 4.383520 11.818149 1.533410 14 C 3.019474 5.376201 7.008330 10.088767 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294066 4.653279 12.918540 2.574774 17 C 5.492393 3.693143 4.701732 12.209584 2.546597 18 C 1.376308 5.984715 7.752657 6.861462 4.433725 19 C 6.846914 5.213870 5.196282 14.214281 3.864318 20 C 6.827356 4.717727 5.237484 13.562338 3.841697 21 C 6.051999 2.196928 1.323246 12.283059 3.593650 22 C 2.313833 6.462467 7.935160 7.769894 4.806106 23 C 7.389033 5.365669 5.447599 14.484112 4.329446 24 C 2.452421 6.704185 8.605387 5.392098 5.544173 25 C 6.396805 1.322826 1.352472 11.742080 4.116343 26 C 3.741540 7.872285 9.663233 4.830548 6.828227 27 C 2.828038 6.526474 8.607419 4.831674 5.610346 28 C 4.875571 8.735132 10.594060 3.509015 7.928361 29 C 4.212727 7.539393 9.636801 3.509857 6.902627 30 C 5.068657 8.590294 10.586109 2.591064 7.965379 31 C 6.463134 9.723912 11.726026 1.162565 9.283261 32 H 3.327853 4.960025 6.081282 10.933325 2.142472 33 H 2.963532 2.729715 4.163200 9.454083 2.159292 34 H 4.058832 3.300632 3.916767 11.109263 2.193480 35 H 2.788127 5.285238 7.158651 9.303929 2.827150 36 H 4.057273 5.498991 6.957699 11.052925 2.764281 37 H 3.253086 6.381033 7.968078 10.129856 3.498754 38 H 3.782600 1.922946 4.052170 9.714885 1.932041 39 H 5.264604 3.544455 4.943686 11.507193 2.708017 40 H 7.579325 6.049201 5.749362 15.054176 4.727129 41 H 7.569099 5.295114 5.825805 13.971496 4.711786 42 H 6.403019 3.226026 2.152159 12.889603 4.002484 43 H 3.357720 7.319636 8.675946 7.741087 5.824847 44 H 7.100252 2.102367 2.149253 11.905139 4.950400 45 H 4.105069 8.272046 9.904653 5.631900 7.116553 46 H 2.446782 5.796857 7.957616 5.651584 4.833243 47 H 5.842281 9.677997 11.460581 3.491130 8.905630 48 H 4.842188 7.688841 9.846626 3.492782 7.233059 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067795 0.000000 15 C 1.504566 2.904348 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818048 4.486170 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444978 5.903705 4.274699 2.218507 19 C 4.435866 4.400179 2.450247 4.836803 5.823824 20 C 4.742190 4.801622 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606650 6.109616 5.429630 22 C 3.911152 4.572705 6.187377 4.755301 2.436552 23 C 5.068813 5.083769 2.796136 5.176071 6.524920 24 C 4.937105 5.568901 7.040521 5.325692 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142382 26 C 6.166603 6.699139 8.332877 6.603239 4.727326 27 C 5.217129 5.830150 7.057427 5.365878 4.119317 28 C 7.357797 7.829656 9.436957 7.676781 5.974430 29 C 6.579119 7.097634 8.327150 6.637422 5.504344 30 C 7.539899 8.008529 9.439465 7.696295 6.304057 31 C 8.914088 9.331418 10.738660 9.001626 7.714350 32 H 1.094437 2.813850 2.631893 2.150313 2.107714 33 H 2.798851 1.093089 3.463272 4.147566 2.578104 34 H 2.761834 1.089980 2.830704 4.230453 3.120604 35 H 2.164542 4.181928 3.539036 1.090978 2.742198 36 H 2.170719 4.235409 2.693896 1.093007 3.440645 37 H 2.163160 4.699219 4.009218 1.093038 2.718561 38 H 3.219683 2.408842 2.728672 3.779487 3.745093 39 H 3.758317 3.870536 2.129939 3.639791 4.941123 40 H 5.146288 5.084519 3.426270 5.612976 6.464291 41 H 5.626456 5.709690 3.426319 5.387838 7.025087 42 H 5.084486 2.870895 3.915541 6.385469 5.613507 43 H 4.945540 5.449208 7.188815 5.796473 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353311 6.867857 8.598606 6.913308 4.857713 46 H 4.563712 5.238316 6.214061 4.601246 3.711201 47 H 8.297504 8.728312 10.419848 8.653564 6.871320 48 H 7.042618 7.535545 8.578701 6.964315 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638459 6.812397 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738763 4.286974 6.822375 4.496003 4.968156 22 C 6.654563 7.289052 1.372883 8.007191 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913186 7.792711 1.469597 9.263343 9.160905 25 C 4.872962 4.317716 7.249476 5.538847 5.043203 26 C 9.123297 9.148831 2.509596 10.488296 10.514158 27 C 8.115590 7.575791 2.480454 9.415102 8.945827 28 C 10.319253 10.143262 3.778282 11.676393 11.521168 29 C 9.436325 8.743963 3.759877 10.718586 10.103324 30 C 10.464978 9.967250 4.270427 11.786433 11.340182 31 C 11.810357 11.184775 5.698906 13.117167 12.547711 32 H 2.737013 3.852667 4.305993 3.966689 4.819039 33 H 4.135342 4.487781 3.623208 5.466239 5.743390 34 H 2.891723 4.125678 4.780386 4.168582 5.119716 35 H 4.551934 3.838221 4.086939 5.570432 4.988470 36 H 3.353750 2.998930 5.341287 4.134725 3.840108 37 H 4.532380 4.627626 4.294395 5.493424 5.571663 38 H 4.015974 2.897298 4.925029 5.070322 4.216758 39 H 3.351529 1.084177 6.603574 3.866747 2.148513 40 H 2.152477 3.866009 8.649047 1.083426 3.410674 41 H 3.841999 2.165488 8.915737 3.400197 1.084112 42 H 3.668803 4.780938 7.095478 4.354119 5.341688 43 H 7.573027 8.328274 2.219346 8.915059 9.581339 44 H 5.759223 4.866045 7.954517 6.319970 5.496434 45 H 9.244680 9.539169 2.743428 10.612914 10.879286 46 H 7.354756 6.618004 2.667357 8.608585 7.975690 47 H 11.249568 11.172445 4.654133 12.615846 12.549391 48 H 9.777715 8.828059 4.627650 11.004642 10.153457 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037204 8.844630 0.000000 24 C 7.818854 2.537353 9.797080 0.000000 25 C 2.088739 7.657317 5.589389 7.946432 0.000000 26 C 8.862944 3.025482 11.097319 1.402697 9.064231 27 C 7.984638 3.773953 9.757043 1.402233 7.758604 28 C 9.902613 4.408293 12.201455 2.424119 9.891017 29 C 9.121993 4.955585 10.990914 2.424830 8.704900 30 C 10.024456 5.215433 12.158396 2.801036 9.731413 31 C 11.251953 6.620270 13.428513 4.229534 10.809389 32 H 4.930827 4.211479 4.838603 5.685552 6.023371 33 H 3.202862 3.816513 6.126076 4.650494 3.870171 34 H 2.644789 4.594467 5.109626 6.045797 4.134127 35 H 6.391994 4.863342 5.725946 4.887797 6.513149 36 H 6.129257 5.779493 4.314448 6.389370 6.559635 37 H 6.991322 4.636312 5.930455 5.351464 7.578925 38 H 3.677037 5.657208 5.118487 5.617432 3.140621 39 H 4.676570 7.271163 3.372597 7.414521 4.264844 40 H 5.005816 8.508704 2.162030 9.979213 6.286145 41 H 5.754887 9.427750 2.144408 9.833106 5.510602 42 H 1.081211 6.934981 5.133617 8.207294 3.148502 43 H 7.603479 1.080668 9.816029 2.946978 8.462069 44 H 3.134424 8.477105 6.176308 8.510952 1.081432 45 H 9.013471 2.728764 11.340497 2.164408 9.441438 46 H 7.379943 4.038001 8.852407 2.146097 7.047747 47 H 10.755481 5.068601 13.191474 3.407417 10.804142 48 H 9.450236 5.897566 11.144750 3.408387 8.807404 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072446 7.516553 8.388428 33 H 5.725515 4.966937 6.828976 6.204633 7.040081 34 H 7.068888 6.511049 8.290260 7.818720 8.626434 35 H 6.226415 4.672849 7.165449 5.859242 7.012563 36 H 7.684402 6.353366 8.742043 7.592895 8.706717 37 H 6.512755 5.538085 7.608115 6.788574 7.732891 38 H 6.938084 5.278486 7.794416 6.355084 7.544657 39 H 8.800237 7.018364 9.686728 8.094067 9.376969 40 H 11.145375 10.239266 12.382385 11.570174 12.582154 41 H 11.211818 9.487218 12.145813 10.566714 11.856796 42 H 9.183081 8.533651 10.303076 9.726898 10.555319 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627904 8.173412 10.343168 8.998681 10.058121 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357858 3.258346 0.000000 34 H 9.988463 2.601626 1.779663 0.000000 35 H 8.253825 3.058795 4.256960 4.739252 0.000000 36 H 9.985158 2.498109 4.714011 4.523975 1.776346 37 H 9.041053 2.475312 4.855033 4.871368 1.774353 38 H 8.712677 4.031751 2.592359 3.460473 3.481578 39 H 10.525761 4.311673 4.524649 4.584620 3.532028 40 H 13.939626 4.492690 6.144238 4.648626 6.441880 41 H 13.001250 5.798412 6.596813 6.120345 5.549366 42 H 11.829045 4.890924 3.587054 2.544328 6.824870 43 H 6.630528 5.144575 4.654983 5.374496 5.920458 44 H 11.039448 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837087 5.912237 7.075702 6.696502 46 H 4.596277 5.570199 4.496155 6.015805 3.807081 47 H 2.674027 8.950325 7.709043 9.123493 8.187709 48 H 2.674469 8.045961 6.706608 8.351549 6.071892 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980839 4.814773 0.000000 39 H 3.154003 4.697134 2.411793 0.000000 40 H 4.939465 6.139856 6.048506 4.950082 0.000000 41 H 4.509785 6.277783 4.766566 2.499769 4.298833 42 H 6.393133 7.164723 4.507248 5.345648 4.643443 43 H 6.815848 5.598353 6.650649 8.331598 9.348618 44 H 7.243030 8.325244 3.664403 4.647510 7.102010 45 H 7.999378 6.733008 7.454318 9.302728 11.181025 46 H 5.516867 4.917052 4.383050 6.004430 9.485075 47 H 9.730293 8.526096 8.819279 10.742562 13.283888 48 H 7.835155 7.195782 6.452854 8.072266 11.914025 41 42 43 44 45 41 H 0.000000 42 H 6.217983 0.000000 43 H 10.472935 7.598089 0.000000 44 H 5.773463 4.165658 9.284038 0.000000 45 H 11.648922 9.211038 2.254681 10.087595 0.000000 46 H 8.470168 7.992432 4.791074 7.437564 4.296215 47 H 13.195940 11.108656 4.702318 11.263268 2.453246 48 H 10.512145 10.144006 6.341847 8.983072 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502272413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1344 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3317 2909. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002935 -0.000002044 2 9 0.000000426 -0.000002119 -0.000000400 3 9 -0.000000299 0.000001389 0.000000431 4 8 -0.000000275 0.000001383 0.000000594 5 7 0.000000169 -0.000000945 0.000002859 6 7 0.000000067 -0.000000279 -0.000001398 7 7 -0.000000193 0.000000387 0.000003648 8 7 0.000000075 -0.000000949 0.000005072 9 7 -0.000000402 0.000002170 -0.000000792 10 6 -0.000000002 0.000000076 0.000000236 11 6 0.000000155 -0.000000361 -0.000001463 12 6 0.000000214 -0.000001245 0.000001321 13 6 -0.000000081 0.000000422 0.000000297 14 6 -0.000000136 0.000001015 -0.000002584 15 6 0.000000194 -0.000000987 -0.000001596 16 6 0.000000158 -0.000000704 0.000000070 17 6 -0.000000432 0.000001896 0.000000550 18 6 0.000000368 -0.000001135 -0.000001580 19 6 0.000000035 -0.000000393 -0.000000014 20 6 -0.000000480 0.000002229 0.000000678 21 6 0.000000194 -0.000001668 0.000003831 22 6 0.000000576 -0.000002632 -0.000001968 23 6 -0.000000185 0.000001082 0.000000404 24 6 0.000000094 -0.000000470 -0.000001463 25 6 -0.000000220 0.000000266 0.000005050 26 6 0.000000292 -0.000001297 -0.000001750 27 6 -0.000000179 0.000001075 -0.000000956 28 6 0.000000163 -0.000000639 -0.000001568 29 6 -0.000000351 0.000001758 -0.000000800 30 6 -0.000000153 0.000000902 -0.000001104 31 6 -0.000000268 0.000001615 -0.000000946 32 1 0.000000296 -0.000001253 -0.000001855 33 1 0.000000231 -0.000001375 0.000001362 34 1 0.000000420 -0.000002314 0.000000992 35 1 -0.000000313 0.000001913 -0.000002278 36 1 -0.000000231 0.000001473 -0.000002556 37 1 -0.000000023 0.000000663 -0.000003794 38 1 -0.000000344 0.000001455 0.000001758 39 1 -0.000000565 0.000002775 0.000000825 40 1 0.000000277 -0.000001294 -0.000000186 41 1 -0.000000692 0.000003377 0.000000951 42 1 0.000000430 -0.000002782 0.000003530 43 1 0.000000781 -0.000003583 -0.000002129 44 1 -0.000000395 0.000001139 0.000005878 45 1 0.000000555 -0.000002485 -0.000002097 46 1 -0.000000317 0.000001725 -0.000000766 47 1 0.000000310 -0.000001287 -0.000001793 48 1 -0.000000575 0.000002944 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005878 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000018 Search for a local minimum. Step number 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 21 22 107 DE= -3.82D-11 DEPred=-1.93D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00058 0.00219 0.00299 0.00359 0.00512 Eigenvalues --- 0.00565 0.00992 0.01235 0.01508 0.01555 Eigenvalues --- 0.01821 0.01937 0.01978 0.02077 0.02083 Eigenvalues --- 0.02137 0.02149 0.02170 0.02178 0.02195 Eigenvalues --- 0.02201 0.02209 0.02212 0.02240 0.02253 Eigenvalues --- 0.02262 0.02273 0.02278 0.02310 0.02484 Eigenvalues --- 0.02522 0.02600 0.02947 0.03905 0.04254 Eigenvalues --- 0.04882 0.04974 0.05515 0.05619 0.05691 Eigenvalues --- 0.05882 0.05968 0.06588 0.06762 0.07042 Eigenvalues --- 0.07250 0.08287 0.08539 0.09485 0.12320 Eigenvalues --- 0.14583 0.15126 0.15865 0.15961 0.15984 Eigenvalues --- 0.16003 0.16005 0.16012 0.16015 0.16020 Eigenvalues --- 0.16063 0.16088 0.16196 0.17085 0.17480 Eigenvalues --- 0.17960 0.18989 0.20518 0.22004 0.22253 Eigenvalues --- 0.22779 0.22833 0.23428 0.23938 0.24130 Eigenvalues --- 0.24274 0.24668 0.24877 0.25009 0.25027 Eigenvalues --- 0.25255 0.25825 0.25971 0.26707 0.27580 Eigenvalues --- 0.28342 0.28809 0.29591 0.30179 0.31175 Eigenvalues --- 0.32949 0.33120 0.33811 0.34455 0.34510 Eigenvalues --- 0.34568 0.34657 0.34835 0.35089 0.35399 Eigenvalues --- 0.35415 0.35470 0.35481 0.35501 0.35572 Eigenvalues --- 0.35634 0.35686 0.35787 0.36058 0.36115 Eigenvalues --- 0.36363 0.41303 0.42327 0.42470 0.42869 Eigenvalues --- 0.43022 0.44455 0.45290 0.45699 0.46427 Eigenvalues --- 0.46762 0.47317 0.47606 0.47722 0.48013 Eigenvalues --- 0.49020 0.49382 0.49558 0.50540 0.53189 Eigenvalues --- 0.53567 0.54429 0.56443 0.57588 0.62067 Eigenvalues --- 0.64432 0.67104 1.26470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.78468764D-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: 0.63969 0.36031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 -0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 -0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 -0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 -0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 -0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 -0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 -0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 0.00000 2.05589 A44 2.09336 0.00000 -0.00000 0.00000 0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 0.00000 2.00063 A46 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 0.00000 -0.00000 0.00000 -0.00000 2.20582 A48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 -0.00000 0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 -0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 -0.00000 0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 -0.00000 0.00000 2.10715 A59 2.25386 -0.00000 -0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 -0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 0.00000 2.12290 A68 2.15798 -0.00000 -0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 -0.00000 0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 -0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 -0.00000 0.00000 2.07317 A74 2.10014 -0.00000 -0.00000 0.00000 -0.00000 2.10014 A75 2.09106 0.00000 -0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 -0.00000 -0.00000 0.00000 0.00000 2.09243 A81 2.09255 -0.00000 -0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09614 0.00000 -0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 -0.00000 -0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13422 0.00000 -0.00000 0.00000 -0.00000 3.13422 D5 -2.80787 -0.00000 0.00000 -0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 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-0.00000 -0.00000 0.00492 D25 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D26 0.00806 -0.00000 0.00000 0.00000 0.00000 0.00806 D27 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D28 -0.00821 0.00000 -0.00000 0.00000 0.00000 -0.00821 D29 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13843 D30 -0.92045 -0.00000 0.00000 -0.00001 -0.00001 -0.92046 D31 1.24679 -0.00000 0.00000 -0.00001 -0.00001 1.24678 D32 -2.98773 0.00000 0.00000 -0.00001 -0.00001 -2.98774 D33 -2.99102 -0.00000 0.00000 -0.00001 -0.00000 -2.99102 D34 -0.82378 -0.00000 0.00000 -0.00001 -0.00001 -0.82378 D35 1.22489 -0.00000 0.00000 -0.00001 -0.00000 1.22488 D36 1.17608 0.00000 0.00000 -0.00001 -0.00000 1.17607 D37 -2.93987 -0.00000 0.00000 -0.00001 -0.00001 -2.93987 D38 -0.89120 0.00000 0.00000 -0.00001 -0.00001 -0.89121 D39 1.16809 -0.00000 -0.00000 0.00000 0.00000 1.16809 D40 -0.91639 -0.00000 -0.00000 0.00000 0.00000 -0.91639 D41 -3.01735 -0.00000 -0.00000 0.00000 0.00000 -3.01735 D42 -3.06381 0.00000 -0.00000 0.00000 0.00000 -3.06381 D43 1.13490 0.00000 -0.00000 0.00000 0.00000 1.13490 D44 -0.96607 -0.00000 -0.00000 0.00000 0.00000 -0.96607 D45 -0.95781 -0.00000 -0.00000 0.00000 0.00000 -0.95781 D46 -3.04228 -0.00000 -0.00000 0.00000 0.00000 -3.04228 D47 1.13994 -0.00000 -0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 -0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 -0.00000 -0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 0.00000 -0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 0.00000 -0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98314 -0.00000 -0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 -0.00000 -0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 0.00000 -0.00000 -0.00000 -0.00000 1.12620 D55 -0.97610 0.00000 -0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 0.00000 -0.00000 -0.00000 -0.00000 -3.06537 D57 -1.06867 -0.00000 -0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 -0.00000 -0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 -0.00000 -0.00000 -0.00000 -0.00000 1.02295 D60 -3.11750 -0.00000 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-0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 0.00000 -0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 -0.00000 0.00000 0.01068 D103 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 -0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.981820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702331 2.570474 2 9 0 -3.564999 -1.114167 1.737629 3 9 0 -6.999095 -1.095567 -1.435148 4 8 0 -0.862144 0.280408 -1.255497 5 7 0 -2.126949 2.034446 0.725074 6 7 0 1.548480 -1.023541 0.234886 7 7 0 -1.823591 2.734433 -0.388042 8 7 0 -3.505507 3.733555 0.729315 9 7 0 8.645252 0.941876 -1.674427 10 6 0 -1.552604 -0.212118 -0.136553 11 6 0 -0.885704 -1.564379 0.263647 12 6 0 -1.427511 0.802201 1.023170 13 6 0 -3.028600 -0.454412 -0.474303 14 6 0 -0.803192 -2.516049 -0.930982 15 6 0 0.477801 -1.384745 0.873814 16 6 0 -3.962325 -0.889770 0.466351 17 6 0 -3.505766 -0.248701 -1.770254 18 6 0 2.649116 -0.969160 1.059427 19 6 0 -5.297604 -1.112382 0.175624 20 6 0 -4.837410 -0.458857 -2.113371 21 6 0 -3.131516 2.640542 1.374630 22 6 0 2.401410 -1.305534 2.367212 23 6 0 -5.712466 -0.887617 -1.128197 24 6 0 3.944253 -0.567406 0.492921 25 6 0 -2.680139 3.741450 -0.342080 26 6 0 5.121818 -0.587535 1.254824 27 6 0 4.012588 -0.151018 -0.844317 28 6 0 6.331144 -0.200213 0.703329 29 6 0 5.217095 0.237952 -1.407360 30 6 0 6.385647 0.216270 -0.634573 31 6 0 7.631336 0.616216 -1.208082 32 1 0 -1.529125 -2.009807 1.028758 33 1 0 -0.369369 1.031725 1.173161 34 1 0 -1.842809 0.403444 1.948685 35 1 0 -0.146163 -2.103351 -1.697942 36 1 0 -1.793760 -2.677187 -1.363963 37 1 0 -0.405023 -3.482873 -0.612475 38 1 0 -1.058665 1.234923 -1.317603 39 1 0 -2.798053 0.078635 -2.523534 40 1 0 -5.985818 -1.448920 0.941729 41 1 0 -5.195619 -0.296164 -3.123577 42 1 0 -3.545609 2.261303 2.298600 43 1 0 3.084233 -1.338164 3.204189 44 1 0 -2.700296 4.504341 -1.108296 45 1 0 5.100825 -0.914076 2.289257 46 1 0 3.102714 -0.136413 -1.433679 47 1 0 7.236272 -0.220366 1.300797 48 1 0 5.259438 0.559918 -2.442471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063950 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330489 8.709491 3.119716 4.806282 7 N 5.921069 4.728922 6.523126 2.774725 1.349457 8 N 7.144559 4.951833 6.341174 4.780280 2.188015 9 N 9.346241 12.843662 15.778277 9.539581 11.090159 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090943 6.362329 2.389893 3.834729 12 C 3.661513 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376612 2.815840 5.020146 15 C 1.747397 4.142900 7.830639 3.016976 4.300897 16 C 5.223973 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252696 9.966286 4.387395 5.651923 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945898 3.797040 6.067251 4.199743 1.341055 22 C 1.710911 6.002586 10.142561 5.127379 5.861580 23 C 7.490148 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631324 11.124445 5.184322 6.609313 25 C 7.062640 5.355855 6.576086 4.014754 2.087749 26 C 4.699993 8.716147 12.426205 6.546971 7.726580 27 C 4.971360 8.063121 11.067900 4.911028 6.703220 28 C 6.074220 9.991933 13.530337 7.470701 8.748343 29 C 6.288586 9.425728 12.288789 6.081283 7.855548 30 C 6.761531 10.315656 13.472683 7.274623 8.810148 31 C 8.186045 11.705954 14.731981 8.500248 10.048512 32 H 2.768402 2.334406 6.068546 3.302691 4.099464 33 H 3.267975 3.890441 7.435181 2.589533 2.072515 34 H 3.397284 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931621 2.527982 5.188052 36 H 4.785275 3.898742 5.440782 3.102748 5.164744 37 H 3.825528 4.595563 7.061006 3.845090 5.932526 38 H 5.197543 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850848 40 H 6.934189 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446153 42 H 5.850914 3.421822 6.093933 4.874068 2.130738 43 H 2.446363 6.812728 11.102064 6.171099 6.684081 44 H 7.997372 6.357250 7.067211 4.608913 3.128953 45 H 4.430974 8.685669 12.661446 7.039110 7.961229 46 H 4.901271 7.447925 10.147242 3.990687 6.059886 47 H 6.773856 10.846988 14.522295 8.507041 9.648085 48 H 7.112381 9.906890 12.410760 6.241858 8.171064 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958247 2.252903 0.000000 9 N 7.607399 10.698819 12.696944 0.000000 10 C 3.226933 2.969654 4.486858 10.377525 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428667 1.545785 13 C 4.666532 3.410018 4.383515 11.818153 1.533410 14 C 3.019468 5.376204 7.008327 10.088758 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653275 12.918547 2.574774 17 C 5.492392 3.693144 4.701724 12.209582 2.546597 18 C 1.376308 5.984720 7.752669 6.861462 4.433727 19 C 6.846917 5.213873 5.196277 14.214285 3.864318 20 C 6.827354 4.717729 5.237475 13.562334 3.841697 21 C 6.052014 2.196928 1.323246 12.283097 3.593648 22 C 2.313833 6.462461 7.935162 7.769894 4.806104 23 C 7.389033 5.365671 5.447592 14.484111 4.329446 24 C 2.452421 6.704198 8.605409 5.392098 5.544178 25 C 6.396815 1.322826 1.352472 11.742115 4.116343 26 C 3.741540 7.872305 9.663266 4.830548 6.828234 27 C 2.828039 6.526485 8.607437 4.831674 5.610350 28 C 4.875570 8.735156 10.594098 3.509015 7.928369 29 C 4.212728 7.539409 9.636825 3.509857 6.902633 30 C 5.068657 8.590316 10.586143 2.591064 7.965386 31 C 6.463134 9.723938 11.726064 1.162565 9.283268 32 H 3.327852 4.960026 6.081280 10.933324 2.142473 33 H 2.963549 2.729713 4.163201 9.454111 2.159293 34 H 4.058846 3.300632 3.916767 11.109288 2.193480 35 H 2.788123 5.285240 7.158648 9.303921 2.827149 36 H 4.057269 5.498996 6.957695 11.052917 2.764282 37 H 3.253076 6.381034 7.968076 10.129838 3.498754 38 H 3.782603 1.922947 4.052168 9.714896 1.932041 39 H 5.264601 3.544455 4.943679 11.507189 2.708017 40 H 7.579328 6.049204 5.749358 15.054181 4.727129 41 H 7.569096 5.295115 5.825795 13.971488 4.711786 42 H 6.403035 3.226026 2.152159 12.889644 4.002481 43 H 3.357720 7.319626 8.675944 7.741086 5.824844 44 H 7.100261 2.102367 2.149252 11.905172 4.950400 45 H 4.105068 8.272067 9.904688 5.631901 7.116560 46 H 2.446784 5.796861 7.957623 5.651584 4.833244 47 H 5.842280 9.678024 11.460624 3.491130 8.905638 48 H 4.842189 7.688856 9.846647 3.492781 7.233064 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486173 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167009 21 C 4.894824 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068813 5.083769 2.796136 5.176066 6.524920 24 C 4.937105 5.568917 7.040523 5.325687 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166602 6.699159 8.332882 6.603230 4.727325 27 C 5.217129 5.830164 7.057428 5.365875 4.119317 28 C 7.357796 7.829678 9.436962 7.676771 5.974429 29 C 6.579120 7.097650 8.327151 6.637417 5.504344 30 C 7.539898 8.008550 9.439468 7.696287 6.304057 31 C 8.914087 9.331441 10.738665 9.001618 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235409 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728672 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464294 41 H 5.626456 5.709689 3.426319 5.387836 7.025086 42 H 5.084483 2.870895 3.915533 6.385464 5.613511 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353308 6.867879 8.598611 6.913297 4.857712 46 H 4.563713 5.238324 6.214060 4.601246 3.711203 47 H 8.297503 8.728337 10.419854 8.653553 6.871319 48 H 7.042619 7.535560 8.578702 6.964312 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738758 4.286966 6.822389 4.495997 4.968148 22 C 6.654567 7.289050 1.372883 8.007196 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792709 1.469597 9.263347 9.160903 25 C 4.872962 4.317713 7.249484 5.538847 5.043200 26 C 9.123305 9.148831 2.509596 10.488302 10.514158 27 C 8.115592 7.575787 2.480454 9.415103 8.945822 28 C 10.319261 10.143262 3.778282 11.676400 11.521167 29 C 9.436328 8.743959 3.759877 10.718588 10.103319 30 C 10.464984 9.967248 4.270427 11.786437 11.340179 31 C 11.810364 11.184774 5.698906 13.117171 12.547707 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125678 4.780399 4.168582 5.119716 35 H 4.551927 3.838214 4.086937 5.570423 4.988461 36 H 3.353742 2.998930 5.341285 4.134716 3.840106 37 H 4.532377 4.627626 4.294389 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668795 4.780929 7.095495 4.354109 5.341676 43 H 7.573031 8.328271 2.219346 8.915065 9.581339 44 H 5.759224 4.866043 7.954523 6.319971 5.496432 45 H 9.244689 9.539170 2.743428 10.612921 10.879287 46 H 7.354756 6.617998 2.667358 8.608584 7.975683 47 H 11.249577 11.172446 4.654133 12.615854 12.549391 48 H 9.777717 8.828054 4.627650 11.004642 10.153450 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037197 8.844633 0.000000 24 C 7.818877 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589387 7.946448 0.000000 26 C 8.862976 3.025483 11.097321 1.402697 9.064256 27 C 7.984657 3.773953 9.757040 1.402233 7.758617 28 C 9.902649 4.408293 12.201457 2.424119 9.891047 29 C 9.122017 4.955585 10.990911 2.424830 8.704919 30 C 10.024489 5.215433 12.158396 2.801035 9.731440 31 C 11.251989 6.620270 13.428512 4.229534 10.809420 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202863 3.816511 6.126076 4.650514 3.870171 34 H 2.644789 4.594472 5.109626 6.045815 4.134127 35 H 6.391991 4.863344 5.725936 4.887792 6.513148 36 H 6.129252 5.779494 4.314442 6.389365 6.559636 37 H 6.991319 4.636314 5.930453 5.351453 7.578925 38 H 3.677035 5.657199 5.118488 5.617435 3.140621 39 H 4.676563 7.271158 3.372597 7.414517 4.264840 40 H 5.005811 8.508710 2.162030 9.979218 6.286145 41 H 5.754878 9.427748 2.144408 9.833101 5.510598 42 H 1.081211 6.934989 5.133606 8.207320 3.148502 43 H 7.603481 1.080668 9.816032 2.946977 8.462062 44 H 3.134424 8.477099 6.176307 8.510966 1.081432 45 H 9.013506 2.728765 11.340501 2.164408 9.441465 46 H 7.379952 4.038000 8.852402 2.146097 7.047751 47 H 10.755523 5.068601 13.191477 3.407417 10.804177 48 H 9.450257 5.897565 11.144745 3.408387 8.807421 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137922 8.072444 7.516553 8.388427 33 H 5.725539 4.966955 6.829003 6.204655 7.040107 34 H 7.068912 6.511065 8.290285 7.818738 8.626457 35 H 6.226407 4.672846 7.165441 5.859238 7.012556 36 H 7.684393 6.353364 8.742034 7.592891 8.706711 37 H 6.512738 5.538077 7.608097 6.788563 7.732875 38 H 6.938090 5.278488 7.794425 6.355090 7.544665 39 H 8.800234 7.018357 9.686725 8.094061 9.376965 40 H 11.145383 10.239268 12.382393 11.570177 12.582159 41 H 11.211814 9.487210 12.145809 10.566706 11.856790 42 H 9.183117 8.533672 10.303116 9.726925 10.555355 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627928 8.173424 10.343197 8.998699 10.058147 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357885 3.258344 0.000000 34 H 9.988487 2.601623 1.779663 0.000000 35 H 8.253817 3.058795 4.256966 4.739253 0.000000 36 H 9.985151 2.498108 4.714013 4.523973 1.776346 37 H 9.041037 2.475312 4.855035 4.871368 1.774353 38 H 8.712687 4.031751 2.592358 3.460473 3.481579 39 H 10.525757 4.311677 4.524648 4.584619 3.532023 40 H 13.939632 4.492692 6.144238 4.648627 6.441871 41 H 13.001243 5.798417 6.596812 6.120344 5.549357 42 H 11.829084 4.890919 3.587057 2.544328 6.824865 43 H 6.630527 5.144577 4.654978 5.374499 5.920461 44 H 11.039479 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837084 5.912262 7.075727 6.696493 46 H 4.596277 5.570200 4.496167 6.015815 3.807083 47 H 2.674027 8.950323 7.709073 9.123520 8.187699 48 H 2.674469 8.045962 6.706628 8.351566 6.071890 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814774 0.000000 39 H 3.154009 4.697135 2.411793 0.000000 40 H 4.939454 6.139852 6.048506 4.950083 0.000000 41 H 4.509785 6.277782 4.766567 2.499769 4.298834 42 H 6.393124 7.164719 4.507246 5.345639 4.643434 43 H 6.815850 5.598358 6.650638 8.331592 9.348626 44 H 7.243032 8.325244 3.664403 4.647507 7.102011 45 H 7.999367 6.732988 7.454325 9.302726 11.181035 46 H 5.516869 4.917051 4.383048 6.004421 9.485075 47 H 9.730282 8.526075 8.819290 10.742560 13.283897 48 H 7.835153 7.195774 6.452859 8.072259 11.914026 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472933 7.598096 0.000000 44 H 5.773460 4.165658 9.284027 0.000000 45 H 11.648920 9.211077 2.254683 10.087621 0.000000 46 H 8.470159 7.992443 4.791072 7.437566 4.296215 47 H 13.195937 11.108702 4.702319 11.263302 2.453247 48 H 10.512135 10.144028 6.341845 8.983087 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499783262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2432 761. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002940 -0.000002042 2 9 0.000000451 -0.000002126 -0.000000349 3 9 -0.000000279 0.000001391 0.000000452 4 8 -0.000000299 0.000001371 0.000000615 5 7 0.000000052 -0.000000949 0.000002977 6 7 0.000000096 -0.000000215 -0.000001415 7 7 -0.000000147 0.000000391 0.000003542 8 7 0.000000114 -0.000001028 0.000005186 9 7 -0.000000487 0.000002150 -0.000000752 10 6 0.000000010 0.000000040 0.000000191 11 6 0.000000095 -0.000000310 -0.000001477 12 6 0.000000221 -0.000001271 0.000001345 13 6 -0.000000096 0.000000436 0.000000233 14 6 -0.000000123 0.000001002 -0.000002597 15 6 0.000000310 -0.000001027 -0.000001569 16 6 0.000000099 -0.000000690 -0.000000017 17 6 -0.000000387 0.000001877 0.000000628 18 6 0.000000197 -0.000001139 -0.000001658 19 6 0.000000105 -0.000000392 0.000000056 20 6 -0.000000475 0.000002229 0.000000694 21 6 0.000000190 -0.000001633 0.000003851 22 6 0.000000606 -0.000002682 -0.000001908 23 6 -0.000000240 0.000001094 0.000000343 24 6 0.000000160 -0.000000457 -0.000001431 25 6 -0.000000236 0.000000289 0.000004996 26 6 0.000000298 -0.000001295 -0.000001736 27 6 -0.000000216 0.000001065 -0.000000988 28 6 0.000000132 -0.000000651 -0.000001456 29 6 -0.000000414 0.000001743 -0.000000864 30 6 -0.000000241 0.000000882 -0.000001061 31 6 -0.000000017 0.000001687 -0.000001061 32 1 0.000000294 -0.000001244 -0.000001847 33 1 0.000000236 -0.000001365 0.000001363 34 1 0.000000426 -0.000002315 0.000000982 35 1 -0.000000318 0.000001916 -0.000002264 36 1 -0.000000224 0.000001479 -0.000002554 37 1 -0.000000028 0.000000663 -0.000003785 38 1 -0.000000331 0.000001466 0.000001748 39 1 -0.000000570 0.000002758 0.000000831 40 1 0.000000254 -0.000001292 -0.000000199 41 1 -0.000000699 0.000003377 0.000000941 42 1 0.000000468 -0.000002760 0.000003475 43 1 0.000000780 -0.000003586 -0.000002128 44 1 -0.000000389 0.000001149 0.000005853 45 1 0.000000549 -0.000002467 -0.000002108 46 1 -0.000000316 0.000001699 -0.000000758 47 1 0.000000328 -0.000001257 -0.000001797 48 1 -0.000000555 0.000002938 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001598 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 0.000000027 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 21 22 108 DE= 6.37D-12 DEPred=-2.98D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00074 0.00198 0.00307 0.00361 0.00523 Eigenvalues --- 0.00566 0.00990 0.01247 0.01506 0.01553 Eigenvalues --- 0.01820 0.01928 0.01978 0.02076 0.02083 Eigenvalues --- 0.02137 0.02150 0.02174 0.02177 0.02195 Eigenvalues --- 0.02199 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02260 0.02272 0.02277 0.02308 0.02485 Eigenvalues --- 0.02521 0.02612 0.02944 0.03892 0.04258 Eigenvalues --- 0.04869 0.04973 0.05515 0.05620 0.05692 Eigenvalues --- 0.05859 0.05953 0.06596 0.06763 0.07049 Eigenvalues --- 0.07286 0.08224 0.08562 0.09426 0.12297 Eigenvalues --- 0.14702 0.15068 0.15708 0.15956 0.15979 Eigenvalues --- 0.16003 0.16005 0.16012 0.16014 0.16018 Eigenvalues --- 0.16061 0.16079 0.16184 0.17027 0.17491 Eigenvalues --- 0.17902 0.18884 0.20447 0.22025 0.22265 Eigenvalues --- 0.22750 0.22958 0.23393 0.23899 0.24204 Eigenvalues --- 0.24281 0.24637 0.24887 0.25008 0.25029 Eigenvalues --- 0.25194 0.25818 0.25977 0.26715 0.27573 Eigenvalues --- 0.28353 0.28933 0.29572 0.30279 0.30981 Eigenvalues --- 0.32877 0.33071 0.33694 0.34455 0.34511 Eigenvalues --- 0.34564 0.34619 0.34827 0.35086 0.35354 Eigenvalues --- 0.35405 0.35444 0.35479 0.35491 0.35556 Eigenvalues --- 0.35591 0.35667 0.35771 0.36047 0.36066 Eigenvalues --- 0.36294 0.41213 0.42311 0.42462 0.42840 Eigenvalues --- 0.42981 0.44514 0.45171 0.45698 0.46462 Eigenvalues --- 0.46772 0.47276 0.47594 0.47721 0.47942 Eigenvalues --- 0.49005 0.49348 0.49700 0.50304 0.53120 Eigenvalues --- 0.53459 0.54369 0.56288 0.57554 0.61824 Eigenvalues --- 0.64218 0.66914 1.26199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.01182814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.35638861D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96923 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 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0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000036 0.000004 NO Predicted change in Energy=-8.599295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749604 -1.702374 2.570456 2 9 0 -3.564992 -1.114168 1.737629 3 9 0 -6.999106 -1.095544 -1.435128 4 8 0 -0.862147 0.280402 -1.255508 5 7 0 -2.126934 2.034441 0.725075 6 7 0 1.548476 -1.023546 0.234879 7 7 0 -1.823582 2.734428 -0.388043 8 7 0 -3.505480 3.733560 0.729331 9 7 0 8.645246 0.941904 -1.674410 10 6 0 -1.552604 -0.212124 -0.136562 11 6 0 -0.885707 -1.564388 0.263631 12 6 0 -1.427500 0.802191 1.023164 13 6 0 -3.028603 -0.454411 -0.474304 14 6 0 -0.803197 -2.516053 -0.931002 15 6 0 0.477798 -1.384762 0.873800 16 6 0 -3.962324 -0.889766 0.466354 17 6 0 -3.505775 -0.248696 -1.770252 18 6 0 2.649112 -0.969172 1.059421 19 6 0 -5.297606 -1.112370 0.175635 20 6 0 -4.837422 -0.458844 -2.113361 21 6 0 -3.131490 2.640543 1.374641 22 6 0 2.401406 -1.305568 2.367201 23 6 0 -5.712474 -0.887601 -1.128183 24 6 0 3.944248 -0.567407 0.492922 25 6 0 -2.680122 3.741451 -0.342071 26 6 0 5.121800 -0.587470 1.254846 27 6 0 4.012596 -0.151075 -0.844334 28 6 0 6.331126 -0.200141 0.703355 29 6 0 5.217102 0.237902 -1.407373 30 6 0 6.385642 0.216285 -0.634564 31 6 0 7.631331 0.616238 -1.208069 32 1 0 -1.529129 -2.009818 1.028741 33 1 0 -0.369356 1.031711 1.173149 34 1 0 -1.842795 0.403434 1.948679 35 1 0 -0.146166 -2.103354 -1.697959 36 1 0 -1.793766 -2.677184 -1.363985 37 1 0 -0.405035 -3.482880 -0.612498 38 1 0 -1.058665 1.234919 -1.317611 39 1 0 -2.798064 0.078639 -2.523536 40 1 0 -5.985817 -1.448907 0.941743 41 1 0 -5.195635 -0.296148 -3.123565 42 1 0 -3.545577 2.261306 2.298615 43 1 0 3.084229 -1.338215 3.204177 44 1 0 -2.700281 4.504343 -1.108285 45 1 0 5.100799 -0.913959 2.289295 46 1 0 3.102732 -0.136519 -1.433712 47 1 0 7.236244 -0.220241 1.300841 48 1 0 5.259455 0.559823 -2.442497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433433 0.000000 3 F 8.743881 4.675455 0.000000 4 O 4.600776 4.267208 6.291880 0.000000 5 N 5.063960 3.606524 6.180724 2.932413 0.000000 6 N 2.560063 5.330481 8.709494 3.119718 4.806268 7 N 5.921082 4.728920 6.523123 2.774725 1.349457 8 N 7.144568 4.951835 6.341179 4.780282 2.188015 9 N 9.346243 12.843650 15.778283 9.539581 11.090132 10 C 3.853434 2.894129 5.668430 1.404048 2.473727 11 C 2.831028 3.090944 6.362330 2.389893 3.834728 12 C 3.661522 2.958338 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088323 6.376619 2.815837 5.020146 15 C 1.747397 4.142894 7.830638 3.016981 4.300895 16 C 5.223968 1.350692 3.588875 3.734327 3.462164 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252685 9.966286 4.387399 5.651910 19 C 6.530852 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133425 4.649724 21 C 5.945905 3.797043 6.067256 4.199746 1.341055 22 C 1.710911 6.002574 10.142556 5.127387 5.861579 23 C 7.490143 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631312 11.124447 5.184325 6.609294 25 C 7.062652 5.355855 6.576087 4.014755 2.087749 26 C 4.699993 8.716126 12.426201 6.546962 7.726527 27 C 4.971361 8.063121 11.067911 4.911044 6.703234 28 C 6.074220 9.991912 13.530335 7.470693 8.748292 29 C 6.288587 9.425726 12.288800 6.081295 7.855555 30 C 6.761532 10.315645 13.472687 7.274623 8.810123 31 C 8.186047 11.705942 14.731987 8.500247 10.048486 32 H 2.768399 2.334406 6.068542 3.302691 4.099466 33 H 3.267990 3.890440 7.435181 2.589534 2.072515 34 H 3.397288 2.305129 6.347017 3.353151 2.058671 35 H 4.379789 4.946729 6.931635 2.527981 5.188052 36 H 4.785270 3.898753 5.440792 3.102740 5.164744 37 H 3.825518 4.595566 7.061011 3.845088 5.932526 38 H 5.197556 4.597214 6.382297 0.976513 2.439877 39 H 6.458073 4.490934 4.495786 2.323011 3.850850 40 H 6.934180 2.570191 2.607899 5.836986 5.203041 41 H 8.351360 5.192241 2.596606 4.754069 5.446155 42 H 5.850918 3.421827 6.093943 4.874071 2.130738 43 H 2.446362 6.812716 11.102058 6.171110 6.684084 44 H 7.997385 6.357249 7.067210 4.608914 3.128953 45 H 4.430975 8.685640 12.661438 7.039095 7.961154 46 H 4.901272 7.447935 10.147259 3.990720 6.059936 47 H 6.773856 10.846962 14.522289 8.507027 9.648015 48 H 7.112382 9.906895 12.410776 6.241877 8.171092 6 7 8 9 10 6 N 0.000000 7 N 5.087355 0.000000 8 N 6.958233 2.252903 0.000000 9 N 7.607399 10.698796 12.696907 0.000000 10 C 3.226929 2.969653 4.486860 10.377519 0.000000 11 C 2.493710 4.447933 5.928603 10.043733 1.559976 12 C 3.579266 2.425268 3.605171 10.428645 1.545785 13 C 4.666531 3.410016 4.383520 11.818151 1.533410 14 C 3.019474 5.376201 7.008330 10.088767 2.549673 15 C 1.298095 4.884294 6.487264 8.866451 2.553124 16 C 5.517282 4.294065 4.653279 12.918542 2.574774 17 C 5.492395 3.693143 4.701731 12.209588 2.546597 18 C 1.376308 5.984714 7.752654 6.861463 4.433724 19 C 6.846915 5.213870 5.196281 14.214283 3.864318 20 C 6.827358 4.717726 5.237482 13.562342 3.841697 21 C 6.051998 2.196928 1.323246 12.283062 3.593650 22 C 2.313833 6.462466 7.935158 7.769896 4.806105 23 C 7.389034 5.365668 5.447597 14.484115 4.329446 24 C 2.452421 6.704184 8.605385 5.392099 5.544173 25 C 6.396804 1.322826 1.352472 11.742085 4.116343 26 C 3.741542 7.872257 9.663199 4.830549 6.828219 27 C 2.828036 6.526507 8.607454 4.831675 5.610358 28 C 4.875572 8.735108 10.594031 3.509015 7.928354 29 C 4.212725 7.539424 9.636834 3.509858 6.902637 30 C 5.068657 8.590296 10.586110 2.591064 7.965381 31 C 6.463134 9.723916 11.726029 1.162565 9.283262 32 H 3.327853 4.960026 6.081283 10.933325 2.142472 33 H 2.963530 2.729714 4.163200 9.454084 2.159292 34 H 4.058831 3.300632 3.916767 11.109264 2.193480 35 H 2.788128 5.285238 7.158652 9.303928 2.827151 36 H 4.057274 5.498991 6.957699 11.052924 2.764281 37 H 3.253088 6.381033 7.968078 10.129855 3.498754 38 H 3.782601 1.922946 4.052170 9.714888 1.932041 39 H 5.264606 3.544455 4.943685 11.507198 2.708017 40 H 7.579325 6.049200 5.749361 15.054177 4.727129 41 H 7.569102 5.295113 5.825803 13.971501 4.711786 42 H 6.403018 3.226026 2.152159 12.889605 4.002485 43 H 3.357720 7.319636 8.675945 7.741090 5.824847 44 H 7.100252 2.102367 2.149252 11.905144 4.950400 45 H 4.105074 8.271996 9.904592 5.631900 7.116538 46 H 2.446778 5.796924 7.957683 5.651584 4.833266 47 H 5.842283 9.677956 11.460532 3.491130 8.905618 48 H 4.842185 7.688894 9.846684 3.492782 7.233076 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067796 0.000000 15 C 1.504566 2.904348 3.870115 2.485574 0.000000 16 C 3.156229 3.098078 1.395066 3.818049 4.486170 17 C 3.568260 3.636861 1.396242 3.626179 4.914317 18 C 3.671854 4.444975 5.903705 4.274700 2.218507 19 C 4.435867 4.400179 2.450247 4.836805 5.823824 20 C 4.742190 4.801621 2.440974 4.680283 6.167011 21 C 4.894826 2.531137 3.606649 6.109616 5.429630 22 C 3.911152 4.572703 6.187376 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176073 6.524920 24 C 4.937106 5.568899 7.040522 5.325694 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166605 6.699117 8.332871 6.603254 4.727328 27 C 5.217127 5.830172 7.057437 5.365864 4.119316 28 C 7.357799 7.829638 9.436952 7.676793 5.974431 29 C 6.579117 7.097652 8.327158 6.637409 5.504343 30 C 7.539899 8.008529 9.439466 7.696295 6.304057 31 C 8.914088 9.331419 10.738663 9.001626 7.714350 32 H 1.094437 2.813851 2.631893 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147565 2.578104 34 H 2.761834 1.089980 2.830704 4.230453 3.120603 35 H 2.164542 4.181928 3.539038 1.090978 2.742198 36 H 2.170719 4.235408 2.693896 1.093007 3.440646 37 H 2.163160 4.699219 4.009219 1.093038 2.718562 38 H 3.219683 2.408842 2.728673 3.779486 3.745094 39 H 3.758317 3.870536 2.129939 3.639792 4.941124 40 H 5.146289 5.084518 3.426270 5.612978 6.464290 41 H 5.626457 5.709689 3.426319 5.387840 7.025088 42 H 5.084486 2.870895 3.915541 6.385470 5.613506 43 H 4.945539 5.449207 7.188814 5.796473 3.496613 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353316 6.867820 8.598595 6.913334 4.857717 46 H 4.563708 5.238360 6.214079 4.601215 3.711199 47 H 8.297507 8.728283 10.419839 8.653583 6.871322 48 H 7.042615 7.535577 8.578715 6.964293 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638458 6.812398 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147096 2.424535 0.000000 21 C 3.738763 4.286973 6.822372 4.496001 4.968155 22 C 6.654561 7.289052 1.372883 8.007189 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913186 7.792713 1.469597 9.263343 9.160908 25 C 4.872962 4.317716 7.249474 5.538847 5.043202 26 C 9.123290 9.148827 2.509597 10.488291 10.514156 27 C 8.115597 7.575801 2.480454 9.415109 8.945835 28 C 10.319248 10.143259 3.778283 11.676389 11.521167 29 C 9.436332 8.743972 3.759877 10.718593 10.103333 30 C 10.464979 9.967253 4.270428 11.786435 11.340186 31 C 11.810359 11.184779 5.698907 13.117169 12.547715 32 H 2.737012 3.852667 4.305993 3.966689 4.819039 33 H 4.135342 4.487781 3.623205 5.466239 5.743389 34 H 2.891722 4.125678 4.780382 4.168581 5.119715 35 H 4.551935 3.838223 4.086941 5.570434 4.988473 36 H 3.353752 2.998930 5.341289 4.134727 3.840109 37 H 4.532381 4.627627 4.294398 5.493426 5.571664 38 H 4.015975 2.897299 4.925028 5.070322 4.216759 39 H 3.351530 1.084177 6.603576 3.866747 2.148513 40 H 2.152476 3.866010 8.649045 1.083426 3.410674 41 H 3.841999 2.165488 8.915739 3.400197 1.084112 42 H 3.668802 4.780938 7.095474 4.354117 5.341686 43 H 7.573024 8.328274 2.219346 8.915056 9.581339 44 H 5.759223 4.866045 7.954515 6.319970 5.496433 45 H 9.244669 9.539162 2.743430 10.612905 10.879280 46 H 7.354770 6.618021 2.667357 8.608598 7.975704 47 H 11.249558 11.172439 4.654134 12.615838 12.549387 48 H 9.777727 8.828073 4.627650 11.004653 10.153469 21 22 23 24 25 21 C 0.000000 22 C 6.868035 0.000000 23 C 5.037202 8.844629 0.000000 24 C 7.818852 2.537353 9.797081 0.000000 25 C 2.088739 7.657315 5.589388 7.946430 0.000000 26 C 8.862912 3.025482 11.097316 1.402697 9.064198 27 C 7.984669 3.773955 9.757050 1.402233 7.758640 28 C 9.902586 4.408293 12.201453 2.424119 9.890988 29 C 9.122021 4.955587 10.990921 2.424830 8.704934 30 C 10.024457 5.215435 12.158398 2.801036 9.731415 31 C 11.251956 6.620272 13.428516 4.229535 10.809392 32 H 4.930828 4.211478 4.838603 5.685552 6.023372 33 H 3.202862 3.816511 6.126076 4.650491 3.870171 34 H 2.644789 4.594464 5.109625 6.045795 4.134127 35 H 6.391994 4.863343 5.725949 4.887799 6.513149 36 H 6.129257 5.779494 4.314451 6.389371 6.559635 37 H 6.991322 4.636314 5.930457 5.351467 7.578925 38 H 3.677037 5.657208 5.118488 5.617433 3.140622 39 H 4.676570 7.271164 3.372597 7.414524 4.264843 40 H 5.005814 8.508701 2.162030 9.979212 6.286144 41 H 5.754885 9.427751 2.144408 9.833109 5.510601 42 H 1.081211 6.934977 5.133615 8.207291 3.148501 43 H 7.603478 1.080668 9.816027 2.946979 8.462069 44 H 3.134424 8.477103 6.176307 8.510951 1.081432 45 H 9.013415 2.728763 11.340491 2.164409 9.441380 46 H 7.380002 4.038003 8.852419 2.146097 7.047817 47 H 10.755437 5.068600 13.191468 3.407417 10.804095 48 H 9.450285 5.897569 11.144761 3.408387 8.807464 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137919 8.072448 7.516550 8.388428 33 H 5.725488 4.966963 6.828955 6.204655 7.040081 34 H 7.068867 6.511068 8.290243 7.818736 8.626433 35 H 6.226430 4.672833 7.165462 5.859229 7.012564 36 H 7.684415 6.353353 8.742054 7.592883 8.706718 37 H 6.512778 5.538062 7.608134 6.788554 7.732891 38 H 6.938068 5.278509 7.794403 6.355105 7.544659 39 H 8.800234 7.018375 9.686726 8.094077 9.376974 40 H 11.145370 10.239272 12.382380 11.570180 12.582154 41 H 11.211817 9.487226 12.145813 10.566723 11.856800 42 H 9.183050 8.533679 10.303050 9.726924 10.555319 43 H 2.918083 4.319908 4.253430 5.319745 5.296388 44 H 9.627871 8.173451 10.343139 8.998718 10.058124 45 H 1.084952 3.403793 2.130363 3.873715 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357859 3.258347 0.000000 34 H 9.988463 2.601626 1.779663 0.000000 35 H 8.253825 3.058795 4.256960 4.739252 0.000000 36 H 9.985158 2.498109 4.714011 4.523976 1.776346 37 H 9.041053 2.475311 4.855033 4.871368 1.774353 38 H 8.712680 4.031751 2.592359 3.460473 3.481578 39 H 10.525766 4.311673 4.524649 4.584619 3.532030 40 H 13.939628 4.492690 6.144237 4.648625 6.441883 41 H 13.001255 5.798412 6.596813 6.120344 5.549369 42 H 11.829046 4.890925 3.587054 2.544329 6.824870 43 H 6.630530 5.144574 4.654983 5.374494 5.920458 44 H 11.039452 6.955054 4.764171 5.186305 7.108648 45 H 4.580027 6.837093 5.912191 7.075665 6.696528 46 H 4.596277 5.570193 4.496207 6.015842 3.807046 47 H 2.674027 8.950328 7.709010 9.123465 8.187728 48 H 2.674470 8.045957 6.706645 8.351577 6.071868 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980838 4.814773 0.000000 39 H 3.154003 4.697134 2.411793 0.000000 40 H 4.939468 6.139857 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298834 42 H 6.393134 7.164723 4.507249 5.345647 4.643441 43 H 6.815848 5.598354 6.650651 8.331599 9.348614 44 H 7.243030 8.325244 3.664404 4.647510 7.102010 45 H 7.999402 6.733050 7.454290 9.302722 11.181016 46 H 5.516840 4.917006 4.383097 6.004449 9.485086 47 H 9.730310 8.526126 8.819257 10.742557 13.283880 48 H 7.835134 7.195748 6.452888 8.072281 11.914034 41 42 43 44 45 41 H 0.000000 42 H 6.217982 0.000000 43 H 10.472936 7.598087 0.000000 44 H 5.773461 4.165658 9.284038 0.000000 45 H 11.648919 9.210983 2.254674 10.087536 0.000000 46 H 8.470182 7.992486 4.791078 7.437638 4.296216 47 H 13.195937 11.108613 4.702316 11.263219 2.453245 48 H 10.512158 10.144051 6.341852 8.983137 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501070116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002811 -0.000001966 2 9 0.000000445 -0.000002141 -0.000000316 3 9 -0.000000254 0.000001397 0.000000443 4 8 -0.000000301 0.000001414 0.000000653 5 7 0.000000132 -0.000000938 0.000002869 6 7 0.000000079 -0.000000203 -0.000001424 7 7 -0.000000157 0.000000388 0.000003775 8 7 0.000000099 -0.000000893 0.000005245 9 7 -0.000000388 0.000002167 -0.000000807 10 6 -0.000000051 0.000000146 0.000000216 11 6 0.000000143 -0.000000415 -0.000001528 12 6 0.000000215 -0.000001207 0.000001354 13 6 -0.000000072 0.000000406 0.000000317 14 6 -0.000000140 0.000001025 -0.000002586 15 6 0.000000196 -0.000001094 -0.000001621 16 6 0.000000137 -0.000000661 -0.000000135 17 6 -0.000000391 0.000001886 0.000000620 18 6 0.000000342 -0.000001126 -0.000001556 19 6 0.000000074 -0.000000397 0.000000023 20 6 -0.000000434 0.000002237 0.000000674 21 6 0.000000210 -0.000001760 0.000003764 22 6 0.000000584 -0.000002702 -0.000001977 23 6 -0.000000283 0.000001049 0.000000411 24 6 0.000000132 -0.000000446 -0.000001471 25 6 -0.000000260 0.000000219 0.000004848 26 6 0.000000276 -0.000001301 -0.000001758 27 6 -0.000000178 0.000001073 -0.000000928 28 6 0.000000199 -0.000000609 -0.000001643 29 6 -0.000000299 0.000001764 -0.000000783 30 6 -0.000000145 0.000000898 -0.000001097 31 6 -0.000000357 0.000001590 -0.000000885 32 1 0.000000288 -0.000001248 -0.000001845 33 1 0.000000235 -0.000001393 0.000001358 34 1 0.000000441 -0.000002306 0.000000963 35 1 -0.000000315 0.000001912 -0.000002271 36 1 -0.000000221 0.000001471 -0.000002557 37 1 -0.000000019 0.000000657 -0.000003789 38 1 -0.000000347 0.000001402 0.000001758 39 1 -0.000000577 0.000002778 0.000000827 40 1 0.000000268 -0.000001293 -0.000000203 41 1 -0.000000701 0.000003376 0.000000943 42 1 0.000000443 -0.000002780 0.000003489 43 1 0.000000765 -0.000003605 -0.000002148 44 1 -0.000000397 0.000001176 0.000005859 45 1 0.000000546 -0.000002486 -0.000002103 46 1 -0.000000332 0.000001728 -0.000000762 47 1 0.000000301 -0.000001288 -0.000001811 48 1 -0.000000565 0.000002941 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000027 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 21 22 109 DE= 1.50D-11 DEPred=-8.60D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00202 0.00311 0.00359 0.00512 Eigenvalues --- 0.00568 0.00989 0.01234 0.01506 0.01557 Eigenvalues --- 0.01821 0.01937 0.01971 0.02077 0.02084 Eigenvalues --- 0.02137 0.02150 0.02171 0.02177 0.02195 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02253 Eigenvalues --- 0.02263 0.02274 0.02277 0.02309 0.02484 Eigenvalues --- 0.02522 0.02609 0.02942 0.03893 0.04352 Eigenvalues --- 0.04879 0.04976 0.05518 0.05618 0.05692 Eigenvalues --- 0.05860 0.05972 0.06599 0.06752 0.07017 Eigenvalues --- 0.07259 0.08269 0.08559 0.09448 0.12339 Eigenvalues --- 0.14556 0.15095 0.15773 0.15954 0.15982 Eigenvalues --- 0.16003 0.16005 0.16012 0.16015 0.16018 Eigenvalues --- 0.16062 0.16087 0.16191 0.17048 0.17481 Eigenvalues --- 0.17960 0.18928 0.20433 0.22009 0.22241 Eigenvalues --- 0.22751 0.22884 0.23406 0.23952 0.24169 Eigenvalues --- 0.24271 0.24666 0.24864 0.25008 0.25025 Eigenvalues --- 0.25217 0.25816 0.25978 0.26728 0.27583 Eigenvalues --- 0.28361 0.28840 0.29593 0.30264 0.31093 Eigenvalues --- 0.32908 0.33053 0.33703 0.34455 0.34512 Eigenvalues --- 0.34565 0.34645 0.34830 0.35101 0.35376 Eigenvalues --- 0.35404 0.35444 0.35481 0.35488 0.35562 Eigenvalues --- 0.35603 0.35671 0.35738 0.36061 0.36087 Eigenvalues --- 0.36327 0.41264 0.42375 0.42459 0.42848 Eigenvalues --- 0.42969 0.44230 0.45136 0.45701 0.46462 Eigenvalues --- 0.46769 0.47225 0.47599 0.47720 0.47967 Eigenvalues --- 0.48972 0.49354 0.49609 0.50368 0.53096 Eigenvalues --- 0.53500 0.54360 0.56364 0.57561 0.61862 Eigenvalues --- 0.64323 0.66981 1.26256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.65498647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43845 0.56155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 -0.00000 0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 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0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 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 0.000022 0.000004 NO Predicted change in Energy=-1.011089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702358 2.570464 2 9 0 -3.564994 -1.114164 1.737631 3 9 0 -6.999103 -1.095554 -1.435133 4 8 0 -0.862146 0.280401 -1.255505 5 7 0 -2.126938 2.034444 0.725070 6 7 0 1.548477 -1.023544 0.234883 7 7 0 -1.823584 2.734428 -0.388049 8 7 0 -3.505486 3.733560 0.729319 9 7 0 8.645246 0.941900 -1.674415 10 6 0 -1.552604 -0.212123 -0.136559 11 6 0 -0.885707 -1.564385 0.263639 12 6 0 -1.427503 0.802196 1.023164 13 6 0 -3.028602 -0.454412 -0.474304 14 6 0 -0.803196 -2.516054 -0.930991 15 6 0 0.477799 -1.384756 0.873807 16 6 0 -3.962325 -0.889766 0.466354 17 6 0 -3.505772 -0.248701 -1.770252 18 6 0 2.649113 -0.969168 1.059424 19 6 0 -5.297605 -1.112374 0.175633 20 6 0 -4.837418 -0.458852 -2.113364 21 6 0 -3.131496 2.640545 1.374632 22 6 0 2.401408 -1.305556 2.367206 23 6 0 -5.712471 -0.887608 -1.128187 24 6 0 3.944249 -0.567407 0.492923 25 6 0 -2.680126 3.741449 -0.342082 26 6 0 5.121809 -0.587510 1.254834 27 6 0 4.012588 -0.151036 -0.844321 28 6 0 6.331135 -0.200182 0.703341 29 6 0 5.217095 0.237940 -1.407362 30 6 0 6.385643 0.216283 -0.634566 31 6 0 7.631330 0.616235 -1.208072 32 1 0 -1.529128 -2.009813 1.028750 33 1 0 -0.369359 1.031717 1.173151 34 1 0 -1.842799 0.403441 1.948680 35 1 0 -0.146165 -2.103357 -1.697949 36 1 0 -1.793764 -2.677188 -1.363973 37 1 0 -0.405032 -3.482880 -0.612484 38 1 0 -1.058664 1.234917 -1.317611 39 1 0 -2.798060 0.078632 -2.523536 40 1 0 -5.985817 -1.448909 0.941740 41 1 0 -5.195629 -0.296159 -3.123569 42 1 0 -3.545585 2.261310 2.298606 43 1 0 3.084231 -1.338196 3.204183 44 1 0 -2.700284 4.504339 -1.108298 45 1 0 5.100813 -0.914034 2.289272 46 1 0 3.102718 -0.136450 -1.433690 47 1 0 7.236259 -0.220315 1.300817 48 1 0 5.259441 0.559891 -2.442477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743883 4.675455 0.000000 4 O 4.600773 4.267208 6.291880 0.000000 5 N 5.063958 3.606524 6.180724 2.932413 0.000000 6 N 2.560063 5.330483 8.709492 3.119716 4.806271 7 N 5.921079 4.728921 6.523124 2.774725 1.349457 8 N 7.144566 4.951835 6.341179 4.780281 2.188015 9 N 9.346242 12.843653 15.778280 9.539579 11.090136 10 C 3.853433 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362330 2.389893 3.834728 12 C 3.661520 2.958338 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915799 4.088321 6.376617 2.815838 5.020146 15 C 1.747397 4.142896 7.830638 3.016980 4.300895 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252689 9.966286 4.387397 5.651914 19 C 6.530854 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649724 21 C 5.945904 3.797043 6.067256 4.199745 1.341055 22 C 1.710911 6.002579 10.142558 5.127385 5.861580 23 C 7.490145 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631316 11.124445 5.184323 6.609299 25 C 7.062649 5.355855 6.576087 4.014755 2.087750 26 C 4.699993 8.716135 12.426203 6.546967 7.726553 27 C 4.971360 8.063117 11.067905 4.911033 6.703215 28 C 6.074220 9.991921 13.530336 7.470697 8.748315 29 C 6.288586 9.425723 12.288794 6.081285 7.855540 30 C 6.761532 10.315647 13.472684 7.274621 8.810127 31 C 8.186046 11.705944 14.731984 8.500245 10.048490 32 H 2.768400 2.334406 6.068543 3.302691 4.099465 33 H 3.267986 3.890440 7.435181 2.589533 2.072515 34 H 3.397288 2.305129 6.347018 3.353151 2.058671 35 H 4.379790 4.946727 6.931630 2.527981 5.188052 36 H 4.785272 3.898750 5.440788 3.102743 5.164744 37 H 3.825521 4.595565 7.061009 3.845089 5.932526 38 H 5.197552 4.597214 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323010 3.850849 40 H 6.934183 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446155 42 H 5.850917 3.421827 6.093942 4.874070 2.130738 43 H 2.446362 6.812720 11.102060 6.171106 6.684084 44 H 7.997382 6.357249 7.067211 4.608913 3.128953 45 H 4.430974 8.685654 12.661442 7.039105 7.961196 46 H 4.901271 7.447925 10.147249 3.990696 6.059895 47 H 6.773856 10.846974 14.522292 8.507035 9.648050 48 H 7.112381 9.906887 12.410767 6.241862 8.171062 6 7 8 9 10 6 N 0.000000 7 N 5.087356 0.000000 8 N 6.958236 2.252903 0.000000 9 N 7.607399 10.698799 12.696913 0.000000 10 C 3.226930 2.969653 4.486860 10.377519 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579269 2.425268 3.605171 10.428649 1.545785 13 C 4.666530 3.410016 4.383519 11.818150 1.533410 14 C 3.019473 5.376202 7.008330 10.088765 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517283 4.294066 4.653278 12.918542 2.574774 17 C 5.492393 3.693143 4.701730 12.209584 2.546597 18 C 1.376308 5.984716 7.752658 6.861463 4.433725 19 C 6.846915 5.213871 5.196281 14.214282 3.864318 20 C 6.827356 4.717727 5.237481 13.562338 3.841697 21 C 6.052002 2.196928 1.323246 12.283067 3.593650 22 C 2.313833 6.462465 7.935160 7.769895 4.806105 23 C 7.389033 5.365669 5.447597 14.484113 4.329446 24 C 2.452421 6.704187 8.605391 5.392099 5.544174 25 C 6.396807 1.322826 1.352472 11.742088 4.116343 26 C 3.741541 7.872282 9.663231 4.830549 6.828226 27 C 2.828038 6.526484 8.607431 4.831675 5.610350 28 C 4.875571 8.735131 10.594060 3.509015 7.928361 29 C 4.212727 7.539404 9.636814 3.509858 6.902631 30 C 5.068657 8.590298 10.586116 2.591064 7.965381 31 C 6.463134 9.723918 11.726034 1.162565 9.283263 32 H 3.327853 4.960025 6.081282 10.933325 2.142472 33 H 2.963535 2.729714 4.163200 9.454089 2.159292 34 H 4.058835 3.300632 3.916767 11.109269 2.193480 35 H 2.788127 5.285238 7.158650 9.303927 2.827150 36 H 4.057272 5.498992 6.957698 11.052923 2.764282 37 H 3.253085 6.381033 7.968078 10.129852 3.498754 38 H 3.782601 1.922946 4.052169 9.714888 1.932041 39 H 5.264604 3.544455 4.943684 11.507193 2.708017 40 H 7.579325 6.049201 5.749361 15.054177 4.727129 41 H 7.569099 5.295113 5.825802 13.971495 4.711786 42 H 6.403022 3.226026 2.152159 12.889612 4.002484 43 H 3.357720 7.319634 8.675945 7.741088 5.824846 44 H 7.100254 2.102367 2.149252 11.905147 4.950400 45 H 4.105070 8.272037 9.904644 5.631901 7.116551 46 H 2.446781 5.796875 7.957635 5.651584 4.833249 47 H 5.842282 9.677992 11.460577 3.491130 8.905629 48 H 4.842187 7.688857 9.846645 3.492782 7.233064 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904348 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818047 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444979 5.903705 4.274699 2.218507 19 C 4.435866 4.400179 2.450247 4.836802 5.823825 20 C 4.742190 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606648 6.109615 5.429631 22 C 3.911152 4.572704 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937105 5.568904 7.040522 5.325692 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699137 8.332876 6.603241 4.727326 27 C 5.217128 5.830159 7.057429 5.365874 4.119316 28 C 7.357798 7.829656 9.436956 7.676782 5.974430 29 C 6.579119 7.097642 8.327152 6.637417 5.504343 30 C 7.539899 8.008533 9.439466 7.696293 6.304057 31 C 8.914088 9.331423 10.738662 9.001625 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578105 34 H 2.761834 1.089980 2.830704 4.230453 3.120605 35 H 2.164542 4.181928 3.539035 1.090978 2.742198 36 H 2.170719 4.235409 2.693895 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779487 3.745092 39 H 3.758317 3.870536 2.129939 3.639791 4.941123 40 H 5.146288 5.084519 3.426270 5.612975 6.464291 41 H 5.626456 5.709689 3.426319 5.387838 7.025087 42 H 5.084485 2.870895 3.915539 6.385468 5.613508 43 H 4.945540 5.449207 7.188815 5.796473 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353312 6.867852 8.598604 6.913313 4.857714 46 H 4.563711 5.238329 6.214065 4.601238 3.711201 47 H 8.297505 8.728310 10.419847 8.653567 6.871320 48 H 7.042617 7.535556 8.578705 6.964309 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638459 6.812397 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738762 4.286972 6.822377 4.496001 4.968154 22 C 6.654563 7.289052 1.372883 8.007192 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792711 1.469597 9.263344 9.160905 25 C 4.872962 4.317715 7.249477 5.538847 5.043202 26 C 9.123297 9.148830 2.509596 10.488296 10.514157 27 C 8.115592 7.575792 2.480454 9.415104 8.945827 28 C 10.319253 10.143261 3.778282 11.676393 11.521167 29 C 9.436327 8.743964 3.759877 10.718588 10.103325 30 C 10.464979 9.967250 4.270427 11.786434 11.340182 31 C 11.810359 11.184776 5.698907 13.117169 12.547711 32 H 2.737013 3.852668 4.305993 3.966690 4.819040 33 H 4.135342 4.487780 3.623210 5.466239 5.743389 34 H 2.891723 4.125678 4.780388 4.168581 5.119715 35 H 4.551932 3.838220 4.086940 5.570431 4.988468 36 H 3.353749 2.998930 5.341287 4.134723 3.840108 37 H 4.532380 4.627627 4.294394 5.493424 5.571663 38 H 4.015975 2.897299 4.925028 5.070322 4.216758 39 H 3.351529 1.084177 6.603573 3.866747 2.148513 40 H 2.152477 3.866009 8.649047 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668801 4.780936 7.095481 4.354116 5.341685 43 H 7.573027 8.328273 2.219346 8.915060 9.581339 44 H 5.759223 4.866044 7.954518 6.319970 5.496432 45 H 9.244679 9.539167 2.743429 10.612913 10.879284 46 H 7.354759 6.618007 2.667357 8.608588 7.975692 47 H 11.249567 11.172443 4.654134 12.615845 12.549390 48 H 9.777718 8.828061 4.627650 11.004644 10.153458 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037202 8.844631 0.000000 24 C 7.818858 2.537353 9.797080 0.000000 25 C 2.088739 7.657316 5.589388 7.946434 0.000000 26 C 8.862942 3.025482 11.097318 1.402697 9.064227 27 C 7.984650 3.773954 9.757044 1.402233 7.758616 28 C 9.902613 4.408293 12.201455 2.424119 9.891015 29 C 9.122005 4.955586 10.990915 2.424830 8.704912 30 C 10.024463 5.215434 12.158396 2.801036 9.731419 31 C 11.251961 6.620271 13.428514 4.229534 10.809396 32 H 4.930827 4.211479 4.838604 5.685552 6.023371 33 H 3.202862 3.816512 6.126076 4.650497 3.870171 34 H 2.644789 4.594467 5.109626 6.045801 4.134127 35 H 6.391993 4.863343 5.725945 4.887796 6.513148 36 H 6.129256 5.779493 4.314448 6.389369 6.559635 37 H 6.991322 4.636313 5.930455 5.351462 7.578925 38 H 3.677036 5.657206 5.118487 5.617432 3.140621 39 H 4.676568 7.271162 3.372597 7.414521 4.264842 40 H 5.005814 8.508704 2.162030 9.979213 6.286144 41 H 5.754884 9.427750 2.144408 9.833106 5.510600 42 H 1.081211 6.934982 5.133614 8.207299 3.148502 43 H 7.603480 1.080668 9.816029 2.946978 8.462068 44 H 3.134424 8.477103 6.176307 8.510954 1.081432 45 H 9.013464 2.728764 11.340496 2.164408 9.441428 46 H 7.379960 4.038001 8.852409 2.146097 7.047765 47 H 10.755479 5.068601 13.191473 3.407417 10.804137 48 H 9.450253 5.897567 11.144751 3.408387 8.807423 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072446 7.516552 8.388427 33 H 5.725513 4.966947 6.828976 6.204643 7.040087 34 H 7.068888 6.511057 8.290261 7.818728 8.626439 35 H 6.226417 4.672844 7.165451 5.859238 7.012562 36 H 7.684404 6.353363 8.742044 7.592891 8.706716 37 H 6.512757 5.538077 7.608116 6.788566 7.732887 38 H 6.938081 5.278492 7.794414 6.355090 7.544659 39 H 8.800236 7.018365 9.686727 8.094067 9.376969 40 H 11.145376 10.239268 12.382385 11.570176 12.582155 41 H 11.211817 9.487218 12.145812 10.566714 11.856795 42 H 9.183080 8.533663 10.303078 9.726910 10.555327 43 H 2.918084 4.319905 4.253430 5.319742 5.296387 44 H 9.627900 8.173424 10.343166 8.998694 10.058127 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357864 3.258346 0.000000 34 H 9.988468 2.601625 1.779663 0.000000 35 H 8.253823 3.058795 4.256962 4.739252 0.000000 36 H 9.985157 2.498109 4.714012 4.523975 1.776346 37 H 9.041050 2.475312 4.855033 4.871368 1.774353 38 H 8.712679 4.031751 2.592359 3.460473 3.481578 39 H 10.525761 4.311674 4.524649 4.584619 3.532028 40 H 13.939628 4.492690 6.144237 4.648626 6.441879 41 H 13.001250 5.798413 6.596813 6.120344 5.549364 42 H 11.829054 4.890923 3.587055 2.544328 6.824869 43 H 6.630528 5.144575 4.654982 5.374497 5.920459 44 H 11.039455 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837088 5.912230 7.075698 6.696507 46 H 4.596278 5.570197 4.496171 6.015817 3.807073 47 H 2.674027 8.950326 7.709041 9.123491 8.187712 48 H 2.674470 8.045960 6.706622 8.351560 6.071885 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980840 4.814774 0.000000 39 H 3.154004 4.697135 2.411793 0.000000 40 H 4.939463 6.139855 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393132 7.164722 4.507248 5.345646 4.643441 43 H 6.815848 5.598354 6.650647 8.331597 9.348619 44 H 7.243030 8.325244 3.664403 4.647509 7.102010 45 H 7.999382 6.733015 7.454312 9.302726 11.181025 46 H 5.516861 4.917040 4.383061 6.004432 9.485077 47 H 9.730295 8.526099 8.819275 10.742560 13.283888 48 H 7.835149 7.195771 6.452863 8.072268 11.914027 41 42 43 44 45 41 H 0.000000 42 H 6.217980 0.000000 43 H 10.472935 7.598090 0.000000 44 H 5.773461 4.165658 9.284036 0.000000 45 H 11.648921 9.211032 2.254680 10.087585 0.000000 46 H 8.470170 7.992448 4.791075 7.437583 4.296215 47 H 13.195938 11.108655 4.702318 11.263262 2.453246 48 H 10.512146 10.144022 6.341848 8.983091 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501614546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2846 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2256 2098. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002963 -0.000001978 2 9 0.000000433 -0.000002127 -0.000000369 3 9 -0.000000256 0.000001394 0.000000447 4 8 -0.000000274 0.000001351 0.000000613 5 7 0.000000118 -0.000001017 0.000002995 6 7 0.000000014 -0.000000269 -0.000001372 7 7 -0.000000115 0.000000458 0.000003460 8 7 0.000000137 -0.000001081 0.000005127 9 7 -0.000000377 0.000002178 -0.000000806 10 6 0.000000026 0.000000082 0.000000165 11 6 0.000000136 -0.000000388 -0.000001465 12 6 0.000000247 -0.000001317 0.000001335 13 6 -0.000000045 0.000000446 0.000000301 14 6 -0.000000120 0.000001021 -0.000002592 15 6 0.000000357 -0.000000947 -0.000001673 16 6 0.000000099 -0.000000712 0.000000079 17 6 -0.000000466 0.000001892 0.000000508 18 6 0.000000182 -0.000001158 -0.000001706 19 6 0.000000062 -0.000000396 0.000000015 20 6 -0.000000465 0.000002231 0.000000698 21 6 0.000000063 -0.000001488 0.000003824 22 6 0.000000595 -0.000002643 -0.000001892 23 6 -0.000000233 0.000001087 0.000000348 24 6 0.000000154 -0.000000460 -0.000001417 25 6 -0.000000281 0.000000306 0.000005103 26 6 0.000000386 -0.000001272 -0.000001711 27 6 -0.000000168 0.000001083 -0.000001064 28 6 0.000000182 -0.000000568 -0.000001699 29 6 -0.000000176 0.000001746 -0.000000757 30 6 -0.000000081 0.000000929 -0.000001144 31 6 -0.000000539 0.000001525 -0.000000814 32 1 0.000000282 -0.000001246 -0.000001845 33 1 0.000000255 -0.000001367 0.000001361 34 1 0.000000411 -0.000002318 0.000001003 35 1 -0.000000319 0.000001910 -0.000002268 36 1 -0.000000229 0.000001476 -0.000002552 37 1 -0.000000030 0.000000673 -0.000003788 38 1 -0.000000361 0.000001464 0.000001768 39 1 -0.000000561 0.000002776 0.000000830 40 1 0.000000268 -0.000001296 -0.000000190 41 1 -0.000000690 0.000003377 0.000000956 42 1 0.000000471 -0.000002787 0.000003483 43 1 0.000000790 -0.000003587 -0.000002108 44 1 -0.000000379 0.000001124 0.000005874 45 1 0.000000537 -0.000002459 -0.000002095 46 1 -0.000000331 0.000001694 -0.000000760 47 1 0.000000271 -0.000001264 -0.000001792 48 1 -0.000000589 0.000002907 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000039 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 21 22 110 DE= 9.09D-12 DEPred=-1.01D-11 R=-9.00D-01 Trust test=-9.00D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00083 0.00152 0.00312 0.00364 0.00515 Eigenvalues --- 0.00571 0.00985 0.01235 0.01512 0.01552 Eigenvalues --- 0.01821 0.01932 0.01979 0.02076 0.02083 Eigenvalues --- 0.02137 0.02151 0.02174 0.02178 0.02195 Eigenvalues --- 0.02200 0.02209 0.02212 0.02240 0.02251 Eigenvalues --- 0.02260 0.02271 0.02277 0.02308 0.02483 Eigenvalues --- 0.02522 0.02615 0.02943 0.03892 0.04325 Eigenvalues --- 0.04866 0.04974 0.05521 0.05619 0.05696 Eigenvalues --- 0.05867 0.05959 0.06611 0.06762 0.07036 Eigenvalues --- 0.07301 0.08202 0.08584 0.09439 0.12342 Eigenvalues --- 0.14718 0.15150 0.15700 0.15955 0.15981 Eigenvalues --- 0.16003 0.16004 0.16012 0.16015 0.16022 Eigenvalues --- 0.16059 0.16094 0.16186 0.17023 0.17492 Eigenvalues --- 0.17913 0.18901 0.20585 0.22042 0.22303 Eigenvalues --- 0.22757 0.23015 0.23421 0.23902 0.24272 Eigenvalues --- 0.24326 0.24657 0.24902 0.25008 0.25042 Eigenvalues --- 0.25208 0.25815 0.25992 0.26734 0.27688 Eigenvalues --- 0.28355 0.28933 0.29584 0.30337 0.30983 Eigenvalues --- 0.32867 0.33077 0.34066 0.34461 0.34530 Eigenvalues --- 0.34562 0.34612 0.34825 0.35091 0.35321 Eigenvalues --- 0.35404 0.35426 0.35480 0.35491 0.35565 Eigenvalues --- 0.35592 0.35669 0.35760 0.36018 0.36072 Eigenvalues --- 0.36396 0.41347 0.42449 0.42644 0.42859 Eigenvalues --- 0.42952 0.44349 0.45122 0.45691 0.46483 Eigenvalues --- 0.46767 0.47295 0.47602 0.47720 0.47932 Eigenvalues --- 0.48956 0.49360 0.50083 0.50494 0.53113 Eigenvalues --- 0.53483 0.54567 0.56321 0.57560 0.62019 Eigenvalues --- 0.64076 0.66902 1.26220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.30242510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36615 0.63385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 -0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 -0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 -0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 0.00000 -0.00000 1.90127 A20 1.87325 0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 -0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 -0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 -0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 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2.07317 -0.00000 -0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 -0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 -0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 -0.00000 0.00000 -0.00000 2.09255 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 A85 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 0.00000 0.00662 D2 3.12364 0.00000 0.00000 -0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 0.00000 0.00000 3.13423 D5 -2.80787 0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 0.00000 0.00000 -0.72786 D7 1.39388 -0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 0.00000 0.00000 -0.00000 -0.00000 3.10425 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00000 -0.00000 -0.98690 D11 1.09877 -0.00000 0.00000 -0.00000 -0.00000 1.09876 D12 -3.12427 -0.00000 0.00000 -0.00000 -0.00000 -3.12427 D13 2.10793 -0.00000 0.00000 -0.00001 -0.00001 2.10793 D14 -2.08959 0.00000 0.00000 -0.00001 -0.00000 -2.08959 D15 -0.02944 -0.00000 0.00000 -0.00001 -0.00001 -0.02944 D16 -0.00569 0.00000 0.00000 -0.00000 -0.00000 -0.00569 D17 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D18 -3.10441 -0.00000 -0.00000 0.00000 0.00000 -3.10441 D19 0.04457 -0.00000 -0.00000 0.00000 0.00000 0.04457 D20 -0.00693 -0.00000 -0.00000 0.00000 -0.00000 -0.00693 D21 -3.12261 -0.00000 -0.00000 0.00000 -0.00000 -3.12261 D22 0.00356 -0.00000 0.00000 -0.00000 0.00000 0.00356 D23 -3.13490 0.00000 -0.00000 -0.00000 -0.00000 -3.13490 D24 0.00492 -0.00000 -0.00000 0.00000 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0.00000 -3.06381 D43 1.13490 -0.00000 -0.00000 0.00000 0.00000 1.13490 D44 -0.96607 -0.00000 -0.00000 -0.00000 -0.00000 -0.96607 D45 -0.95781 0.00000 -0.00000 0.00000 0.00000 -0.95781 D46 -3.04228 0.00000 -0.00000 0.00000 0.00000 -3.04228 D47 1.13994 0.00000 -0.00000 0.00000 0.00000 1.13994 D48 -3.09302 0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 -0.00000 -0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 -0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 -0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98314 0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 -0.00000 0.00000 -0.00000 -0.00000 1.12620 D55 -0.97610 -0.00000 0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 -0.00000 0.00000 -0.00000 -0.00000 -3.06537 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02295 D60 -3.11750 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.110669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702335 2.570468 2 9 0 -3.564998 -1.114178 1.737624 3 9 0 -6.999096 -1.095561 -1.435152 4 8 0 -0.862145 0.280416 -1.255494 5 7 0 -2.126952 2.034443 0.725085 6 7 0 1.548481 -1.023541 0.234882 7 7 0 -1.823595 2.734437 -0.388027 8 7 0 -3.505511 3.733551 0.729334 9 7 0 8.645257 0.941861 -1.674430 10 6 0 -1.552605 -0.212116 -0.136554 11 6 0 -0.885703 -1.564378 0.263640 12 6 0 -1.427513 0.802197 1.023175 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803190 -2.516042 -0.930994 15 6 0 0.477802 -1.384746 0.873808 16 6 0 -3.962325 -0.889773 0.466347 17 6 0 -3.505767 -0.248691 -1.770253 18 6 0 2.649116 -0.969159 1.059424 19 6 0 -5.297604 -1.112384 0.175620 20 6 0 -4.837411 -0.458846 -2.113371 21 6 0 -3.131520 2.640535 1.374643 22 6 0 2.401409 -1.305536 2.367208 23 6 0 -5.712466 -0.887612 -1.128200 24 6 0 3.944254 -0.567406 0.492920 25 6 0 -2.680143 3.741452 -0.342060 26 6 0 5.121810 -0.587486 1.254838 27 6 0 4.012599 -0.151069 -0.844335 28 6 0 6.331137 -0.200168 0.703342 29 6 0 5.217107 0.237897 -1.407378 30 6 0 6.385651 0.216263 -0.634575 31 6 0 7.631341 0.616205 -1.208085 32 1 0 -1.529123 -2.009811 1.028749 33 1 0 -0.369371 1.031723 1.173167 34 1 0 -1.842811 0.403436 1.948687 35 1 0 -0.146162 -2.103339 -1.697952 36 1 0 -1.793758 -2.677179 -1.363976 37 1 0 -0.405021 -3.482867 -0.612492 38 1 0 -1.058666 1.234932 -1.317595 39 1 0 -2.798055 0.078650 -2.523532 40 1 0 -5.985817 -1.448928 0.941723 41 1 0 -5.195620 -0.296147 -3.123576 42 1 0 -3.545613 2.261291 2.298612 43 1 0 3.084232 -1.338172 3.204185 44 1 0 -2.700301 4.504347 -1.108272 45 1 0 5.100810 -0.913981 2.289285 46 1 0 3.102732 -0.136500 -1.433708 47 1 0 7.236258 -0.220282 1.300823 48 1 0 5.259458 0.559822 -2.442501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600764 4.267208 6.291880 0.000000 5 N 5.063945 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709493 3.119718 4.806285 7 N 5.921064 4.728923 6.523125 2.774726 1.349457 8 N 7.144555 4.951834 6.341172 4.780280 2.188015 9 N 9.346242 12.843666 15.778280 9.539586 11.090172 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661508 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387395 5.651923 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133426 4.649722 21 C 5.945894 3.797042 6.067249 4.199743 1.341055 22 C 1.710911 6.002584 10.142560 5.127377 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982869 24 C 3.976184 7.631324 11.124446 5.184324 6.609317 25 C 7.062636 5.355856 6.576085 4.014754 2.087749 26 C 4.699993 8.716141 12.426203 6.546963 7.726558 27 C 4.971360 8.063130 11.067907 4.911045 6.703255 28 C 6.074220 9.991929 13.530336 7.470696 8.748327 29 C 6.288586 9.425737 12.288795 6.081297 7.855583 30 C 6.761532 10.315659 13.472685 7.274627 8.810157 31 C 8.186046 11.705956 14.731984 8.500252 10.048523 32 H 2.768401 2.334405 6.068547 3.302691 4.099464 33 H 3.267970 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305130 6.347017 3.353151 2.058671 35 H 4.379796 4.946722 6.931622 2.527982 5.188052 36 H 4.785276 3.898741 5.440783 3.102748 5.164744 37 H 3.825531 4.595561 7.061007 3.845090 5.932527 38 H 5.197540 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934187 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850910 3.421823 6.093931 4.874068 2.130738 43 H 2.446362 6.812726 11.102063 6.171098 6.684079 44 H 7.997367 6.357251 7.067210 4.608913 3.128953 45 H 4.430974 8.685656 12.661442 7.039095 7.961185 46 H 4.901272 7.447941 10.147252 3.990718 6.059949 47 H 6.773856 10.846980 14.522292 8.507031 9.648055 48 H 7.112382 9.906904 12.410769 6.241881 8.171118 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958250 2.252903 0.000000 9 N 7.607399 10.698833 12.696960 0.000000 10 C 3.226935 2.969655 4.486858 10.377530 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579283 2.425268 3.605171 10.428676 1.545785 13 C 4.666533 3.410018 4.383515 11.818157 1.533410 14 C 3.019467 5.376204 7.008327 10.088754 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653275 12.918550 2.574774 17 C 5.492393 3.693143 4.701723 12.209586 2.546597 18 C 1.376308 5.984721 7.752669 6.861463 4.433727 19 C 6.846918 5.213873 5.196276 14.214288 3.864318 20 C 6.827356 4.717728 5.237473 13.562338 3.841697 21 C 6.052017 2.196928 1.323246 12.283111 3.593648 22 C 2.313833 6.462458 7.935159 7.769895 4.806102 23 C 7.389034 5.365670 5.447590 14.484115 4.329446 24 C 2.452421 6.704201 8.605413 5.392099 5.544179 25 C 6.396818 1.322826 1.352472 11.742131 4.116343 26 C 3.741541 7.872282 9.663239 4.830548 6.828227 27 C 2.828037 6.526524 8.607479 4.831674 5.610363 28 C 4.875571 8.735138 10.594077 3.509015 7.928364 29 C 4.212726 7.539448 9.636867 3.509857 6.902645 30 C 5.068657 8.590326 10.586154 2.591064 7.965390 31 C 6.463134 9.723950 11.726078 1.162565 9.283272 32 H 3.327852 4.960026 6.081280 10.933324 2.142473 33 H 2.963552 2.729713 4.163201 9.454122 2.159293 34 H 4.058848 3.300632 3.916767 11.109297 2.193480 35 H 2.788123 5.285240 7.158648 9.303916 2.827149 36 H 4.057268 5.498996 6.957694 11.052913 2.764282 37 H 3.253075 6.381035 7.968076 10.129831 3.498754 38 H 3.782605 1.922947 4.052168 9.714904 1.932041 39 H 5.264603 3.544454 4.943676 11.507193 2.708017 40 H 7.579328 6.049204 5.749357 15.054184 4.727129 41 H 7.569098 5.295113 5.825792 13.971492 4.711786 42 H 6.403037 3.226026 2.152159 12.889658 4.002481 43 H 3.357720 7.319624 8.675943 7.741088 5.824843 44 H 7.100264 2.102367 2.149252 11.905189 4.950400 45 H 4.105072 8.272021 9.904634 5.631900 7.116546 46 H 2.446780 5.796933 7.957697 5.651584 4.833269 47 H 5.842282 9.677991 11.460585 3.491130 8.905629 48 H 4.842187 7.688917 9.846715 3.492781 7.233083 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568919 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166604 6.699143 8.332877 6.603242 4.727327 27 C 5.217127 5.830191 7.057438 5.365858 4.119316 28 C 7.357798 7.829667 9.436958 7.676780 5.974430 29 C 6.579118 7.097676 8.327161 6.637401 5.504343 30 C 7.539898 8.008557 9.439472 7.696284 6.304057 31 C 8.914087 9.331449 10.738668 9.001614 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639793 4.941121 40 H 5.146288 5.084518 3.426270 5.612969 6.464294 41 H 5.626457 5.709688 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915532 6.385464 5.613512 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353313 6.867845 8.598601 6.913321 4.857715 46 H 4.563709 5.238373 6.214078 4.601214 3.711200 47 H 8.297505 8.728315 10.419847 8.653568 6.871321 48 H 7.042616 7.535598 8.578717 6.964287 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738758 4.286965 6.822390 4.495996 4.968146 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913192 7.792711 1.469597 9.263348 9.160905 25 C 4.872962 4.317712 7.249484 5.538847 5.043199 26 C 9.123300 9.148827 2.509597 10.488299 10.514155 27 C 8.115601 7.575796 2.480455 9.415111 8.945830 28 C 10.319258 10.143260 3.778283 11.676397 11.521166 29 C 9.436337 8.743969 3.759877 10.718596 10.103327 30 C 10.464987 9.967252 4.270427 11.786440 11.340182 31 C 11.810367 11.184778 5.698906 13.117174 12.547711 32 H 2.737015 3.852672 4.305993 3.966693 4.819044 33 H 4.135343 4.487780 3.623221 5.466239 5.743389 34 H 2.891723 4.125677 4.780399 4.168581 5.119715 35 H 4.551926 3.838215 4.086939 5.570424 4.988462 36 H 3.353742 2.998932 5.341285 4.134716 3.840107 37 H 4.532377 4.627627 4.294389 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668794 4.780927 7.095496 4.354108 5.341674 43 H 7.573030 8.328271 2.219346 8.915063 9.581338 44 H 5.759224 4.866042 7.954523 6.319971 5.496430 45 H 9.244679 9.539163 2.743429 10.612914 10.879281 46 H 7.354771 6.618015 2.667358 8.608597 7.975696 47 H 11.249570 11.172440 4.654134 12.615848 12.549387 48 H 9.777730 8.828068 4.627650 11.004653 10.153462 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037195 8.844632 0.000000 24 C 7.818880 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589386 7.946452 0.000000 26 C 8.862952 3.025482 11.097319 1.402697 9.064230 27 C 7.984694 3.773955 9.757048 1.402233 7.758660 28 C 9.902631 4.408293 12.201455 2.424119 9.891027 29 C 9.122055 4.955586 10.990919 2.424830 8.704962 30 C 10.024499 5.215434 12.158398 2.801036 9.731452 31 C 11.252002 6.620271 13.428516 4.229534 10.809434 32 H 4.930825 4.211479 4.838607 5.685552 6.023371 33 H 3.202863 3.816508 6.126076 4.650517 3.870170 34 H 2.644789 4.594470 5.109625 6.045818 4.134127 35 H 6.391991 4.863346 5.725937 4.887792 6.513148 36 H 6.129251 5.779495 4.314443 6.389365 6.559636 37 H 6.991319 4.636316 5.930454 5.351452 7.578925 38 H 3.677035 5.657197 5.118488 5.617437 3.140621 39 H 4.676561 7.271158 3.372597 7.414519 4.264838 40 H 5.005810 8.508709 2.162030 9.979219 6.286145 41 H 5.754875 9.427748 2.144408 9.833103 5.510596 42 H 1.081211 6.934986 5.133603 8.207323 3.148501 43 H 7.603479 1.080668 9.816031 2.946978 8.462060 44 H 3.134424 8.477096 6.176307 8.510969 1.081432 45 H 9.013456 2.728763 11.340495 2.164408 9.441412 46 H 7.380018 4.038002 8.852414 2.146097 7.047827 47 H 10.755488 5.068601 13.191472 3.407417 10.804139 48 H 9.450316 5.897568 11.144756 3.408387 8.807491 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725519 4.966988 6.828989 6.204685 7.040116 34 H 7.068896 6.511089 8.290274 7.818761 8.626463 35 H 6.226420 4.672828 7.165450 5.859222 7.012553 36 H 7.684405 6.353349 8.742042 7.592877 8.706708 37 H 6.512757 5.538050 7.608111 6.788538 7.732870 38 H 6.938076 5.278514 7.794414 6.355114 7.544671 39 H 8.800231 7.018368 9.686723 8.094071 9.376969 40 H 11.145379 10.239275 12.382390 11.570184 12.582161 41 H 11.211813 9.487218 12.145808 10.566714 11.856793 42 H 9.183093 8.533707 10.303099 9.726960 10.555365 43 H 2.918083 4.319907 4.253430 5.319743 5.296387 44 H 9.627900 8.173468 10.343175 8.998745 10.058159 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357895 3.258344 0.000000 34 H 9.988495 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256966 4.739253 0.000000 36 H 9.985147 2.498108 4.714014 4.523973 1.776346 37 H 9.041030 2.475312 4.855035 4.871368 1.774353 38 H 8.712694 4.031751 2.592358 3.460473 3.481579 39 H 10.525761 4.311677 4.524648 4.584618 3.532025 40 H 13.939635 4.492692 6.144237 4.648626 6.441871 41 H 13.001247 5.798418 6.596812 6.120343 5.549358 42 H 11.829096 4.890920 3.587057 2.544329 6.824866 43 H 6.630529 5.144576 4.654977 5.374498 5.920462 44 H 11.039494 6.955053 4.764170 5.186305 7.108647 45 H 4.580027 6.837090 5.912221 7.075695 6.696517 46 H 4.596277 5.570195 4.496226 6.015857 3.807045 47 H 2.674027 8.950326 7.709047 9.123499 8.187715 48 H 2.674470 8.045957 6.706673 8.351600 6.071862 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814774 0.000000 39 H 3.154010 4.697137 2.411793 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298834 42 H 6.393124 7.164719 4.507246 5.345637 4.643432 43 H 6.815851 5.598359 6.650637 8.331592 9.348624 44 H 7.243033 8.325244 3.664403 4.647506 7.102012 45 H 7.999390 6.733026 7.454298 9.302719 11.181027 46 H 5.516840 4.917001 4.383098 6.004439 9.485086 47 H 9.730297 8.526099 8.819270 10.742555 13.283891 48 H 7.835129 7.195734 6.452897 8.072274 11.914036 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472933 7.598094 0.000000 44 H 5.773458 4.165658 9.284026 0.000000 45 H 11.648916 9.211029 2.254677 10.087566 0.000000 46 H 8.470171 7.992503 4.791077 7.437645 4.296215 47 H 13.195933 11.108669 4.702317 11.263261 2.453246 48 H 10.512146 10.144083 6.341850 8.983162 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497779991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3030 2459. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3446 3141. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002904 -0.000002065 2 9 0.000000434 -0.000002125 -0.000000382 3 9 -0.000000280 0.000001385 0.000000447 4 8 -0.000000325 0.000001403 0.000000650 5 7 0.000000141 -0.000000912 0.000002836 6 7 0.000000171 -0.000000164 -0.000001492 7 7 -0.000000248 0.000000289 0.000003776 8 7 -0.000000004 -0.000000874 0.000005175 9 7 -0.000000375 0.000002187 -0.000000798 10 6 -0.000000043 0.000000090 0.000000167 11 6 0.000000088 -0.000000325 -0.000001492 12 6 0.000000166 -0.000001154 0.000001381 13 6 -0.000000122 0.000000406 0.000000249 14 6 -0.000000122 0.000000996 -0.000002589 15 6 0.000000156 -0.000001120 -0.000001481 16 6 0.000000121 -0.000000672 -0.000000056 17 6 -0.000000339 0.000001867 0.000000691 18 6 0.000000308 -0.000001171 -0.000001545 19 6 0.000000177 -0.000000398 0.000000112 20 6 -0.000000459 0.000002240 0.000000669 21 6 0.000000331 -0.000001819 0.000003831 22 6 0.000000574 -0.000002667 -0.000001967 23 6 -0.000000281 0.000001087 0.000000330 24 6 0.000000130 -0.000000444 -0.000001452 25 6 -0.000000156 0.000000281 0.000004897 26 6 0.000000271 -0.000001312 -0.000001725 27 6 -0.000000184 0.000001072 -0.000000976 28 6 0.000000183 -0.000000630 -0.000001532 29 6 -0.000000367 0.000001753 -0.000000841 30 6 -0.000000128 0.000000918 -0.000001117 31 6 -0.000000315 0.000001590 -0.000000927 32 1 0.000000304 -0.000001231 -0.000001853 33 1 0.000000229 -0.000001391 0.000001361 34 1 0.000000447 -0.000002321 0.000000973 35 1 -0.000000309 0.000001919 -0.000002277 36 1 -0.000000214 0.000001482 -0.000002549 37 1 -0.000000025 0.000000662 -0.000003780 38 1 -0.000000323 0.000001430 0.000001730 39 1 -0.000000584 0.000002761 0.000000823 40 1 0.000000238 -0.000001294 -0.000000209 41 1 -0.000000704 0.000003376 0.000000935 42 1 0.000000445 -0.000002767 0.000003499 43 1 0.000000755 -0.000003581 -0.000002146 44 1 -0.000000401 0.000001176 0.000005847 45 1 0.000000556 -0.000002482 -0.000002119 46 1 -0.000000324 0.000001721 -0.000000754 47 1 0.000000311 -0.000001283 -0.000001802 48 1 -0.000000568 0.000002949 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005847 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000023 Search for a local minimum. Step number 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 21 22 111 DE= -1.18D-11 DEPred=-1.11D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00229 0.00335 0.00361 0.00519 Eigenvalues --- 0.00567 0.00989 0.01250 0.01508 0.01556 Eigenvalues --- 0.01821 0.01933 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02150 0.02172 0.02177 0.02196 Eigenvalues --- 0.02201 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02264 0.02273 0.02277 0.02309 0.02485 Eigenvalues --- 0.02522 0.02607 0.02942 0.03897 0.04296 Eigenvalues --- 0.04882 0.04973 0.05516 0.05618 0.05692 Eigenvalues --- 0.05871 0.05955 0.06629 0.06752 0.07038 Eigenvalues --- 0.07253 0.08257 0.08553 0.09449 0.12334 Eigenvalues --- 0.14528 0.15079 0.15763 0.15959 0.15980 Eigenvalues --- 0.16003 0.16005 0.16012 0.16015 0.16021 Eigenvalues --- 0.16062 0.16088 0.16190 0.17042 0.17470 Eigenvalues --- 0.17934 0.18923 0.20491 0.21988 0.22242 Eigenvalues --- 0.22758 0.22848 0.23397 0.23932 0.24166 Eigenvalues --- 0.24274 0.24649 0.24873 0.25008 0.25034 Eigenvalues --- 0.25221 0.25815 0.25986 0.26762 0.27589 Eigenvalues --- 0.28355 0.28826 0.29603 0.30273 0.31053 Eigenvalues --- 0.32899 0.33062 0.33785 0.34455 0.34514 Eigenvalues --- 0.34564 0.34634 0.34831 0.35104 0.35385 Eigenvalues --- 0.35406 0.35450 0.35482 0.35488 0.35567 Eigenvalues --- 0.35598 0.35667 0.35732 0.36058 0.36066 Eigenvalues --- 0.36334 0.41287 0.42384 0.42454 0.42874 Eigenvalues --- 0.42988 0.44261 0.45138 0.45691 0.46487 Eigenvalues --- 0.46776 0.47203 0.47605 0.47721 0.47959 Eigenvalues --- 0.48988 0.49349 0.49546 0.50338 0.53154 Eigenvalues --- 0.53471 0.54338 0.56323 0.57545 0.61836 Eigenvalues --- 0.64324 0.66926 1.26307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-7.58705519D-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: 0.70247 0.29753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 -0.00000 0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 -0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 -0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 -0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 -0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 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3.14012 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 0.00000 0.00000 -0.00088 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 0.000013 0.000004 NO Predicted change in Energy=-2.888657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702354 2.570464 2 9 0 -3.564995 -1.114170 1.737628 3 9 0 -6.999101 -1.095555 -1.435138 4 8 0 -0.862145 0.280406 -1.255502 5 7 0 -2.126941 2.034443 0.725076 6 7 0 1.548478 -1.023543 0.234882 7 7 0 -1.823587 2.734431 -0.388041 8 7 0 -3.505492 3.733558 0.729327 9 7 0 8.645249 0.941889 -1.674419 10 6 0 -1.552604 -0.212121 -0.136558 11 6 0 -0.885706 -1.564383 0.263638 12 6 0 -1.427506 0.802195 1.023168 13 6 0 -3.028602 -0.454411 -0.474304 14 6 0 -0.803194 -2.516050 -0.930994 15 6 0 0.477799 -1.384754 0.873806 16 6 0 -3.962325 -0.889769 0.466352 17 6 0 -3.505771 -0.248697 -1.770253 18 6 0 2.649114 -0.969166 1.059424 19 6 0 -5.297605 -1.112377 0.175629 20 6 0 -4.837416 -0.458849 -2.113366 21 6 0 -3.131502 2.640542 1.374638 22 6 0 2.401408 -1.305552 2.367206 23 6 0 -5.712470 -0.887609 -1.128190 24 6 0 3.944250 -0.567407 0.492922 25 6 0 -2.680130 3.741451 -0.342072 26 6 0 5.121807 -0.587494 1.254837 27 6 0 4.012593 -0.151054 -0.844328 28 6 0 6.331134 -0.200169 0.703344 29 6 0 5.217100 0.237918 -1.407369 30 6 0 6.385645 0.216277 -0.634568 31 6 0 7.631333 0.616226 -1.208076 32 1 0 -1.529127 -2.009813 1.028748 33 1 0 -0.369362 1.031717 1.173156 34 1 0 -1.842803 0.403438 1.948682 35 1 0 -0.146164 -2.103351 -1.697952 36 1 0 -1.793762 -2.677184 -1.363977 37 1 0 -0.405029 -3.482876 -0.612489 38 1 0 -1.058665 1.234922 -1.317606 39 1 0 -2.798059 0.078640 -2.523535 40 1 0 -5.985817 -1.448915 0.941735 41 1 0 -5.195628 -0.296153 -3.123571 42 1 0 -3.545592 2.261304 2.298610 43 1 0 3.084231 -1.338192 3.204183 44 1 0 -2.700288 4.504343 -1.108287 45 1 0 5.100809 -0.914002 2.289281 46 1 0 3.102725 -0.136480 -1.433700 47 1 0 7.236255 -0.220289 1.300823 48 1 0 5.259449 0.559855 -2.442489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600771 4.267208 6.291880 0.000000 5 N 5.063954 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330484 8.709492 3.119717 4.806275 7 N 5.921075 4.728922 6.523124 2.774725 1.349457 8 N 7.144563 4.951836 6.341178 4.780281 2.188015 9 N 9.346242 12.843656 15.778280 9.539581 11.090146 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661516 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915801 4.088319 6.376616 2.815839 5.020146 15 C 1.747397 4.142896 7.830638 3.016979 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252690 9.966286 4.387397 5.651916 19 C 6.530854 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133426 4.649723 21 C 5.945901 3.797043 6.067255 4.199745 1.341055 22 C 1.710911 6.002579 10.142558 5.127383 5.861579 23 C 7.490145 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631318 11.124446 5.184324 6.609303 25 C 7.062645 5.355856 6.576087 4.014755 2.087750 26 C 4.699993 8.716135 12.426203 6.546965 7.726549 27 C 4.971360 8.063122 11.067906 4.911038 6.703231 28 C 6.074220 9.991922 13.530335 7.470696 8.748314 29 C 6.288586 9.425727 12.288795 6.081290 7.855556 30 C 6.761532 10.315650 13.472685 7.274623 8.810135 31 C 8.186046 11.705947 14.731984 8.500247 10.048499 32 H 2.768400 2.334405 6.068544 3.302691 4.099465 33 H 3.267981 3.890440 7.435181 2.589533 2.072515 34 H 3.397285 2.305129 6.347017 3.353151 2.058671 35 H 4.379792 4.946726 6.931628 2.527981 5.188052 36 H 4.785273 3.898747 5.440787 3.102744 5.164744 37 H 3.825523 4.595563 7.061008 3.845089 5.932526 38 H 5.197549 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323011 3.850849 40 H 6.934184 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446154 42 H 5.850915 3.421827 6.093940 4.874069 2.130738 43 H 2.446362 6.812721 11.102061 6.171104 6.684082 44 H 7.997378 6.357250 7.067211 4.608913 3.128953 45 H 4.430975 8.685652 12.661441 7.039100 7.961184 46 H 4.901271 7.447932 10.147252 3.990708 6.059920 47 H 6.773856 10.846973 14.522291 8.507032 9.648044 48 H 7.112381 9.906894 12.410769 6.241871 8.171085 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958240 2.252903 0.000000 9 N 7.607399 10.698809 12.696926 0.000000 10 C 3.226931 2.969654 4.486859 10.377522 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579273 2.425268 3.605171 10.428657 1.545785 13 C 4.666531 3.410017 4.383518 11.818152 1.533410 14 C 3.019471 5.376202 7.008329 10.088761 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653278 12.918544 2.574774 17 C 5.492393 3.693143 4.701728 12.209585 2.546597 18 C 1.376308 5.984717 7.752661 6.861463 4.433725 19 C 6.846916 5.213872 5.196281 14.214284 3.864318 20 C 6.827356 4.717727 5.237480 13.562338 3.841697 21 C 6.052006 2.196928 1.323246 12.283079 3.593649 22 C 2.313833 6.462463 7.935159 7.769895 4.806104 23 C 7.389033 5.365669 5.447596 14.484113 4.329446 24 C 2.452421 6.704191 8.605396 5.392099 5.544175 25 C 6.396809 1.322826 1.352472 11.742100 4.116343 26 C 3.741541 7.872276 9.663227 4.830548 6.828225 27 C 2.828037 6.526501 8.607451 4.831674 5.610355 28 C 4.875571 8.735128 10.594059 3.509015 7.928360 29 C 4.212726 7.539421 9.636834 3.509857 6.902636 30 C 5.068657 8.590306 10.586126 2.591064 7.965384 31 C 6.463134 9.723927 11.726046 1.162565 9.283265 32 H 3.327853 4.960025 6.081282 10.933324 2.142472 33 H 2.963539 2.729714 4.163200 9.454098 2.159293 34 H 4.058838 3.300632 3.916767 11.109276 2.193480 35 H 2.788126 5.285239 7.158650 9.303923 2.827150 36 H 4.057271 5.498993 6.957697 11.052920 2.764282 37 H 3.253082 6.381033 7.968077 10.129846 3.498754 38 H 3.782602 1.922946 4.052169 9.714893 1.932041 39 H 5.264604 3.544454 4.943682 11.507194 2.708017 40 H 7.579326 6.049202 5.749361 15.054179 4.727129 41 H 7.569099 5.295113 5.825800 13.971495 4.711786 42 H 6.403026 3.226026 2.152159 12.889624 4.002483 43 H 3.357720 7.319631 8.675944 7.741088 5.824845 44 H 7.100256 2.102367 2.149252 11.905159 4.950400 45 H 4.105071 8.272023 9.904630 5.631900 7.116547 46 H 2.446780 5.796903 7.957664 5.651584 4.833259 47 H 5.842282 9.677984 11.460569 3.491130 8.905626 48 H 4.842187 7.688884 9.846674 3.492782 7.233072 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444981 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836801 5.823825 20 C 4.742190 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606648 6.109615 5.429631 22 C 3.911152 4.572703 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524920 24 C 4.937105 5.568908 7.040523 5.325690 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699135 8.332875 6.603244 4.727327 27 C 5.217128 5.830172 7.057433 5.365867 4.119316 28 C 7.357798 7.829655 9.436956 7.676783 5.974430 29 C 6.579118 7.097655 8.327156 6.637410 5.504343 30 C 7.539898 8.008540 9.439467 7.696291 6.304057 31 C 8.914087 9.331431 10.738664 9.001621 7.714350 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230453 3.120606 35 H 2.164542 4.181929 3.539034 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745092 39 H 3.758317 3.870536 2.129939 3.639792 4.941123 40 H 5.146288 5.084519 3.426270 5.612973 6.464292 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084485 2.870895 3.915538 6.385468 5.613509 43 H 4.945540 5.449206 7.188814 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353313 6.867843 8.598601 6.913320 4.857715 46 H 4.563710 5.238349 6.214072 4.601225 3.711200 47 H 8.297505 8.728306 10.419845 8.653570 6.871321 48 H 7.042616 7.535573 8.578710 6.964299 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638460 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738762 4.286970 6.822380 4.496001 4.968152 22 C 6.654563 7.289051 1.372883 8.007192 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913188 7.792711 1.469597 9.263345 9.160905 25 C 4.872963 4.317715 7.249479 5.538847 5.043201 26 C 9.123296 9.148828 2.509597 10.488296 10.514156 27 C 8.115596 7.575795 2.480454 9.415107 8.945829 28 C 10.319254 10.143260 3.778283 11.676393 11.521166 29 C 9.436331 8.743967 3.759877 10.718591 10.103327 30 C 10.464981 9.967251 4.270427 11.786436 11.340183 31 C 11.810361 11.184776 5.698906 13.117170 12.547711 32 H 2.737013 3.852669 4.305993 3.966690 4.819041 33 H 4.135342 4.487780 3.623212 5.466239 5.743389 34 H 2.891722 4.125678 4.780390 4.168581 5.119715 35 H 4.551931 3.838219 4.086939 5.570429 4.988467 36 H 3.353747 2.998931 5.341287 4.134721 3.840108 37 H 4.532379 4.627627 4.294394 5.493423 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603573 3.866747 2.148513 40 H 2.152476 3.866009 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668800 4.780934 7.095484 4.354115 5.341682 43 H 7.573027 8.328273 2.219346 8.915060 9.581339 44 H 5.759224 4.866044 7.954518 6.319971 5.496432 45 H 9.244677 9.539165 2.743429 10.612912 10.879283 46 H 7.354765 6.618012 2.667357 8.608592 7.975695 47 H 11.249566 11.172441 4.654134 12.615845 12.549388 48 H 9.777723 8.828065 4.627650 11.004649 10.153461 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037201 8.844631 0.000000 24 C 7.818864 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589388 7.946439 0.000000 26 C 8.862939 3.025482 11.097318 1.402697 9.064222 27 C 7.984667 3.773954 9.757046 1.402233 7.758634 28 C 9.902613 4.408293 12.201454 2.424119 9.891013 29 C 9.122024 4.955586 10.990917 2.424830 8.704932 30 C 10.024473 5.215434 12.158397 2.801036 9.731428 31 C 11.251973 6.620271 13.428514 4.229534 10.809407 32 H 4.930827 4.211479 4.838604 5.685552 6.023371 33 H 3.202862 3.816510 6.126076 4.650502 3.870171 34 H 2.644789 4.594468 5.109625 6.045805 4.134127 35 H 6.391993 4.863344 5.725943 4.887795 6.513149 36 H 6.129255 5.779494 4.314446 6.389368 6.559635 37 H 6.991321 4.636314 5.930455 5.351460 7.578925 38 H 3.677036 5.657203 5.118488 5.617434 3.140621 39 H 4.676567 7.271161 3.372597 7.414521 4.264841 40 H 5.005814 8.508705 2.162030 9.979215 6.286145 41 H 5.754882 9.427749 2.144408 9.833105 5.510599 42 H 1.081211 6.934982 5.133612 8.207305 3.148502 43 H 7.603479 1.080668 9.816029 2.946978 8.462065 44 H 3.134424 8.477100 6.176308 8.510958 1.081432 45 H 9.013451 2.728764 11.340495 2.164408 9.441413 46 H 7.379986 4.038002 8.852412 2.146097 7.047795 47 H 10.755473 5.068601 13.191471 3.407417 10.804129 48 H 9.450279 5.897567 11.144754 3.408387 8.807452 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137920 8.072446 7.516551 8.388427 33 H 5.725510 4.966963 6.828976 6.204659 7.040095 34 H 7.068887 6.511070 8.290262 7.818740 8.626446 35 H 6.226420 4.672836 7.165452 5.859230 7.012559 36 H 7.684406 6.353356 8.742045 7.592885 8.706713 37 H 6.512762 5.538065 7.608118 6.788555 7.732882 38 H 6.938077 5.278502 7.794412 6.355100 7.544662 39 H 8.800234 7.018367 9.686725 8.094070 9.376970 40 H 11.145376 10.239271 12.382385 11.570179 12.582157 41 H 11.211815 9.487219 12.145810 10.566715 11.856795 42 H 9.183078 8.533680 10.303078 9.726928 10.555337 43 H 2.918084 4.319906 4.253430 5.319743 5.296387 44 H 9.627894 8.173443 10.343163 8.998714 10.058136 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357872 3.258345 0.000000 34 H 9.988476 2.601625 1.779663 0.000000 35 H 8.253820 3.058795 4.256963 4.739252 0.000000 36 H 9.985153 2.498109 4.714012 4.523974 1.776346 37 H 9.041044 2.475312 4.855034 4.871368 1.774353 38 H 8.712684 4.031751 2.592359 3.460473 3.481579 39 H 10.525762 4.311675 4.524649 4.584619 3.532027 40 H 13.939630 4.492690 6.144237 4.648626 6.441877 41 H 13.001249 5.798415 6.596812 6.120344 5.549363 42 H 11.829065 4.890922 3.587055 2.544328 6.824868 43 H 6.630529 5.144575 4.654981 5.374497 5.920460 44 H 11.039466 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837090 5.912219 7.075691 6.696514 46 H 4.596277 5.570196 4.496196 6.015834 3.807058 47 H 2.674027 8.950326 7.709036 9.123489 8.187716 48 H 2.674470 8.045958 6.706643 8.351576 6.071874 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154006 4.697135 2.411793 0.000000 40 H 4.939461 6.139854 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393130 7.164721 4.507248 5.345644 4.643440 43 H 6.815849 5.598356 6.650645 8.331596 9.348620 44 H 7.243031 8.325244 3.664403 4.647508 7.102011 45 H 7.999389 6.733026 7.454303 9.302723 11.181024 46 H 5.516850 4.917021 4.383080 6.004438 9.485082 47 H 9.730299 8.526105 8.819270 10.742557 13.283887 48 H 7.835139 7.195755 6.452879 8.072272 11.914031 41 42 43 44 45 41 H 0.000000 42 H 6.217978 0.000000 43 H 10.472935 7.598090 0.000000 44 H 5.773461 4.165658 9.284033 0.000000 45 H 11.648919 9.211021 2.254678 10.087569 0.000000 46 H 8.470172 7.992473 4.791076 7.437613 4.296215 47 H 13.195936 11.108650 4.702318 11.263252 2.453246 48 H 10.512148 10.144047 6.341849 8.983122 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500433195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2822 2507. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002926 -0.000001998 2 9 0.000000430 -0.000002129 -0.000000355 3 9 -0.000000279 0.000001389 0.000000439 4 8 -0.000000299 0.000001376 0.000000626 5 7 0.000000120 -0.000000937 0.000002909 6 7 0.000000099 -0.000000271 -0.000001416 7 7 -0.000000155 0.000000377 0.000003648 8 7 0.000000048 -0.000000982 0.000005141 9 7 -0.000000436 0.000002152 -0.000000781 10 6 -0.000000016 0.000000097 0.000000191 11 6 0.000000123 -0.000000373 -0.000001486 12 6 0.000000215 -0.000001237 0.000001337 13 6 -0.000000078 0.000000422 0.000000281 14 6 -0.000000129 0.000001013 -0.000002590 15 6 0.000000251 -0.000000988 -0.000001601 16 6 0.000000127 -0.000000688 -0.000000022 17 6 -0.000000399 0.000001892 0.000000602 18 6 0.000000276 -0.000001131 -0.000001626 19 6 0.000000080 -0.000000399 0.000000030 20 6 -0.000000466 0.000002233 0.000000677 21 6 0.000000201 -0.000001678 0.000003818 22 6 0.000000584 -0.000002645 -0.000001950 23 6 -0.000000230 0.000001074 0.000000384 24 6 0.000000125 -0.000000460 -0.000001445 25 6 -0.000000218 0.000000294 0.000005002 26 6 0.000000270 -0.000001291 -0.000001737 27 6 -0.000000202 0.000001056 -0.000000957 28 6 0.000000162 -0.000000647 -0.000001486 29 6 -0.000000409 0.000001746 -0.000000858 30 6 -0.000000200 0.000000884 -0.000001081 31 6 -0.000000126 0.000001663 -0.000001001 32 1 0.000000299 -0.000001250 -0.000001850 33 1 0.000000239 -0.000001378 0.000001362 34 1 0.000000429 -0.000002311 0.000000984 35 1 -0.000000315 0.000001912 -0.000002272 36 1 -0.000000222 0.000001474 -0.000002553 37 1 -0.000000024 0.000000664 -0.000003789 38 1 -0.000000344 0.000001441 0.000001759 39 1 -0.000000574 0.000002778 0.000000826 40 1 0.000000265 -0.000001298 -0.000000197 41 1 -0.000000697 0.000003379 0.000000946 42 1 0.000000449 -0.000002775 0.000003486 43 1 0.000000773 -0.000003585 -0.000002126 44 1 -0.000000392 0.000001151 0.000005866 45 1 0.000000555 -0.000002465 -0.000002107 46 1 -0.000000310 0.000001713 -0.000000761 47 1 0.000000323 -0.000001270 -0.000001796 48 1 -0.000000558 0.000002935 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000001597 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 0.000000020 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 21 22 112 DE= 2.73D-11 DEPred=-2.89D-12 R=-9.45D+00 Trust test=-9.45D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00146 0.00313 0.00361 0.00512 Eigenvalues --- 0.00574 0.00985 0.01236 0.01510 0.01555 Eigenvalues --- 0.01822 0.01940 0.01975 0.02077 0.02084 Eigenvalues --- 0.02137 0.02150 0.02173 0.02178 0.02195 Eigenvalues --- 0.02202 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02261 0.02272 0.02277 0.02310 0.02483 Eigenvalues --- 0.02522 0.02609 0.02943 0.03894 0.04254 Eigenvalues --- 0.04874 0.04975 0.05519 0.05619 0.05696 Eigenvalues --- 0.05894 0.05963 0.06619 0.06749 0.07030 Eigenvalues --- 0.07259 0.08257 0.08607 0.09452 0.12357 Eigenvalues --- 0.14692 0.15141 0.15784 0.15955 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16095 0.16190 0.17089 0.17491 Eigenvalues --- 0.17941 0.18919 0.20568 0.22044 0.22304 Eigenvalues --- 0.22759 0.22972 0.23433 0.23932 0.24270 Eigenvalues --- 0.24313 0.24671 0.24889 0.25008 0.25035 Eigenvalues --- 0.25223 0.25819 0.25996 0.26741 0.27661 Eigenvalues --- 0.28348 0.28884 0.29614 0.30378 0.31119 Eigenvalues --- 0.32899 0.33088 0.34029 0.34459 0.34529 Eigenvalues --- 0.34565 0.34629 0.34831 0.35121 0.35393 Eigenvalues --- 0.35405 0.35461 0.35480 0.35510 0.35567 Eigenvalues --- 0.35603 0.35686 0.35749 0.36063 0.36076 Eigenvalues --- 0.36386 0.41308 0.42448 0.42476 0.42856 Eigenvalues --- 0.42988 0.44331 0.45116 0.45697 0.46509 Eigenvalues --- 0.46785 0.47398 0.47607 0.47722 0.48015 Eigenvalues --- 0.48996 0.49369 0.50054 0.50515 0.53137 Eigenvalues --- 0.53477 0.54474 0.56311 0.57588 0.62162 Eigenvalues --- 0.64301 0.66953 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-8.59560256D-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= 7.82981931D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 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0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000052 0.000004 NO Predicted change in Energy=-9.586387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749608 -1.702290 2.570475 2 9 0 -3.565004 -1.114204 1.737610 3 9 0 -6.999083 -1.095576 -1.435186 4 8 0 -0.862143 0.280447 -1.255473 5 7 0 -2.126980 2.034443 0.725113 6 7 0 1.548488 -1.023534 0.234880 7 7 0 -1.823616 2.734453 -0.387988 8 7 0 -3.505560 3.733534 0.729362 9 7 0 8.645280 0.941786 -1.674460 10 6 0 -1.552607 -0.212102 -0.136543 11 6 0 -0.885697 -1.564363 0.263641 12 6 0 -1.427532 0.802200 1.023197 13 6 0 -3.028599 -0.454404 -0.474306 14 6 0 -0.803178 -2.516018 -0.931000 15 6 0 0.477807 -1.384726 0.873809 16 6 0 -3.962325 -0.889787 0.466334 17 6 0 -3.505759 -0.248673 -1.770255 18 6 0 2.649122 -0.969142 1.059423 19 6 0 -5.297601 -1.112406 0.175596 20 6 0 -4.837399 -0.458834 -2.113384 21 6 0 -3.131564 2.640515 1.374664 22 6 0 2.401412 -1.305497 2.367212 23 6 0 -5.712457 -0.887621 -1.128223 24 6 0 3.944263 -0.567405 0.492914 25 6 0 -2.680177 3.741458 -0.342020 26 6 0 5.121812 -0.587444 1.254844 27 6 0 4.012619 -0.151127 -0.844358 28 6 0 6.331142 -0.200145 0.703343 29 6 0 5.217130 0.237819 -1.407408 30 6 0 6.385667 0.216225 -0.634593 31 6 0 7.631360 0.616147 -1.208109 32 1 0 -1.529114 -2.009806 1.028747 33 1 0 -0.369393 1.031734 1.173199 34 1 0 -1.842834 0.403427 1.948702 35 1 0 -0.146156 -2.103305 -1.697957 36 1 0 -1.793746 -2.677161 -1.363980 37 1 0 -0.405000 -3.482842 -0.612505 38 1 0 -1.058669 1.234962 -1.317565 39 1 0 -2.798045 0.078685 -2.523526 40 1 0 -5.985815 -1.448965 0.941691 41 1 0 -5.195604 -0.296125 -3.123589 42 1 0 -3.545665 2.261256 2.298623 43 1 0 3.084232 -1.338123 3.204191 44 1 0 -2.700333 4.504361 -1.108223 45 1 0 5.100803 -0.913890 2.289307 46 1 0 3.102758 -0.136589 -1.433741 47 1 0 7.236257 -0.220227 1.300834 48 1 0 5.259490 0.559698 -2.442545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743891 4.675455 0.000000 4 O 4.600746 4.267208 6.291881 0.000000 5 N 5.063921 3.606529 6.180720 2.932412 0.000000 6 N 2.560063 5.330500 8.709494 3.119721 4.806311 7 N 5.921036 4.728928 6.523129 2.774727 1.349457 8 N 7.144532 4.951834 6.341157 4.780276 2.188015 9 N 9.346243 12.843690 15.778282 9.539602 11.090241 10 C 3.853414 2.894128 5.668429 1.404048 2.473726 11 C 2.831030 3.090941 6.362331 2.389892 3.834729 12 C 3.661486 2.958341 6.378666 2.405043 1.447931 13 C 5.010265 2.369735 4.135110 2.417387 2.906180 14 C 3.915817 4.088306 6.376605 2.815844 5.020145 15 C 1.747397 4.142904 7.830641 3.016970 4.300900 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250047 3.613555 3.610100 2.744754 3.652467 18 C 2.535535 6.252707 9.966289 4.387391 5.651941 19 C 6.530860 2.332763 2.343063 4.864287 4.500829 20 C 7.395902 4.108364 2.353352 4.133426 4.649717 21 C 5.945874 3.797040 6.067235 4.199740 1.341055 22 C 1.710911 6.002592 10.142563 5.127363 5.861572 23 C 7.490149 3.588300 1.338984 4.990603 4.982866 24 C 3.976185 7.631340 11.124448 5.184327 6.609351 25 C 7.062609 5.355860 6.576082 4.014753 2.087749 26 C 4.699993 8.716152 12.426204 6.546956 7.726570 27 C 4.971361 8.063154 11.067910 4.911066 6.703330 28 C 6.074220 9.991943 13.530336 7.470695 8.748354 29 C 6.288587 9.425762 12.288799 6.081321 7.855664 30 C 6.761533 10.315680 13.472687 7.274639 8.810214 31 C 8.186047 11.705980 14.731986 8.500267 10.048588 32 H 2.768404 2.334403 6.068554 3.302692 4.099462 33 H 3.267940 3.890442 7.435180 2.589533 2.072515 34 H 3.397263 2.305132 6.347016 3.353151 2.058671 35 H 4.379807 4.946712 6.931606 2.527983 5.188053 36 H 4.785285 3.898724 5.440773 3.102757 5.164743 37 H 3.825551 4.595554 7.061003 3.845091 5.932527 38 H 5.197516 4.597216 6.382300 0.976513 2.439875 39 H 6.458061 4.490935 4.495786 2.323011 3.850841 40 H 6.934193 2.570190 2.607900 5.836987 5.203042 41 H 8.351359 5.192241 2.596606 4.754069 5.446146 42 H 5.850895 3.421818 6.093910 4.874064 2.130738 43 H 2.446362 6.812734 11.102067 6.171082 6.684068 44 H 7.997339 6.357256 7.067209 4.608913 3.128953 45 H 4.430974 8.685661 12.661441 7.039079 7.961170 46 H 4.901273 7.447970 10.147258 3.990756 6.060049 47 H 6.773856 10.846991 14.522291 8.507024 9.648067 48 H 7.112383 9.906934 12.410773 6.241915 8.171221 6 7 8 9 10 6 N 0.000000 7 N 5.087388 0.000000 8 N 6.958277 2.252903 0.000000 9 N 7.607399 10.698899 12.697053 0.000000 10 C 3.226945 2.969656 4.486854 10.377551 0.000000 11 C 2.493709 4.447935 5.928599 10.043732 1.559976 12 C 3.579308 2.425268 3.605171 10.428729 1.545785 13 C 4.666539 3.410021 4.383507 11.818171 1.533410 14 C 3.019457 5.376207 7.008322 10.088732 2.549673 15 C 1.298094 4.884292 6.487269 8.866451 2.553123 16 C 5.517293 4.294073 4.653270 12.918567 2.574773 17 C 5.492395 3.693144 4.701708 12.209592 2.546597 18 C 1.376308 5.984730 7.752691 6.861463 4.433732 19 C 6.846922 5.213878 5.196268 14.214301 3.864318 20 C 6.827356 4.717729 5.237456 13.562339 3.841697 21 C 6.052045 2.196928 1.323246 12.283196 3.593644 22 C 2.313833 6.462443 7.935156 7.769896 4.806097 23 C 7.389036 5.365674 5.447576 14.484120 4.329446 24 C 2.452421 6.704228 8.605455 5.392099 5.544190 25 C 6.396841 1.322826 1.352472 11.742212 4.116342 26 C 3.741542 7.872284 9.663256 4.830549 6.828229 27 C 2.828036 6.526598 8.607567 4.831675 5.610389 28 C 4.875572 8.735156 10.594113 3.509015 7.928371 29 C 4.212725 7.539529 9.636967 3.509857 6.902672 30 C 5.068657 8.590379 10.586228 2.591064 7.965408 31 C 6.463134 9.724011 11.726163 1.162565 9.283292 32 H 3.327851 4.960026 6.081277 10.933322 2.142473 33 H 2.963586 2.729710 4.163202 9.454184 2.159293 34 H 4.058875 3.300632 3.916767 11.109351 2.193480 35 H 2.788115 5.285243 7.158642 9.303896 2.827148 36 H 4.057261 5.499002 6.957686 11.052893 2.764284 37 H 3.253056 6.381037 7.968071 10.129790 3.498754 38 H 3.782614 1.922948 4.052166 9.714935 1.932042 39 H 5.264603 3.544452 4.943661 11.507196 2.708018 40 H 7.579334 6.049209 5.749351 15.054198 4.727129 41 H 7.569096 5.295113 5.825773 13.971488 4.711786 42 H 6.403068 3.226026 2.152159 12.889746 4.002476 43 H 3.357720 7.319604 8.675935 7.741090 5.824836 44 H 7.100284 2.102367 2.149252 11.905272 4.950400 45 H 4.105074 8.271994 9.904619 5.631900 7.116539 46 H 2.446778 5.797037 7.957810 5.651583 4.833306 47 H 5.842283 9.677993 11.460604 3.491131 8.905631 48 H 4.842185 7.689028 9.846844 3.492782 7.233117 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523609 2.526852 0.000000 14 C 1.529583 3.901189 3.067788 0.000000 15 C 1.504566 2.904356 3.870116 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818033 4.486176 17 C 3.568263 3.636858 1.396242 3.626176 4.914315 18 C 3.671853 4.445006 5.903711 4.274692 2.218507 19 C 4.435866 4.400179 2.450247 4.836787 5.823829 20 C 4.742192 4.801618 2.440974 4.680275 6.167010 21 C 4.894823 2.531137 3.606635 6.109607 5.429639 22 C 3.911152 4.572699 6.187374 4.755309 2.436552 23 C 5.068814 5.083766 2.796136 5.176059 6.524922 24 C 4.937105 5.568950 7.040532 5.325676 3.581817 25 C 5.633712 3.474503 4.212380 6.559423 6.142382 26 C 6.166605 6.699155 8.332878 6.603243 4.727328 27 C 5.217126 5.830252 7.057455 5.365829 4.119316 28 C 7.357799 7.829689 9.436962 7.676775 5.974431 29 C 6.579116 7.097740 8.327179 6.637372 5.504343 30 C 7.539898 8.008603 9.439483 7.696266 6.304057 31 C 8.914087 9.331499 10.738681 9.001594 7.714351 32 H 1.094437 2.813846 2.631901 2.150312 2.107715 33 H 2.798855 1.093089 3.463272 4.147574 2.578112 34 H 2.761836 1.089980 2.830704 4.230452 3.120618 35 H 2.164542 4.181933 3.539021 1.090978 2.742201 36 H 2.170719 4.235408 2.693888 1.093006 3.440645 37 H 2.163160 4.699221 4.009216 1.093038 2.718560 38 H 3.219682 2.408840 2.728674 3.779492 3.745083 39 H 3.758321 3.870532 2.129939 3.639796 4.941119 40 H 5.146287 5.084518 3.426270 5.612958 6.464297 41 H 5.626459 5.709686 3.426319 5.387836 7.025086 42 H 5.084480 2.870896 3.915520 6.385456 5.613520 43 H 4.945540 5.449197 7.188812 5.796482 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979281 45 H 6.353316 6.867836 8.598597 6.913334 4.857717 46 H 4.563707 5.238454 6.214101 4.601170 3.711199 47 H 8.297507 8.728327 10.419848 8.653569 6.871321 48 H 7.042613 7.535677 8.578740 6.964247 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638470 6.812395 0.000000 19 C 1.384575 2.782637 7.997004 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738751 4.286951 6.822414 4.495986 4.968130 22 C 6.654570 7.289046 1.372883 8.007200 8.555289 23 C 2.367610 2.385367 8.643405 1.386571 1.385686 24 C 7.913202 7.792712 1.469597 9.263356 9.160904 25 C 4.872963 4.317706 7.249498 5.538847 5.043192 26 C 9.123305 9.148824 2.509597 10.488304 10.514152 27 C 8.115619 7.575805 2.480455 9.415124 8.945834 28 C 10.319266 10.143258 3.778283 11.676403 11.521163 29 C 9.436356 8.743977 3.759877 10.718609 10.103331 30 C 10.465001 9.967255 4.270428 11.786450 11.340183 31 C 11.810383 11.184782 5.698907 13.117186 12.547712 32 H 2.737018 3.852679 4.305993 3.966697 4.819051 33 H 4.135343 4.487778 3.623243 5.466239 5.743387 34 H 2.891723 4.125676 4.780421 4.168581 5.119713 35 H 4.551914 3.838206 4.086937 5.570409 4.988449 36 H 3.353728 2.998934 5.341282 4.134700 3.840105 37 H 4.532371 4.627629 4.294379 5.493415 5.571663 38 H 4.015977 2.897300 4.925025 5.070326 4.216761 39 H 3.351530 1.084177 6.603567 3.866747 2.148513 40 H 2.152476 3.866010 8.649059 1.083426 3.410674 41 H 3.841999 2.165488 8.915732 3.400197 1.084112 42 H 3.668782 4.780910 7.095525 4.354091 5.341654 43 H 7.573034 8.328266 2.219346 8.915069 9.581336 44 H 5.759227 4.866038 7.954533 6.319973 5.496426 45 H 9.244680 9.539155 2.743430 10.612916 10.879275 46 H 7.354794 6.618029 2.667358 8.608612 7.975704 47 H 11.249575 11.172436 4.654134 12.615852 12.549382 48 H 9.777753 8.828082 4.627650 11.004669 10.153468 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037181 8.844634 0.000000 24 C 7.818923 2.537353 9.797084 0.000000 25 C 2.088739 7.657299 5.589383 7.946485 0.000000 26 C 8.862972 3.025481 11.097319 1.402697 9.064237 27 C 7.984778 3.773956 9.757054 1.402233 7.758742 28 C 9.902668 4.408293 12.201456 2.424119 9.891051 29 C 9.122147 4.955588 10.990925 2.424830 8.705056 30 C 10.024569 5.215435 12.158403 2.801036 9.731516 31 C 11.252081 6.620272 13.428520 4.229535 10.809509 32 H 4.930820 4.211481 4.838614 5.685551 6.023370 33 H 3.202866 3.816501 6.126075 4.650556 3.870169 34 H 2.644789 4.594474 5.109624 6.045852 4.134127 35 H 6.391986 4.863353 5.725923 4.887784 6.513146 36 H 6.129242 5.779499 4.314433 6.389356 6.559636 37 H 6.991315 4.636323 5.930450 5.351430 7.578924 38 H 3.677033 5.657179 5.118491 5.617446 3.140620 39 H 4.676547 7.271150 3.372597 7.414517 4.264829 40 H 5.005803 8.508717 2.162031 9.979228 6.286147 41 H 5.754858 9.427745 2.144408 9.833100 5.510587 42 H 1.081211 6.934995 5.133584 8.207371 3.148502 43 H 7.603476 1.080668 9.816033 2.946979 8.462043 44 H 3.134424 8.477081 6.176306 8.510999 1.081432 45 H 9.013448 2.728762 11.340494 2.164409 9.441388 46 H 7.380123 4.038004 8.852423 2.146097 7.047939 47 H 10.755511 5.068600 13.191472 3.407417 10.804147 48 H 9.450432 5.897569 11.144765 3.408387 8.807616 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137916 8.072446 7.516547 8.388425 33 H 5.725534 4.967065 6.829017 6.204763 7.040171 34 H 7.068914 6.511147 8.290302 7.818823 8.626511 35 H 6.226424 4.672798 7.165448 5.859191 7.012537 36 H 7.684406 6.353325 8.742039 7.592851 8.706693 37 H 6.512754 5.537999 7.608098 6.788485 7.732835 38 H 6.938069 5.278554 7.794416 6.355158 7.544695 39 H 8.800224 7.018373 9.686717 8.094077 9.376969 40 H 11.145387 10.239289 12.382398 11.570198 12.582174 41 H 11.211806 9.487217 12.145802 10.566712 11.856789 42 H 9.183121 8.533791 10.303142 9.727052 10.555438 43 H 2.918082 4.319909 4.253429 5.319745 5.296389 44 H 9.627903 8.173550 10.343196 8.998840 10.058222 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788434 0.000000 33 H 8.357955 3.258340 0.000000 34 H 9.988547 2.601620 1.779663 0.000000 35 H 8.253795 3.058795 4.256975 4.739255 0.000000 36 H 9.985129 2.498107 4.714018 4.523969 1.776346 37 H 9.040992 2.475313 4.855039 4.871369 1.774353 38 H 8.712723 4.031752 2.592356 3.460472 3.481581 39 H 10.525763 4.311685 4.524646 4.584617 3.532019 40 H 13.939648 4.492695 6.144237 4.648626 6.441856 41 H 13.001243 5.798426 6.596810 6.120341 5.549347 42 H 11.829178 4.890913 3.587061 2.544329 6.824859 43 H 6.630531 5.144577 4.654964 5.374498 5.920470 44 H 11.039569 6.955053 4.764169 5.186305 7.108646 45 H 4.580027 6.837093 5.912208 7.075693 6.696534 46 H 4.596277 5.570191 4.496326 6.015930 3.806996 47 H 2.674027 8.950327 7.709061 9.123517 8.187720 48 H 2.674470 8.045952 6.706769 8.351674 6.071820 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980854 4.814776 0.000000 39 H 3.154021 4.697141 2.411793 0.000000 40 H 4.939435 6.139843 6.048509 4.950083 0.000000 41 H 4.509788 6.277786 4.766568 2.499769 4.298834 42 H 6.393109 7.164712 4.507243 5.345621 4.643418 43 H 6.815855 5.598368 6.650616 8.331583 9.348634 44 H 7.243036 8.325245 3.664403 4.647498 7.102016 45 H 7.999403 6.733045 7.454274 9.302708 11.181032 46 H 5.516804 4.916930 4.383164 6.004452 9.485102 47 H 9.730299 8.526097 8.819263 10.742546 13.283899 48 H 7.835094 7.195666 6.452960 8.072286 11.914052 41 42 43 44 45 41 H 0.000000 42 H 6.217947 0.000000 43 H 10.472929 7.598100 0.000000 44 H 5.773451 4.165658 9.284004 0.000000 45 H 11.648909 9.211029 2.254672 10.087536 0.000000 46 H 8.470174 7.992605 4.791080 7.437758 4.296216 47 H 13.195925 11.108699 4.702316 11.263264 2.453245 48 H 10.512147 10.144196 6.341853 8.983293 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758350 0.0625079 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1490688965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2271 2113. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2921 1151. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000601 -0.000002788 -0.000002031 2 9 0.000000435 -0.000002125 -0.000000406 3 9 -0.000000193 0.000001394 0.000000490 4 8 -0.000000360 0.000001357 0.000000687 5 7 0.000000197 -0.000001053 0.000002835 6 7 0.000000186 -0.000000026 -0.000001487 7 7 -0.000000219 0.000000390 0.000003760 8 7 0.000000166 -0.000000803 0.000005242 9 7 -0.000000380 0.000002197 -0.000000795 10 6 0.000000051 0.000000117 0.000000050 11 6 0.000000078 -0.000000349 -0.000001457 12 6 0.000000178 -0.000001145 0.000001467 13 6 -0.000000088 0.000000431 0.000000220 14 6 -0.000000099 0.000000970 -0.000002603 15 6 0.000000241 -0.000001257 -0.000001493 16 6 0.000000019 -0.000000702 0.000000044 17 6 -0.000000360 0.000001849 0.000000658 18 6 0.000000138 -0.000001155 -0.000001642 19 6 0.000000307 -0.000000394 0.000000215 20 6 -0.000000448 0.000002238 0.000000700 21 6 0.000000189 -0.000001735 0.000003823 22 6 0.000000639 -0.000002785 -0.000001951 23 6 -0.000000414 0.000001100 0.000000172 24 6 0.000000196 -0.000000424 -0.000001409 25 6 -0.000000333 0.000000226 0.000004835 26 6 0.000000276 -0.000001331 -0.000001720 27 6 -0.000000172 0.000001098 -0.000001013 28 6 0.000000212 -0.000000628 -0.000001531 29 6 -0.000000358 0.000001768 -0.000000850 30 6 -0.000000185 0.000000907 -0.000001102 31 6 -0.000000310 0.000001581 -0.000000915 32 1 0.000000278 -0.000001195 -0.000001848 33 1 0.000000248 -0.000001408 0.000001357 34 1 0.000000444 -0.000002340 0.000000962 35 1 -0.000000304 0.000001928 -0.000002275 36 1 -0.000000214 0.000001488 -0.000002554 37 1 -0.000000037 0.000000674 -0.000003765 38 1 -0.000000345 0.000001416 0.000001746 39 1 -0.000000572 0.000002754 0.000000826 40 1 0.000000198 -0.000001290 -0.000000233 41 1 -0.000000704 0.000003371 0.000000940 42 1 0.000000472 -0.000002789 0.000003481 43 1 0.000000757 -0.000003603 -0.000002135 44 1 -0.000000382 0.000001162 0.000005846 45 1 0.000000552 -0.000002482 -0.000002138 46 1 -0.000000340 0.000001716 -0.000000739 47 1 0.000000314 -0.000001276 -0.000001824 48 1 -0.000000555 0.000002954 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005846 RMS 0.000001600 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 0.000000043 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 21 22 113 DE= -5.78D-11 DEPred=-9.59D-12 R= 6.02D+00 Trust test= 6.02D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00248 0.00319 0.00360 0.00530 Eigenvalues --- 0.00569 0.00988 0.01250 0.01509 0.01554 Eigenvalues --- 0.01822 0.01933 0.01977 0.02077 0.02084 Eigenvalues --- 0.02137 0.02150 0.02173 0.02176 0.02196 Eigenvalues --- 0.02201 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02485 Eigenvalues --- 0.02522 0.02613 0.02943 0.03895 0.04331 Eigenvalues --- 0.04881 0.04974 0.05515 0.05618 0.05691 Eigenvalues --- 0.05871 0.05957 0.06641 0.06754 0.07030 Eigenvalues --- 0.07291 0.08252 0.08566 0.09453 0.12297 Eigenvalues --- 0.14472 0.15026 0.15765 0.15958 0.15980 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16093 0.16191 0.17045 0.17440 Eigenvalues --- 0.17926 0.18910 0.20452 0.21995 0.22257 Eigenvalues --- 0.22760 0.22846 0.23410 0.23923 0.24196 Eigenvalues --- 0.24277 0.24653 0.24889 0.25007 0.25041 Eigenvalues --- 0.25217 0.25818 0.25994 0.26761 0.27586 Eigenvalues --- 0.28344 0.28796 0.29601 0.30284 0.31055 Eigenvalues --- 0.32879 0.33065 0.33860 0.34456 0.34518 Eigenvalues --- 0.34564 0.34626 0.34830 0.35111 0.35365 Eigenvalues --- 0.35404 0.35439 0.35479 0.35482 0.35566 Eigenvalues --- 0.35595 0.35668 0.35735 0.36049 0.36062 Eigenvalues --- 0.36347 0.41258 0.42407 0.42465 0.42819 Eigenvalues --- 0.43003 0.44239 0.45090 0.45693 0.46497 Eigenvalues --- 0.46778 0.47265 0.47611 0.47722 0.47959 Eigenvalues --- 0.48986 0.49356 0.49670 0.50432 0.53143 Eigenvalues --- 0.53453 0.54358 0.56309 0.57542 0.61829 Eigenvalues --- 0.64270 0.66910 1.26242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.71733460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.90141022D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13423 0.00000 0.00000 -0.00001 -0.00001 3.13422 D5 -2.80787 -0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72786 -0.00000 0.00000 -0.00000 -0.00000 -0.72786 D7 1.39388 0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10424 -0.00000 0.00000 0.00001 0.00001 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98691 0.00000 0.00000 0.00001 0.00001 -0.98690 D11 1.09876 0.00000 0.00000 0.00001 0.00001 1.09877 D12 -3.12428 0.00000 0.00000 0.00001 0.00001 -3.12427 D13 2.10792 0.00000 0.00000 0.00002 0.00002 2.10794 D14 -2.08960 0.00000 0.00000 0.00002 0.00002 -2.08958 D15 -0.02945 0.00000 0.00000 0.00002 0.00002 -0.02944 D16 -0.00569 -0.00000 0.00000 0.00000 0.00000 -0.00569 D17 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D18 -3.10440 -0.00000 0.00000 -0.00001 -0.00001 -3.10441 D19 0.04457 0.00000 0.00000 -0.00001 -0.00001 0.04456 D20 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D21 -3.12261 0.00000 0.00000 0.00000 0.00000 -3.12261 D22 0.00356 0.00000 0.00000 -0.00000 -0.00000 0.00356 D23 -3.13491 0.00000 0.00000 0.00001 0.00001 -3.13490 D24 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D25 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D26 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D27 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D30 -0.92047 0.00000 0.00000 0.00001 0.00001 -0.92045 D31 1.24677 0.00000 0.00000 0.00001 0.00001 1.24679 D32 -2.98775 0.00000 0.00000 0.00001 0.00001 -2.98773 D33 -2.99103 0.00000 0.00000 0.00001 0.00001 -2.99102 D34 -0.82379 0.00000 0.00000 0.00001 0.00001 -0.82378 D35 1.22487 0.00000 0.00000 0.00001 0.00001 1.22488 D36 1.17606 0.00000 0.00000 0.00001 0.00001 1.17607 D37 -2.93988 0.00000 0.00000 0.00001 0.00001 -2.93987 D38 -0.89122 0.00000 0.00000 0.00001 0.00001 -0.89120 D39 1.16809 -0.00000 0.00000 -0.00000 -0.00000 1.16809 D40 -0.91638 0.00000 0.00000 -0.00000 -0.00000 -0.91639 D41 -3.01735 0.00000 0.00000 -0.00000 -0.00000 -3.01735 D42 -3.06381 -0.00000 0.00000 -0.00000 -0.00000 -3.06381 D43 1.13490 -0.00000 0.00000 -0.00000 -0.00000 1.13490 D44 -0.96607 -0.00000 0.00000 -0.00000 -0.00000 -0.96607 D45 -0.95780 -0.00000 0.00000 -0.00000 -0.00000 -0.95781 D46 -3.04228 0.00000 0.00000 -0.00000 -0.00000 -3.04228 D47 1.13994 0.00000 0.00000 -0.00000 -0.00000 1.13994 D48 -3.09302 0.00000 0.00000 0.00000 0.00000 -3.09302 D49 0.05329 0.00000 0.00000 0.00000 0.00000 0.05329 D50 1.12966 0.00000 0.00000 0.00000 0.00000 1.12966 D51 -2.00722 0.00000 0.00000 0.00000 0.00000 -2.00721 D52 -0.98315 0.00000 0.00000 0.00000 0.00000 -0.98315 D53 2.16316 0.00000 0.00000 0.00000 0.00000 2.16317 D54 1.12619 0.00000 0.00000 0.00000 0.00000 1.12620 D55 -0.97610 -0.00000 0.00000 0.00000 0.00000 -0.97610 D56 -3.06538 0.00000 0.00000 0.00000 0.00000 -3.06537 D57 -1.06867 0.00000 0.00000 0.00000 0.00000 -1.06867 D58 3.11222 0.00000 0.00000 0.00000 0.00000 3.11222 D59 1.02294 0.00000 0.00000 0.00000 0.00000 1.02295 D60 -3.11750 0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06339 0.00000 0.00000 0.00000 0.00000 1.06339 D62 -1.02589 0.00000 0.00000 0.00000 0.00000 -1.02588 D63 1.92457 0.00000 0.00000 0.00003 0.00003 1.92460 D64 -1.24470 0.00000 0.00000 0.00004 0.00004 -1.24466 D65 -2.17975 0.00000 0.00000 0.00003 0.00003 -2.17971 D66 0.93418 0.00000 0.00000 0.00004 0.00004 0.93421 D67 -0.11357 0.00000 0.00000 0.00003 0.00003 -0.11354 D68 3.00035 0.00000 0.00000 0.00004 0.00004 3.00039 D69 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D70 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D72 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D73 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D74 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13870 0.00000 0.00000 0.00000 0.00000 -3.13870 D78 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D79 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00001 0.00001 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00142 0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000072 0.000004 NO Predicted change in Energy=-3.153181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702346 2.570470 2 9 0 -3.564995 -1.114165 1.737631 3 9 0 -6.999101 -1.095561 -1.435135 4 8 0 -0.862145 0.280398 -1.255504 5 7 0 -2.126940 2.034445 0.725065 6 7 0 1.548477 -1.023543 0.234886 7 7 0 -1.823583 2.734428 -0.388055 8 7 0 -3.505486 3.733564 0.729309 9 7 0 8.645246 0.941899 -1.674416 10 6 0 -1.552604 -0.212123 -0.136558 11 6 0 -0.885706 -1.564384 0.263644 12 6 0 -1.427506 0.802198 1.023163 13 6 0 -3.028602 -0.454414 -0.474303 14 6 0 -0.803195 -2.516056 -0.930984 15 6 0 0.477799 -1.384752 0.873811 16 6 0 -3.962325 -0.889769 0.466354 17 6 0 -3.505771 -0.248705 -1.770252 18 6 0 2.649113 -0.969165 1.059426 19 6 0 -5.297605 -1.112377 0.175633 20 6 0 -4.837417 -0.458858 -2.113365 21 6 0 -3.131499 2.640549 1.374625 22 6 0 2.401409 -1.305547 2.367209 23 6 0 -5.712470 -0.887614 -1.128188 24 6 0 3.944249 -0.567406 0.492923 25 6 0 -2.680125 3.741449 -0.342091 26 6 0 5.121815 -0.587539 1.254825 27 6 0 4.012583 -0.151008 -0.844313 28 6 0 6.331140 -0.200211 0.703332 29 6 0 5.217089 0.237968 -1.407353 30 6 0 6.385643 0.216282 -0.634566 31 6 0 7.631330 0.616235 -1.208073 32 1 0 -1.529127 -2.009811 1.028756 33 1 0 -0.369363 1.031719 1.173152 34 1 0 -1.842805 0.403444 1.948679 35 1 0 -0.146166 -2.103361 -1.697944 36 1 0 -1.793764 -2.677193 -1.363965 37 1 0 -0.405029 -3.482881 -0.612475 38 1 0 -1.058663 1.234914 -1.317611 39 1 0 -2.798059 0.078629 -2.523536 40 1 0 -5.985817 -1.448912 0.941740 41 1 0 -5.195628 -0.296166 -3.123570 42 1 0 -3.545590 2.261316 2.298599 43 1 0 3.084232 -1.338181 3.204187 44 1 0 -2.700281 4.504338 -1.108309 45 1 0 5.100823 -0.914087 2.289255 46 1 0 3.102709 -0.136399 -1.433674 47 1 0 7.236269 -0.220367 1.300800 48 1 0 5.259431 0.559941 -2.442462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600771 4.267208 6.291881 0.000000 5 N 5.063955 3.606527 6.180724 2.932412 0.000000 6 N 2.560063 5.330483 8.709492 3.119715 4.806273 7 N 5.921075 4.728924 6.523126 2.774724 1.349457 8 N 7.144564 4.951841 6.341183 4.780281 2.188015 9 N 9.346241 12.843654 15.778279 9.539578 11.090138 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661518 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915801 4.088318 6.376616 2.815838 5.020146 15 C 1.747397 4.142896 7.830639 3.016978 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462166 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252689 9.966286 4.387396 5.651916 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133426 4.649723 21 C 5.945902 3.797048 6.067258 4.199745 1.341055 22 C 1.710911 6.002580 10.142559 5.127383 5.861581 23 C 7.490146 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631317 11.124445 5.184322 6.609301 25 C 7.062646 5.355859 6.576091 4.014754 2.087749 26 C 4.699993 8.716140 12.426205 6.546972 7.726571 27 C 4.971359 8.063113 11.067902 4.911025 6.703200 28 C 6.074219 9.991925 13.530337 7.470701 8.748330 29 C 6.288585 9.425720 12.288791 6.081278 7.855527 30 C 6.761531 10.315648 13.472684 7.274620 8.810129 31 C 8.186045 11.705945 14.731983 8.500244 10.048492 32 H 2.768400 2.334404 6.068544 3.302691 4.099465 33 H 3.267981 3.890440 7.435181 2.589534 2.072515 34 H 3.397288 2.305129 6.347015 3.353151 2.058671 35 H 4.379792 4.946724 6.931627 2.527980 5.188051 36 H 4.785272 3.898745 5.440787 3.102745 5.164745 37 H 3.825523 4.595563 7.061009 3.845089 5.932527 38 H 5.197548 4.597215 6.382299 0.976513 2.439875 39 H 6.458072 4.490934 4.495786 2.323011 3.850847 40 H 6.934184 2.570190 2.607899 5.836987 5.203043 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850918 3.421832 6.093942 4.874070 2.130738 43 H 2.446363 6.812722 11.102061 6.171104 6.684083 44 H 7.997378 6.357254 7.067216 4.608913 3.128953 45 H 4.430974 8.685662 12.661445 7.039112 7.961225 46 H 4.901270 7.447917 10.147244 3.990680 6.059864 47 H 6.773856 10.846981 14.522295 8.507042 9.648074 48 H 7.112381 9.906882 12.410762 6.241851 8.171039 6 7 8 9 10 6 N 0.000000 7 N 5.087356 0.000000 8 N 6.958237 2.252903 0.000000 9 N 7.607399 10.698798 12.696912 0.000000 10 C 3.226930 2.969654 4.486861 10.377520 0.000000 11 C 2.493709 4.447933 5.928604 10.043734 1.559975 12 C 3.579272 2.425268 3.605171 10.428652 1.545785 13 C 4.666531 3.410018 4.383521 11.818150 1.533410 14 C 3.019472 5.376202 7.008330 10.088766 2.549673 15 C 1.298095 4.884292 6.487264 8.866451 2.553124 16 C 5.517283 4.294069 4.653283 12.918542 2.574774 17 C 5.492393 3.693143 4.701730 12.209584 2.546597 18 C 1.376308 5.984715 7.752659 6.861462 4.433725 19 C 6.846915 5.213873 5.196286 14.214282 3.864318 20 C 6.827356 4.717728 5.237483 13.562337 3.841697 21 C 6.052004 2.196928 1.323246 12.283069 3.593650 22 C 2.313833 6.462463 7.935160 7.769894 4.806105 23 C 7.389033 5.365671 5.447601 14.484112 4.329446 24 C 2.452421 6.704187 8.605392 5.392099 5.544174 25 C 6.396806 1.322826 1.352472 11.742086 4.116344 26 C 3.741539 7.872297 9.663250 4.830548 6.828232 27 C 2.828039 6.526465 8.607412 4.831675 5.610344 28 C 4.875570 8.735144 10.594077 3.509015 7.928366 29 C 4.212728 7.539387 9.636796 3.509858 6.902626 30 C 5.068657 8.590298 10.586116 2.591064 7.965381 31 C 6.463134 9.723917 11.726034 1.162565 9.283263 32 H 3.327853 4.960026 6.081284 10.933325 2.142473 33 H 2.963538 2.729714 4.163199 9.454093 2.159293 34 H 4.058839 3.300632 3.916767 11.109273 2.193479 35 H 2.788127 5.285237 7.158650 9.303928 2.827149 36 H 4.057272 5.498993 6.957700 11.052924 2.764282 37 H 3.253083 6.381033 7.968079 10.129851 3.498754 38 H 3.782599 1.922945 4.052169 9.714886 1.932041 39 H 5.264604 3.544454 4.943683 11.507192 2.708017 40 H 7.579325 6.049205 5.749368 15.054177 4.727129 41 H 7.569099 5.295113 5.825802 13.971494 4.711786 42 H 6.403025 3.226026 2.152159 12.889615 4.002485 43 H 3.357720 7.319630 8.675943 7.741086 5.824845 44 H 7.100253 2.102367 2.149252 11.905143 4.950401 45 H 4.105067 8.272065 9.904678 5.631901 7.116559 46 H 2.446784 5.796837 7.957597 5.651584 4.833237 47 H 5.842280 9.678014 11.460605 3.491130 8.905636 48 H 4.842189 7.688828 9.846613 3.492782 7.233056 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485575 0.000000 16 C 3.156228 3.098079 1.395066 3.818044 4.486171 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444982 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742191 4.801620 2.440974 4.680281 6.167010 21 C 4.894827 2.531137 3.606650 6.109616 5.429631 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524920 24 C 4.937105 5.568907 7.040522 5.325691 3.581817 25 C 5.633713 3.474503 4.212385 6.559424 6.142381 26 C 6.166602 6.699152 8.332880 6.603233 4.727325 27 C 5.217130 5.830149 7.057425 5.365882 4.119317 28 C 7.357797 7.829668 9.436960 7.676775 5.974429 29 C 6.579120 7.097634 8.327148 6.637425 5.504344 30 C 7.539899 8.008536 9.439466 7.696293 6.304057 31 C 8.914088 9.331426 10.738662 9.001625 7.714350 32 H 1.094437 2.813850 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830703 4.230452 3.120607 35 H 2.164542 4.181928 3.539033 1.090978 2.742199 36 H 2.170719 4.235409 2.693894 1.093007 3.440646 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219682 2.408841 2.728674 3.779488 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941123 40 H 5.146288 5.084518 3.426270 5.612972 6.464291 41 H 5.626457 5.709688 3.426319 5.387839 7.025087 42 H 5.084487 2.870896 3.915540 6.385469 5.613510 43 H 4.945540 5.449207 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009888 7.274360 6.979282 45 H 6.353308 6.867875 8.598611 6.913297 4.857712 46 H 4.563714 5.238307 6.214056 4.601256 3.711203 47 H 8.297503 8.728328 10.419853 8.653556 6.871319 48 H 7.042619 7.535541 8.578698 6.964321 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638460 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738766 4.286971 6.822380 4.496004 4.968153 22 C 6.654564 7.289052 1.372883 8.007193 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792711 1.469597 9.263344 9.160905 25 C 4.872966 4.317716 7.249477 5.538851 5.043203 26 C 9.123301 9.148832 2.509596 10.488299 10.514159 27 C 8.115588 7.575788 2.480454 9.415101 8.945824 28 C 10.319257 10.143263 3.778282 11.676396 11.521169 29 C 9.436324 8.743960 3.759877 10.718585 10.103321 30 C 10.464980 9.967249 4.270427 11.786434 11.340181 31 C 11.810359 11.184775 5.698906 13.117169 12.547710 32 H 2.737013 3.852670 4.305993 3.966690 4.819041 33 H 4.135342 4.487780 3.623212 5.466239 5.743389 34 H 2.891721 4.125676 4.780392 4.168579 5.119713 35 H 4.551929 3.838219 4.086940 5.570427 4.988466 36 H 3.353746 2.998932 5.341287 4.134720 3.840109 37 H 4.532378 4.627628 4.294392 5.493423 5.571664 38 H 4.015976 2.897300 4.925026 5.070324 4.216760 39 H 3.351529 1.084177 6.603573 3.866747 2.148513 40 H 2.152476 3.866009 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668804 4.780935 7.095485 4.354119 5.341684 43 H 7.573028 8.328273 2.219346 8.915061 9.581340 44 H 5.759228 4.866046 7.954516 6.319975 5.496435 45 H 9.244685 9.539172 2.743428 10.612918 10.879288 46 H 7.354751 6.617998 2.667358 8.608581 7.975685 47 H 11.249573 11.172447 4.654133 12.615850 12.549393 48 H 9.777712 8.828055 4.627650 11.004639 10.153452 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037203 8.844631 0.000000 24 C 7.818861 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589391 7.946434 0.000000 26 C 8.862962 3.025483 11.097321 1.402697 9.064245 27 C 7.984634 3.773953 9.757041 1.402233 7.758594 28 C 9.902630 4.408293 12.201457 2.424119 9.891031 29 C 9.121991 4.955585 10.990912 2.424830 8.704892 30 C 10.024465 5.215433 12.158396 2.801036 9.731417 31 C 11.251963 6.620270 13.428513 4.229534 10.809394 32 H 4.930828 4.211479 4.838605 5.685552 6.023372 33 H 3.202861 3.816512 6.126076 4.650501 3.870170 34 H 2.644789 4.594471 5.109623 6.045806 4.134127 35 H 6.391993 4.863344 5.725942 4.887796 6.513147 36 H 6.129257 5.779494 4.314446 6.389369 6.559637 37 H 6.991323 4.636312 5.930455 5.351460 7.578925 38 H 3.677036 5.657203 5.118489 5.617430 3.140620 39 H 4.676566 7.271162 3.372597 7.414520 4.264841 40 H 5.005818 8.508706 2.162030 9.979214 6.286150 41 H 5.754883 9.427750 2.144408 9.833105 5.510601 42 H 1.081211 6.934985 5.133614 8.207303 3.148502 43 H 7.603479 1.080668 9.816030 2.946977 8.462064 44 H 3.134424 8.477100 6.176312 8.510952 1.081432 45 H 9.013496 2.728765 11.340500 2.164408 9.441459 46 H 7.379927 4.038000 8.852402 2.146097 7.047725 47 H 10.755505 5.068601 13.191476 3.407417 10.804163 48 H 9.450227 5.897565 11.144746 3.408387 8.807389 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137922 8.072444 7.516553 8.388427 33 H 5.725530 4.966936 6.828991 6.204635 7.040091 34 H 7.068904 6.511051 8.290275 7.818723 8.626443 35 H 6.226410 4.672854 7.165445 5.859246 7.012563 36 H 7.684396 6.353371 8.742038 7.592898 8.706717 37 H 6.512743 5.538089 7.608104 6.788576 7.732885 38 H 6.938088 5.278478 7.794420 6.355078 7.544657 39 H 8.800238 7.018360 9.686729 8.094063 9.376968 40 H 11.145379 10.239265 12.382388 11.570173 12.582155 41 H 11.211818 9.487214 12.145813 10.566711 11.856794 42 H 9.183101 8.533649 10.303096 9.726899 10.555330 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627917 8.173401 10.343181 8.998671 10.058124 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357867 3.258345 0.000000 34 H 9.988473 2.601625 1.779663 0.000000 35 H 8.253825 3.058795 4.256963 4.739252 0.000000 36 H 9.985157 2.498109 4.714013 4.523974 1.776346 37 H 9.041048 2.475312 4.855033 4.871368 1.774353 38 H 8.712677 4.031751 2.592359 3.460473 3.481578 39 H 10.525760 4.311676 4.524649 4.584618 3.532027 40 H 13.939628 4.492690 6.144237 4.648624 6.441875 41 H 13.001248 5.798415 6.596812 6.120342 5.549363 42 H 11.829057 4.890925 3.587054 2.544329 6.824869 43 H 6.630527 5.144576 4.654980 5.374499 5.920460 44 H 11.039451 6.955054 4.764170 5.186305 7.108646 45 H 4.580028 6.837084 5.912257 7.075723 6.696493 46 H 4.596278 5.570201 4.496145 6.015799 3.807094 47 H 2.674027 8.950323 7.709062 9.123511 8.187703 48 H 2.674470 8.045962 6.706606 8.351548 6.071900 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980843 4.814773 0.000000 39 H 3.154008 4.697137 2.411794 0.000000 40 H 4.939459 6.139854 6.048508 4.950083 0.000000 41 H 4.509787 6.277785 4.766568 2.499769 4.298834 42 H 6.393132 7.164724 4.507248 5.345644 4.643444 43 H 6.815849 5.598355 6.650643 8.331596 9.348621 44 H 7.243033 8.325244 3.664403 4.647508 7.102016 45 H 7.999368 6.732989 7.454325 9.302730 11.181030 46 H 5.516877 4.917065 4.383034 6.004423 9.485072 47 H 9.730286 8.526081 8.819286 10.742564 13.283892 48 H 7.835162 7.195789 6.452844 8.072261 11.914022 41 42 43 44 45 41 H 0.000000 42 H 6.217978 0.000000 43 H 10.472935 7.598092 0.000000 44 H 5.773463 4.165658 9.284030 0.000000 45 H 11.648923 9.211066 2.254683 10.087616 0.000000 46 H 8.470163 7.992420 4.791072 7.437539 4.296215 47 H 13.195941 11.108682 4.702319 11.263288 2.453247 48 H 10.512140 10.144000 6.341845 8.983053 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501553081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3443 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3233 511. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003071 -0.000001949 2 9 0.000000435 -0.000002147 -0.000000281 3 9 -0.000000190 0.000001400 0.000000462 4 8 -0.000000303 0.000001387 0.000000614 5 7 0.000000221 -0.000000999 0.000002972 6 7 0.000000099 -0.000000318 -0.000001491 7 7 -0.000000229 0.000000287 0.000003630 8 7 -0.000000163 -0.000001043 0.000005180 9 7 -0.000000374 0.000002175 -0.000000830 10 6 -0.000000048 0.000000146 0.000000233 11 6 0.000000090 -0.000000428 -0.000001491 12 6 0.000000182 -0.000001240 0.000001432 13 6 -0.000000046 0.000000430 0.000000281 14 6 -0.000000095 0.000001016 -0.000002616 15 6 0.000000230 -0.000000879 -0.000001602 16 6 0.000000039 -0.000000661 -0.000000151 17 6 -0.000000411 0.000001872 0.000000606 18 6 0.000000276 -0.000001193 -0.000001629 19 6 0.000000156 -0.000000409 0.000000089 20 6 -0.000000415 0.000002253 0.000000688 21 6 0.000000241 -0.000001626 0.000003780 22 6 0.000000534 -0.000002551 -0.000001919 23 6 -0.000000365 0.000001058 0.000000363 24 6 0.000000139 -0.000000445 -0.000001433 25 6 -0.000000075 0.000000405 0.000005029 26 6 0.000000281 -0.000001288 -0.000001686 27 6 -0.000000190 0.000001046 -0.000001045 28 6 0.000000211 -0.000000632 -0.000001453 29 6 -0.000000403 0.000001733 -0.000000868 30 6 -0.000000160 0.000000935 -0.000001150 31 6 -0.000000281 0.000001586 -0.000000885 32 1 0.000000313 -0.000001230 -0.000001856 33 1 0.000000222 -0.000001399 0.000001337 34 1 0.000000469 -0.000002277 0.000000938 35 1 -0.000000318 0.000001903 -0.000002264 36 1 -0.000000203 0.000001486 -0.000002532 37 1 -0.000000033 0.000000668 -0.000003779 38 1 -0.000000365 0.000001434 0.000001734 39 1 -0.000000562 0.000002784 0.000000820 40 1 0.000000255 -0.000001296 -0.000000209 41 1 -0.000000713 0.000003378 0.000000924 42 1 0.000000491 -0.000002755 0.000003440 43 1 0.000000764 -0.000003578 -0.000002130 44 1 -0.000000399 0.000001169 0.000005846 45 1 0.000000565 -0.000002450 -0.000002131 46 1 -0.000000304 0.000001700 -0.000000745 47 1 0.000000314 -0.000001264 -0.000001800 48 1 -0.000000563 0.000002929 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005846 RMS 0.000001598 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 0.000000039 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 21 22 114 DE= 7.14D-11 DEPred=-3.15D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00092 0.00127 0.00319 0.00363 0.00524 Eigenvalues --- 0.00579 0.00985 0.01246 0.01511 0.01553 Eigenvalues --- 0.01823 0.01936 0.01974 0.02076 0.02084 Eigenvalues --- 0.02137 0.02150 0.02173 0.02178 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02261 0.02271 0.02277 0.02310 0.02485 Eigenvalues --- 0.02522 0.02611 0.02944 0.03892 0.04343 Eigenvalues --- 0.04872 0.04975 0.05523 0.05621 0.05697 Eigenvalues --- 0.05891 0.05952 0.06638 0.06753 0.07041 Eigenvalues --- 0.07319 0.08245 0.08631 0.09446 0.12388 Eigenvalues --- 0.14754 0.15191 0.15741 0.15958 0.15981 Eigenvalues --- 0.16003 0.16005 0.16013 0.16017 0.16019 Eigenvalues --- 0.16062 0.16102 0.16189 0.17133 0.17467 Eigenvalues --- 0.17937 0.18903 0.20656 0.22050 0.22310 Eigenvalues --- 0.22760 0.23019 0.23426 0.23943 0.24265 Eigenvalues --- 0.24381 0.24676 0.24895 0.25009 0.25040 Eigenvalues --- 0.25222 0.25820 0.26001 0.26768 0.27707 Eigenvalues --- 0.28345 0.28936 0.29624 0.30400 0.31162 Eigenvalues --- 0.32887 0.33095 0.34170 0.34460 0.34542 Eigenvalues --- 0.34566 0.34631 0.34828 0.35144 0.35383 Eigenvalues --- 0.35404 0.35452 0.35481 0.35504 0.35566 Eigenvalues --- 0.35598 0.35686 0.35758 0.36065 0.36113 Eigenvalues --- 0.36450 0.41317 0.42449 0.42496 0.42872 Eigenvalues --- 0.42998 0.44405 0.45148 0.45697 0.46520 Eigenvalues --- 0.46791 0.47367 0.47616 0.47722 0.48003 Eigenvalues --- 0.49029 0.49377 0.50161 0.50400 0.53134 Eigenvalues --- 0.53471 0.54541 0.56320 0.57592 0.62151 Eigenvalues --- 0.64256 0.66976 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.29590836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55099 0.44901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 -0.00000 2.50057 R14 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 -0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 0.00000 -0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 -0.00000 0.00000 0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 -0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 -0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 -0.00000 0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 0.00000 1.89978 A34 1.89660 0.00000 -0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 -0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 -0.00000 0.00000 0.00000 1.98252 A37 2.10951 0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 -0.00000 0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 -0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 -0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 -0.00000 -0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 -0.00000 0.00000 2.06904 A61 2.08504 0.00000 -0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 0.00000 -0.00000 0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 0.00000 2.00230 A67 2.12290 0.00000 -0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 -0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 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D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.901148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702345 2.570465 2 9 0 -3.564996 -1.114175 1.737625 3 9 0 -6.999098 -1.095558 -1.435146 4 8 0 -0.862145 0.280412 -1.255498 5 7 0 -2.126947 2.034443 0.725081 6 7 0 1.548479 -1.023541 0.234882 7 7 0 -1.823591 2.734434 -0.388033 8 7 0 -3.505502 3.733555 0.729333 9 7 0 8.645254 0.941873 -1.674425 10 6 0 -1.552605 -0.212118 -0.136556 11 6 0 -0.885705 -1.564380 0.263638 12 6 0 -1.427509 0.802196 1.023172 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803192 -2.516045 -0.930995 15 6 0 0.477800 -1.384750 0.873806 16 6 0 -3.962325 -0.889771 0.466349 17 6 0 -3.505769 -0.248693 -1.770253 18 6 0 2.649115 -0.969162 1.059424 19 6 0 -5.297604 -1.112381 0.175624 20 6 0 -4.837414 -0.458846 -2.113369 21 6 0 -3.131510 2.640538 1.374643 22 6 0 2.401408 -1.305545 2.367206 23 6 0 -5.712468 -0.887610 -1.128196 24 6 0 3.944252 -0.567406 0.492920 25 6 0 -2.680137 3.741452 -0.342064 26 6 0 5.121808 -0.587485 1.254839 27 6 0 4.012597 -0.151066 -0.844333 28 6 0 6.331134 -0.200164 0.703345 29 6 0 5.217104 0.237902 -1.407375 30 6 0 6.385648 0.216269 -0.634572 31 6 0 7.631337 0.616214 -1.208081 32 1 0 -1.529125 -2.009812 1.028748 33 1 0 -0.369367 1.031719 1.173162 34 1 0 -1.842807 0.403436 1.948685 35 1 0 -0.146162 -2.103344 -1.697953 36 1 0 -1.793760 -2.677181 -1.363978 37 1 0 -0.405025 -3.482871 -0.612492 38 1 0 -1.058666 1.234928 -1.317600 39 1 0 -2.798057 0.078646 -2.523533 40 1 0 -5.985817 -1.448922 0.941728 41 1 0 -5.195624 -0.296149 -3.123574 42 1 0 -3.545602 2.261297 2.298613 43 1 0 3.084231 -1.338183 3.204184 44 1 0 -2.700295 4.504346 -1.108277 45 1 0 5.100808 -0.913982 2.289285 46 1 0 3.102730 -0.136499 -1.433707 47 1 0 7.236255 -0.220277 1.300826 48 1 0 5.259455 0.559829 -2.442498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063949 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119717 4.806280 7 N 5.921069 4.728922 6.523125 2.774725 1.349457 8 N 7.144558 4.951835 6.341176 4.780280 2.188015 9 N 9.346242 12.843661 15.778280 9.539584 11.090160 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088318 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830639 3.016978 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252692 9.966286 4.387396 5.651920 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945896 3.797043 6.067253 4.199744 1.341055 22 C 1.710911 6.002581 10.142559 5.127380 5.861578 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631321 11.124446 5.184324 6.609310 25 C 7.062640 5.355856 6.576087 4.014755 2.087750 26 C 4.699993 8.716137 12.426202 6.546963 7.726551 27 C 4.971360 8.063126 11.067906 4.911043 6.703246 28 C 6.074220 9.991925 13.530335 7.470695 8.748319 29 C 6.288586 9.425733 12.288795 6.081295 7.855573 30 C 6.761532 10.315654 13.472685 7.274625 8.810147 31 C 8.186046 11.705952 14.731984 8.500250 10.048512 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267975 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946724 6.931625 2.527982 5.188052 36 H 4.785275 3.898744 5.440785 3.102745 5.164744 37 H 3.825527 4.595562 7.061007 3.845090 5.932526 38 H 5.197545 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850848 40 H 6.934185 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754068 5.446153 42 H 5.850911 3.421825 6.093937 4.874069 2.130738 43 H 2.446362 6.812723 11.102061 6.171101 6.684080 44 H 7.997372 6.357251 7.067211 4.608913 3.128953 45 H 4.430975 8.685653 12.661441 7.039096 7.961180 46 H 4.901271 7.447938 10.147252 3.990715 6.059940 47 H 6.773856 10.846976 14.522291 8.507030 9.648046 48 H 7.112382 9.906900 12.410769 6.241878 8.171106 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698822 12.696945 0.000000 10 C 3.226933 2.969654 4.486859 10.377527 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428667 1.545785 13 C 4.666532 3.410017 4.383517 11.818155 1.533410 14 C 3.019469 5.376203 7.008328 10.088757 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294067 4.653277 12.918548 2.574774 17 C 5.492393 3.693143 4.701726 12.209586 2.546597 18 C 1.376308 5.984719 7.752665 6.861463 4.433726 19 C 6.846916 5.213872 5.196279 14.214286 3.864318 20 C 6.827356 4.717727 5.237477 13.562338 3.841697 21 C 6.052011 2.196928 1.323246 12.283096 3.593649 22 C 2.313833 6.462460 7.935158 7.769896 4.806103 23 C 7.389034 5.365670 5.447594 14.484114 4.329446 24 C 2.452421 6.704196 8.605404 5.392099 5.544177 25 C 6.396814 1.322826 1.352472 11.742117 4.116343 26 C 3.741541 7.872277 9.663229 4.830549 6.828225 27 C 2.828037 6.526516 8.607468 4.831675 5.610360 28 C 4.875571 8.735132 10.594066 3.509015 7.928361 29 C 4.212726 7.539438 9.636855 3.509858 6.902642 30 C 5.068657 8.590317 10.586141 2.591064 7.965387 31 C 6.463134 9.723940 11.726064 1.162565 9.283269 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963545 2.729714 4.163201 9.454111 2.159293 34 H 4.058843 3.300632 3.916767 11.109287 2.193480 35 H 2.788124 5.285240 7.158650 9.303919 2.827150 36 H 4.057270 5.498994 6.957696 11.052915 2.764282 37 H 3.253079 6.381034 7.968077 10.129838 3.498754 38 H 3.782604 1.922947 4.052169 9.714900 1.932041 39 H 5.264603 3.544454 4.943680 11.507194 2.708017 40 H 7.579327 6.049203 5.749360 15.054182 4.727129 41 H 7.569098 5.295113 5.825797 13.971493 4.711786 42 H 6.403031 3.226026 2.152159 12.889642 4.002482 43 H 3.357720 7.319628 8.675943 7.741089 5.824844 44 H 7.100260 2.102367 2.149253 11.905176 4.950400 45 H 4.105072 8.272018 9.904626 5.631900 7.116545 46 H 2.446779 5.796924 7.957687 5.651584 4.833266 47 H 5.842282 9.677984 11.460573 3.491130 8.905627 48 H 4.842186 7.688906 9.846701 3.492782 7.233079 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572703 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568914 7.040524 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699137 8.332875 6.603244 4.727327 27 C 5.217127 5.830184 7.057437 5.365861 4.119316 28 C 7.357798 7.829660 9.436957 7.676782 5.974430 29 C 6.579117 7.097667 8.327159 6.637404 5.504343 30 C 7.539898 8.008549 9.439470 7.696287 6.304057 31 C 8.914087 9.331441 10.738666 9.001617 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353314 6.867841 8.598600 6.913322 4.857716 46 H 4.563709 5.238365 6.214076 4.601216 3.711200 47 H 8.297506 8.728308 10.419845 8.653571 6.871321 48 H 7.042615 7.535589 8.578715 6.964290 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286968 6.822384 4.495999 4.968150 22 C 6.654564 7.289050 1.372883 8.007193 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792711 1.469597 9.263346 9.160905 25 C 4.872963 4.317714 7.249481 5.538847 5.043200 26 C 9.123297 9.148827 2.509597 10.488296 10.514155 27 C 8.115599 7.575796 2.480454 9.415109 8.945830 28 C 10.319255 10.143259 3.778283 11.676395 11.521166 29 C 9.436335 8.743968 3.759877 10.718594 10.103327 30 C 10.464984 9.967251 4.270428 11.786438 11.340182 31 C 11.810364 11.184777 5.698907 13.117172 12.547711 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780394 4.168582 5.119715 35 H 4.551929 3.838218 4.086938 5.570426 4.988465 36 H 3.353745 2.998931 5.341286 4.134718 3.840107 37 H 4.532377 4.627627 4.294392 5.493421 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668798 4.780932 7.095489 4.354113 5.341679 43 H 7.573028 8.328272 2.219346 8.915061 9.581339 44 H 5.759224 4.866043 7.954521 6.319971 5.496432 45 H 9.244677 9.539163 2.743429 10.612912 10.879281 46 H 7.354769 6.618014 2.667357 8.608595 7.975696 47 H 11.249567 11.172440 4.654134 12.615846 12.549387 48 H 9.777728 8.828068 4.627650 11.004652 10.153462 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037199 8.844631 0.000000 24 C 7.818872 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589388 7.946445 0.000000 26 C 8.862942 3.025482 11.097318 1.402697 9.064223 27 C 7.984684 3.773955 9.757047 1.402233 7.758651 28 C 9.902620 4.408293 12.201454 2.424119 9.891018 29 C 9.122042 4.955587 10.990918 2.424830 8.704951 30 C 10.024487 5.215434 12.158398 2.801036 9.731441 31 C 11.251988 6.620271 13.428515 4.229534 10.809422 32 H 4.930825 4.211479 4.838605 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650509 3.870171 34 H 2.644789 4.594468 5.109626 6.045811 4.134127 35 H 6.391992 4.863344 5.725940 4.887793 6.513149 36 H 6.129253 5.779495 4.314444 6.389366 6.559635 37 H 6.991320 4.636315 5.930454 5.351456 7.578925 38 H 3.677036 5.657201 5.118488 5.617436 3.140621 39 H 4.676565 7.271159 3.372597 7.414520 4.264840 40 H 5.005813 8.508707 2.162030 9.979217 6.286146 41 H 5.754880 9.427749 2.144408 9.833104 5.510598 42 H 1.081211 6.934983 5.133609 8.207313 3.148502 43 H 7.603478 1.080668 9.816030 2.946978 8.462063 44 H 3.134424 8.477098 6.176307 8.510964 1.081432 45 H 9.013448 2.728763 11.340494 2.164408 9.441407 46 H 7.380008 4.038002 8.852414 2.146097 7.047818 47 H 10.755477 5.068601 13.191471 3.407417 10.804130 48 H 9.450302 5.897568 11.144756 3.408387 8.807478 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725512 4.966978 6.828981 6.204674 7.040106 34 H 7.068890 6.511081 8.290267 7.818752 8.626455 35 H 6.226421 4.672830 7.165452 5.859224 7.012555 36 H 7.684406 6.353351 8.742044 7.592879 8.706710 37 H 6.512761 5.538055 7.608116 6.788544 7.732876 38 H 6.938075 5.278510 7.794412 6.355110 7.544668 39 H 8.800232 7.018368 9.686723 8.094071 9.376969 40 H 11.145377 10.239274 12.382387 11.570182 12.582159 41 H 11.211814 9.487219 12.145809 10.566715 11.856794 42 H 9.183082 8.533696 10.303086 9.726947 10.555351 43 H 2.918083 4.319907 4.253430 5.319743 5.296388 44 H 9.627894 8.173460 10.343167 8.998734 10.058149 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357884 3.258345 0.000000 34 H 9.988486 2.601624 1.779663 0.000000 35 H 8.253816 3.058795 4.256964 4.739253 0.000000 36 H 9.985149 2.498109 4.714013 4.523974 1.776346 37 H 9.041037 2.475312 4.855034 4.871367 1.774353 38 H 8.712690 4.031751 2.592359 3.460473 3.481579 39 H 10.525762 4.311676 4.524648 4.584619 3.532027 40 H 13.939633 4.492691 6.144238 4.648626 6.441874 41 H 13.001248 5.798416 6.596812 6.120344 5.549361 42 H 11.829081 4.890921 3.587056 2.544328 6.824867 43 H 6.630530 5.144576 4.654978 5.374497 5.920460 44 H 11.039482 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837091 5.912216 7.075689 6.696517 46 H 4.596278 5.570195 4.496216 6.015849 3.807047 47 H 2.674027 8.950327 7.709039 9.123492 8.187716 48 H 2.674470 8.045957 6.706662 8.351591 6.071865 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154008 4.697136 2.411792 0.000000 40 H 4.939457 6.139852 6.048506 4.950083 0.000000 41 H 4.509786 6.277783 4.766566 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345641 4.643438 43 H 6.815850 5.598357 6.650641 8.331594 9.348622 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999391 6.733030 7.454298 9.302720 11.181025 46 H 5.516842 4.917006 4.383094 6.004440 9.485085 47 H 9.730299 8.526105 8.819268 10.742555 13.283889 48 H 7.835131 7.195741 6.452892 8.072274 11.914034 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598091 0.000000 44 H 5.773460 4.165658 9.284029 0.000000 45 H 11.648917 9.211019 2.254677 10.087562 0.000000 46 H 8.470172 7.992493 4.791077 7.437637 4.296215 47 H 13.195934 11.108655 4.702317 11.263253 2.453246 48 H 10.512147 10.144070 6.341850 8.983150 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498862679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000002934 -0.000002039 2 9 0.000000422 -0.000002115 -0.000000406 3 9 -0.000000315 0.000001387 0.000000432 4 8 -0.000000279 0.000001389 0.000000601 5 7 0.000000165 -0.000000947 0.000002849 6 7 0.000000082 -0.000000258 -0.000001395 7 7 -0.000000213 0.000000370 0.000003680 8 7 0.000000072 -0.000000902 0.000005066 9 7 -0.000000388 0.000002179 -0.000000799 10 6 -0.000000011 0.000000079 0.000000226 11 6 0.000000141 -0.000000351 -0.000001462 12 6 0.000000201 -0.000001223 0.000001322 13 6 -0.000000102 0.000000415 0.000000273 14 6 -0.000000135 0.000001011 -0.000002590 15 6 0.000000221 -0.000000999 -0.000001589 16 6 0.000000169 -0.000000700 0.000000061 17 6 -0.000000411 0.000001891 0.000000586 18 6 0.000000304 -0.000001142 -0.000001594 19 6 0.000000056 -0.000000393 0.000000017 20 6 -0.000000475 0.000002229 0.000000671 21 6 0.000000238 -0.000001706 0.000003822 22 6 0.000000593 -0.000002640 -0.000001964 23 6 -0.000000184 0.000001088 0.000000382 24 6 0.000000105 -0.000000469 -0.000001460 25 6 -0.000000227 0.000000262 0.000005037 26 6 0.000000327 -0.000001292 -0.000001754 27 6 -0.000000166 0.000001084 -0.000000979 28 6 0.000000176 -0.000000622 -0.000001619 29 6 -0.000000301 0.000001763 -0.000000780 30 6 -0.000000143 0.000000907 -0.000001102 31 6 -0.000000367 0.000001579 -0.000000897 32 1 0.000000302 -0.000001253 -0.000001855 33 1 0.000000234 -0.000001376 0.000001364 34 1 0.000000425 -0.000002315 0.000000987 35 1 -0.000000312 0.000001913 -0.000002277 36 1 -0.000000229 0.000001473 -0.000002556 37 1 -0.000000023 0.000000660 -0.000003791 38 1 -0.000000339 0.000001442 0.000001760 39 1 -0.000000570 0.000002770 0.000000825 40 1 0.000000266 -0.000001294 -0.000000187 41 1 -0.000000694 0.000003375 0.000000949 42 1 0.000000428 -0.000002777 0.000003535 43 1 0.000000780 -0.000003587 -0.000002127 44 1 -0.000000397 0.000001136 0.000005880 45 1 0.000000551 -0.000002489 -0.000002093 46 1 -0.000000319 0.000001726 -0.000000762 47 1 0.000000295 -0.000001287 -0.000001800 48 1 -0.000000578 0.000002945 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005880 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000020 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 21 22 115 DE= -2.41D-11 DEPred=-1.90D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00065 0.00235 0.00318 0.00357 0.00538 Eigenvalues --- 0.00572 0.00988 0.01258 0.01506 0.01556 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02150 0.02172 0.02177 0.02196 Eigenvalues --- 0.02202 0.02209 0.02212 0.02240 0.02253 Eigenvalues --- 0.02264 0.02274 0.02278 0.02310 0.02485 Eigenvalues --- 0.02522 0.02611 0.02943 0.03901 0.04344 Eigenvalues --- 0.04890 0.04975 0.05517 0.05619 0.05692 Eigenvalues --- 0.05888 0.05956 0.06657 0.06760 0.07060 Eigenvalues --- 0.07263 0.08278 0.08596 0.09460 0.12361 Eigenvalues --- 0.14539 0.15100 0.15822 0.15961 0.15981 Eigenvalues --- 0.16003 0.16005 0.16013 0.16016 0.16020 Eigenvalues --- 0.16062 0.16096 0.16195 0.17113 0.17479 Eigenvalues --- 0.17953 0.18926 0.20522 0.22019 0.22264 Eigenvalues --- 0.22760 0.22869 0.23423 0.23975 0.24219 Eigenvalues --- 0.24328 0.24658 0.24882 0.25009 0.25037 Eigenvalues --- 0.25242 0.25820 0.26000 0.26783 0.27593 Eigenvalues --- 0.28368 0.28795 0.29623 0.30330 0.31206 Eigenvalues --- 0.32928 0.33095 0.33926 0.34457 0.34522 Eigenvalues --- 0.34564 0.34642 0.34834 0.35131 0.35400 Eigenvalues --- 0.35410 0.35468 0.35482 0.35487 0.35570 Eigenvalues --- 0.35616 0.35681 0.35738 0.36062 0.36080 Eigenvalues --- 0.36361 0.41297 0.42443 0.42466 0.42860 Eigenvalues --- 0.43006 0.44248 0.45093 0.45697 0.46502 Eigenvalues --- 0.46778 0.47313 0.47617 0.47722 0.47995 Eigenvalues --- 0.48978 0.49356 0.49790 0.50487 0.53179 Eigenvalues --- 0.53474 0.54397 0.56339 0.57594 0.62062 Eigenvalues --- 0.64303 0.66972 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.76873633D-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: 0.58858 0.41142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.262064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702331 2.570471 2 9 0 -3.564998 -1.114175 1.737625 3 9 0 -6.999095 -1.095565 -1.435152 4 8 0 -0.862144 0.280414 -1.255494 5 7 0 -2.126952 2.034445 0.725081 6 7 0 1.548480 -1.023540 0.234884 7 7 0 -1.823594 2.734436 -0.388032 8 7 0 -3.505511 3.733553 0.729327 9 7 0 8.645256 0.941864 -1.674431 10 6 0 -1.552605 -0.212116 -0.136553 11 6 0 -0.885704 -1.564377 0.263643 12 6 0 -1.427513 0.802199 1.023174 13 6 0 -3.028600 -0.454410 -0.474304 14 6 0 -0.803190 -2.516044 -0.930989 15 6 0 0.477801 -1.384745 0.873811 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505766 -0.248695 -1.770254 18 6 0 2.649116 -0.969158 1.059425 19 6 0 -5.297604 -1.112385 0.175621 20 6 0 -4.837410 -0.458850 -2.113371 21 6 0 -3.131520 2.640537 1.374638 22 6 0 2.401410 -1.305533 2.367210 23 6 0 -5.712466 -0.887615 -1.128200 24 6 0 3.944254 -0.567406 0.492920 25 6 0 -2.680142 3.741452 -0.342067 26 6 0 5.121813 -0.587506 1.254832 27 6 0 4.012595 -0.151048 -0.844328 28 6 0 6.331140 -0.200187 0.703336 29 6 0 5.217102 0.237918 -1.407371 30 6 0 6.385650 0.216265 -0.634575 31 6 0 7.631339 0.616207 -1.208085 32 1 0 -1.529123 -2.009809 1.028753 33 1 0 -0.369371 1.031724 1.173166 34 1 0 -1.842812 0.403439 1.948687 35 1 0 -0.146162 -2.103343 -1.697947 36 1 0 -1.793758 -2.677182 -1.363970 37 1 0 -0.405021 -3.482868 -0.612484 38 1 0 -1.058666 1.234930 -1.317597 39 1 0 -2.798054 0.078646 -2.523533 40 1 0 -5.985817 -1.448927 0.941724 41 1 0 -5.195619 -0.296154 -3.123577 42 1 0 -3.545613 2.261295 2.298607 43 1 0 3.084232 -1.338166 3.204187 44 1 0 -2.700299 4.504345 -1.108280 45 1 0 5.100816 -0.914020 2.289273 46 1 0 3.102725 -0.136465 -1.433697 47 1 0 7.236264 -0.220317 1.300812 48 1 0 5.259450 0.559860 -2.442490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600764 4.267208 6.291880 0.000000 5 N 5.063946 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330489 8.709492 3.119717 4.806284 7 N 5.921065 4.728923 6.523126 2.774725 1.349457 8 N 7.144556 4.951835 6.341173 4.780279 2.188015 9 N 9.346242 12.843665 15.778279 9.539585 11.090169 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252696 9.966286 4.387394 5.651924 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649722 21 C 5.945895 3.797042 6.067249 4.199743 1.341055 22 C 1.710911 6.002585 10.142560 5.127377 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631324 11.124445 5.184323 6.609316 25 C 7.062636 5.355857 6.576086 4.014754 2.087750 26 C 4.699993 8.716144 12.426204 6.546966 7.726568 27 C 4.971360 8.063127 11.067903 4.911038 6.703242 28 C 6.074220 9.991931 13.530336 7.470698 8.748335 29 C 6.288586 9.425733 12.288792 6.081291 7.855571 30 C 6.761532 10.315658 13.472684 7.274625 8.810155 31 C 8.186046 11.705956 14.731983 8.500251 10.048521 32 H 2.768402 2.334405 6.068547 3.302691 4.099464 33 H 3.267971 3.890441 7.435181 2.589533 2.072515 34 H 3.397281 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946722 6.931621 2.527982 5.188052 36 H 4.785276 3.898741 5.440782 3.102748 5.164744 37 H 3.825530 4.595561 7.061006 3.845090 5.932526 38 H 5.197540 4.597214 6.382298 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934188 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446152 42 H 5.850911 3.421823 6.093931 4.874067 2.130738 43 H 2.446362 6.812727 11.102063 6.171098 6.684079 44 H 7.997368 6.357252 7.067211 4.608913 3.128953 45 H 4.430974 8.685662 12.661443 7.039101 7.961204 46 H 4.901271 7.447935 10.147247 3.990705 6.059924 47 H 6.773856 10.846984 14.522293 8.507035 9.648069 48 H 7.112381 9.906899 12.410765 6.241872 8.171098 6 7 8 9 10 6 N 0.000000 7 N 5.087366 0.000000 8 N 6.958250 2.252903 0.000000 9 N 7.607399 10.698829 12.696957 0.000000 10 C 3.226934 2.969655 4.486858 10.377529 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579282 2.425268 3.605171 10.428675 1.545785 13 C 4.666533 3.410018 4.383515 11.818156 1.533410 14 C 3.019467 5.376204 7.008327 10.088755 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294069 4.653276 12.918550 2.574774 17 C 5.492392 3.693144 4.701723 12.209585 2.546597 18 C 1.376308 5.984720 7.752670 6.861463 4.433727 19 C 6.846917 5.213874 5.196277 14.214287 3.864318 20 C 6.827355 4.717728 5.237474 13.562336 3.841697 21 C 6.052016 2.196928 1.323246 12.283109 3.593647 22 C 2.313833 6.462458 7.935160 7.769895 4.806103 23 C 7.389033 5.365671 5.447591 14.484113 4.329446 24 C 2.452421 6.704200 8.605413 5.392099 5.544179 25 C 6.396817 1.322826 1.352472 11.742127 4.116343 26 C 3.741541 7.872292 9.663251 4.830549 6.828230 27 C 2.828038 6.526509 8.607463 4.831675 5.610358 28 C 4.875571 8.735147 10.594088 3.509015 7.928366 29 C 4.212727 7.539433 9.636852 3.509857 6.902640 30 C 5.068657 8.590323 10.586152 2.591064 7.965389 31 C 6.463134 9.723947 11.726075 1.162565 9.283271 32 H 3.327852 4.960026 6.081280 10.933324 2.142473 33 H 2.963552 2.729713 4.163201 9.454120 2.159293 34 H 4.058849 3.300632 3.916767 11.109296 2.193480 35 H 2.788122 5.285240 7.158648 9.303917 2.827149 36 H 4.057268 5.498996 6.957694 11.052913 2.764282 37 H 3.253075 6.381035 7.968076 10.129832 3.498754 38 H 3.782604 1.922947 4.052168 9.714902 1.932041 39 H 5.264602 3.544455 4.943676 11.507191 2.708017 40 H 7.579328 6.049205 5.749358 15.054184 4.727129 41 H 7.569097 5.295114 5.825793 13.971490 4.711786 42 H 6.403037 3.226026 2.152159 12.889656 4.002481 43 H 3.357720 7.319624 8.675943 7.741088 5.824843 44 H 7.100263 2.102367 2.149252 11.905185 4.950400 45 H 4.105070 8.272040 9.904657 5.631901 7.116552 46 H 2.446781 5.796904 7.957668 5.651584 4.833259 47 H 5.842281 9.678005 11.460603 3.491130 8.905633 48 H 4.842188 7.688894 9.846689 3.492782 7.233075 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444989 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894824 2.531137 3.606644 6.109612 5.429633 22 C 3.911152 4.572704 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568919 7.040524 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166603 6.699151 8.332879 6.603237 4.727326 27 C 5.217128 5.830181 7.057434 5.365864 4.119317 28 C 7.357797 7.829673 9.436960 7.676776 5.974430 29 C 6.579118 7.097667 8.327157 6.637407 5.504343 30 C 7.539898 8.008556 9.439470 7.696284 6.304057 31 C 8.914087 9.331448 10.738667 9.001615 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639793 4.941121 40 H 5.146288 5.084519 3.426270 5.612968 6.464294 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915532 6.385464 5.613512 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353311 6.867860 8.598606 6.913310 4.857714 46 H 4.563711 5.238354 6.214070 4.601226 3.711201 47 H 8.297504 8.728325 10.419850 8.653561 6.871320 48 H 7.042617 7.535584 8.578711 6.964296 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286965 6.822390 4.495997 4.968146 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792710 1.469597 9.263347 9.160904 25 C 4.872963 4.317712 7.249484 5.538847 5.043199 26 C 9.123302 9.148829 2.509596 10.488300 10.514156 27 C 8.115598 7.575792 2.480454 9.415108 8.945826 28 C 10.319260 10.143260 3.778282 11.676398 11.521166 29 C 9.436334 8.743964 3.759877 10.718592 10.103323 30 C 10.464986 9.967250 4.270427 11.786439 11.340181 31 C 11.810366 11.184776 5.698907 13.117173 12.547709 32 H 2.737015 3.852672 4.305993 3.966692 4.819044 33 H 4.135343 4.487780 3.623221 5.466240 5.743389 34 H 2.891723 4.125678 4.780400 4.168582 5.119715 35 H 4.551926 3.838215 4.086938 5.570423 4.988461 36 H 3.353741 2.998931 5.341285 4.134715 3.840106 37 H 4.532376 4.627627 4.294389 5.493420 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668794 4.780927 7.095497 4.354108 5.341674 43 H 7.573030 8.328271 2.219346 8.915064 9.581339 44 H 5.759225 4.866043 7.954523 6.319972 5.496431 45 H 9.244684 9.539166 2.743428 10.612917 10.879283 46 H 7.354765 6.618007 2.667358 8.608591 7.975690 47 H 11.249573 11.172442 4.654133 12.615850 12.549389 48 H 9.777725 8.828062 4.627650 11.004648 10.153456 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037195 8.844632 0.000000 24 C 7.818880 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589387 7.946451 0.000000 26 C 8.862963 3.025482 11.097320 1.402697 9.064241 27 C 7.984681 3.773954 9.757044 1.402233 7.758644 28 C 9.902641 4.408293 12.201456 2.424119 9.891036 29 C 9.122041 4.955586 10.990915 2.424830 8.704946 30 C 10.024497 5.215434 12.158397 2.801036 9.731449 31 C 11.252000 6.620271 13.428514 4.229534 10.809431 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202863 3.816509 6.126076 4.650517 3.870171 34 H 2.644789 4.594471 5.109626 6.045818 4.134127 35 H 6.391991 4.863345 5.725936 4.887791 6.513148 36 H 6.129251 5.779495 4.314442 6.389364 6.559636 37 H 6.991319 4.636315 5.930453 5.351451 7.578925 38 H 3.677035 5.657197 5.118488 5.617436 3.140621 39 H 4.676561 7.271158 3.372597 7.414518 4.264838 40 H 5.005811 8.508710 2.162030 9.979219 6.286146 41 H 5.754876 9.427748 2.144408 9.833102 5.510597 42 H 1.081211 6.934988 5.133604 8.207324 3.148502 43 H 7.603480 1.080668 9.816031 2.946978 8.462060 44 H 3.134424 8.477096 6.176308 8.510968 1.081432 45 H 9.013478 2.728764 11.340498 2.164408 9.441434 46 H 7.379992 4.038001 8.852408 2.146097 7.047797 47 H 10.755505 5.068601 13.191474 3.407417 10.804156 48 H 9.450294 5.897567 11.144751 3.408387 8.807465 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072445 7.516551 8.388427 33 H 5.725529 4.966976 6.828997 6.204674 7.040114 34 H 7.068904 6.511081 8.290281 7.818754 8.626463 35 H 6.226414 4.672834 7.165445 5.859227 7.012553 36 H 7.684400 6.353354 8.742038 7.592882 8.706708 37 H 6.512748 5.538060 7.608104 6.788547 7.732871 38 H 6.938082 5.278503 7.794419 6.355104 7.544669 39 H 8.800232 7.018363 9.686723 8.094066 9.376967 40 H 11.145382 10.239273 12.382391 11.570181 12.582161 41 H 11.211813 9.487214 12.145808 10.566710 11.856791 42 H 9.183105 8.533695 10.303109 9.726948 10.555363 43 H 2.918084 4.319905 4.253430 5.319742 5.296386 44 H 9.627912 8.173451 10.343185 8.998727 10.058156 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357893 3.258344 0.000000 34 H 9.988494 2.601623 1.779663 0.000000 35 H 8.253814 3.058795 4.256966 4.739253 0.000000 36 H 9.985148 2.498108 4.714014 4.523973 1.776346 37 H 9.041032 2.475312 4.855035 4.871368 1.774353 38 H 8.712692 4.031751 2.592358 3.460473 3.481580 39 H 10.525759 4.311677 4.524648 4.584618 3.532025 40 H 13.939634 4.492692 6.144238 4.648626 6.441871 41 H 13.001245 5.798418 6.596812 6.120344 5.549358 42 H 11.829094 4.890919 3.587057 2.544329 6.824865 43 H 6.630528 5.144577 4.654976 5.374498 5.920462 44 H 11.039490 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837087 5.912239 7.075710 6.696506 46 H 4.596277 5.570197 4.496203 6.015841 3.807060 47 H 2.674027 8.950325 7.709059 9.123510 8.187708 48 H 2.674470 8.045959 6.706657 8.351588 6.071872 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154010 4.697137 2.411793 0.000000 40 H 4.939453 6.139850 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393123 7.164718 4.507246 5.345637 4.643433 43 H 6.815851 5.598359 6.650636 8.331592 9.348626 44 H 7.243033 8.325244 3.664403 4.647506 7.102013 45 H 7.999380 6.733010 7.454308 9.302722 11.181031 46 H 5.516851 4.917020 4.383078 6.004432 9.485081 47 H 9.730290 8.526088 8.819278 10.742557 13.283895 48 H 7.835138 7.195749 6.452882 8.072267 11.914032 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472933 7.598095 0.000000 44 H 5.773459 4.165658 9.284025 0.000000 45 H 11.648918 9.211051 2.254680 10.087589 0.000000 46 H 8.470165 7.992480 4.791075 7.437613 4.296215 47 H 13.195934 11.108685 4.702318 11.263279 2.453246 48 H 10.512141 10.144063 6.341848 8.983133 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498432342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1622 961. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2424 759. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002939 -0.000002014 2 9 0.000000438 -0.000002128 -0.000000353 3 9 -0.000000286 0.000001388 0.000000441 4 8 -0.000000292 0.000001377 0.000000619 5 7 0.000000030 -0.000000908 0.000002972 6 7 0.000000089 -0.000000223 -0.000001440 7 7 -0.000000132 0.000000347 0.000003575 8 7 0.000000075 -0.000001033 0.000005210 9 7 -0.000000383 0.000002182 -0.000000799 10 6 -0.000000025 0.000000062 0.000000193 11 6 0.000000086 -0.000000340 -0.000001488 12 6 0.000000214 -0.000001249 0.000001338 13 6 -0.000000105 0.000000421 0.000000261 14 6 -0.000000127 0.000001008 -0.000002595 15 6 0.000000275 -0.000001018 -0.000001583 16 6 0.000000117 -0.000000677 -0.000000049 17 6 -0.000000371 0.000001879 0.000000641 18 6 0.000000218 -0.000001151 -0.000001617 19 6 0.000000107 -0.000000394 0.000000053 20 6 -0.000000467 0.000002235 0.000000673 21 6 0.000000222 -0.000001672 0.000003834 22 6 0.000000581 -0.000002673 -0.000001910 23 6 -0.000000238 0.000001083 0.000000382 24 6 0.000000151 -0.000000457 -0.000001439 25 6 -0.000000221 0.000000311 0.000004979 26 6 0.000000358 -0.000001285 -0.000001722 27 6 -0.000000169 0.000001088 -0.000001041 28 6 0.000000172 -0.000000585 -0.000001666 29 6 -0.000000221 0.000001748 -0.000000763 30 6 -0.000000084 0.000000930 -0.000001139 31 6 -0.000000484 0.000001538 -0.000000847 32 1 0.000000306 -0.000001246 -0.000001847 33 1 0.000000242 -0.000001371 0.000001364 34 1 0.000000431 -0.000002311 0.000000979 35 1 -0.000000315 0.000001913 -0.000002269 36 1 -0.000000218 0.000001479 -0.000002549 37 1 -0.000000026 0.000000665 -0.000003785 38 1 -0.000000336 0.000001457 0.000001747 39 1 -0.000000575 0.000002765 0.000000825 40 1 0.000000258 -0.000001292 -0.000000200 41 1 -0.000000701 0.000003377 0.000000937 42 1 0.000000469 -0.000002752 0.000003460 43 1 0.000000777 -0.000003585 -0.000002129 44 1 -0.000000390 0.000001154 0.000005853 45 1 0.000000542 -0.000002467 -0.000002095 46 1 -0.000000330 0.000001698 -0.000000761 47 1 0.000000280 -0.000001267 -0.000001793 48 1 -0.000000585 0.000002919 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001597 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 0.000000022 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 21 22 116 DE= -5.14D-11 DEPred=-4.26D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00087 0.00174 0.00320 0.00359 0.00525 Eigenvalues --- 0.00576 0.00987 0.01249 0.01511 0.01552 Eigenvalues --- 0.01823 0.01932 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02174 0.02179 0.02196 Eigenvalues --- 0.02202 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02261 0.02272 0.02277 0.02309 0.02487 Eigenvalues --- 0.02523 0.02619 0.02944 0.03896 0.04314 Eigenvalues --- 0.04886 0.04976 0.05523 0.05621 0.05696 Eigenvalues --- 0.05868 0.05947 0.06654 0.06762 0.07045 Eigenvalues --- 0.07234 0.08261 0.08612 0.09451 0.12381 Eigenvalues --- 0.14751 0.15258 0.15751 0.15960 0.15981 Eigenvalues --- 0.16003 0.16004 0.16012 0.16016 0.16021 Eigenvalues --- 0.16061 0.16101 0.16191 0.17107 0.17494 Eigenvalues --- 0.17931 0.18908 0.20718 0.22042 0.22298 Eigenvalues --- 0.22759 0.23016 0.23411 0.23936 0.24267 Eigenvalues --- 0.24388 0.24663 0.24908 0.25009 0.25049 Eigenvalues --- 0.25225 0.25820 0.26002 0.26773 0.27680 Eigenvalues --- 0.28348 0.28972 0.29621 0.30401 0.31132 Eigenvalues --- 0.32924 0.33086 0.34173 0.34460 0.34545 Eigenvalues --- 0.34566 0.34633 0.34830 0.35140 0.35396 Eigenvalues --- 0.35408 0.35457 0.35484 0.35504 0.35571 Eigenvalues --- 0.35602 0.35673 0.35763 0.36065 0.36093 Eigenvalues --- 0.36441 0.41356 0.42452 0.42649 0.42896 Eigenvalues --- 0.42992 0.44416 0.45149 0.45700 0.46516 Eigenvalues --- 0.46783 0.47290 0.47609 0.47723 0.47967 Eigenvalues --- 0.49012 0.49373 0.49948 0.50393 0.53146 Eigenvalues --- 0.53471 0.54537 0.56307 0.57581 0.62012 Eigenvalues --- 0.64227 0.66955 1.26310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.82580449D-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= 8.68398815D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 -0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 0.00000 0.00000 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2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 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3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D30 -0.92046 -0.00000 0.00000 0.00000 0.00000 -0.92046 D31 1.24678 0.00000 0.00000 0.00000 0.00000 1.24678 D32 -2.98774 -0.00000 0.00000 0.00000 0.00000 -2.98774 D33 -2.99102 0.00000 0.00000 0.00000 0.00000 -2.99102 D34 -0.82378 0.00000 0.00000 0.00000 0.00000 -0.82378 D35 1.22488 0.00000 0.00000 0.00000 0.00000 1.22488 D36 1.17607 0.00000 0.00000 0.00000 0.00000 1.17607 D37 -2.93987 0.00000 0.00000 0.00000 0.00000 -2.93987 D38 -0.89121 -0.00000 0.00000 0.00000 0.00000 -0.89121 D39 1.16809 0.00000 0.00000 0.00000 0.00000 1.16809 D40 -0.91639 0.00000 0.00000 0.00000 0.00000 -0.91638 D41 -3.01735 0.00000 0.00000 0.00000 0.00000 -3.01735 D42 -3.06381 -0.00000 0.00000 0.00000 0.00000 -3.06381 D43 1.13490 -0.00000 0.00000 0.00000 0.00000 1.13490 D44 -0.96607 -0.00000 0.00000 0.00000 0.00000 -0.96607 D45 -0.95781 0.00000 0.00000 0.00000 0.00000 -0.95780 D46 -3.04228 0.00000 0.00000 0.00000 0.00000 -3.04228 D47 1.13994 0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 0.00000 0.00000 0.00000 0.00000 -3.09302 D49 0.05329 0.00000 0.00000 0.00000 0.00000 0.05329 D50 1.12966 -0.00000 0.00000 0.00000 0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 0.00000 0.00000 -2.00721 D52 -0.98315 0.00000 0.00000 0.00000 0.00000 -0.98315 D53 2.16317 0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 -0.00000 0.00000 -0.00000 -0.00000 1.12620 D55 -0.97610 -0.00000 0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 -0.00000 0.00000 -0.00000 -0.00000 -3.06537 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02295 D60 -3.11750 0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 0.00000 0.00000 -0.00000 -0.00000 1.06339 D62 -1.02588 0.00000 0.00000 -0.00000 -0.00000 -1.02588 D63 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 D64 -1.24467 -0.00000 0.00000 -0.00000 -0.00000 -1.24468 D65 -2.17972 -0.00000 0.00000 -0.00000 -0.00000 -2.17973 D66 0.93420 0.00000 0.00000 -0.00000 -0.00000 0.93420 D67 -0.11355 -0.00000 0.00000 -0.00000 -0.00000 -0.11355 D68 3.00038 0.00000 0.00000 -0.00000 -0.00000 3.00037 D69 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D70 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D72 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D73 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00782 0.00000 0.00000 0.00000 0.00000 0.00783 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12935 0.00000 0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D78 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D79 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13672 0.00000 0.00000 -0.00001 -0.00001 -3.13673 D87 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D88 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D89 -3.05755 -0.00000 0.00000 -0.00006 -0.00006 -3.05761 D90 0.08452 -0.00000 0.00000 -0.00006 -0.00006 0.08446 D91 0.08758 -0.00000 0.00000 -0.00006 -0.00006 0.08752 D92 -3.05354 -0.00000 0.00000 -0.00006 -0.00006 -3.05360 D93 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D101 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13811 -0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.384851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702341 2.570461 2 9 0 -3.564996 -1.114185 1.737620 3 9 0 -6.999096 -1.095556 -1.435152 4 8 0 -0.862146 0.280424 -1.255493 5 7 0 -2.126954 2.034441 0.725095 6 7 0 1.548482 -1.023541 0.234878 7 7 0 -1.823599 2.734439 -0.388015 8 7 0 -3.505515 3.733547 0.729353 9 7 0 8.645263 0.941850 -1.674431 10 6 0 -1.552605 -0.212114 -0.136554 11 6 0 -0.885703 -1.564377 0.263632 12 6 0 -1.427513 0.802194 1.023179 13 6 0 -3.028601 -0.454406 -0.474305 14 6 0 -0.803189 -2.516035 -0.931007 15 6 0 0.477802 -1.384748 0.873801 16 6 0 -3.962324 -0.889775 0.466345 17 6 0 -3.505769 -0.248683 -1.770253 18 6 0 2.649116 -0.969160 1.059421 19 6 0 -5.297603 -1.112385 0.175618 20 6 0 -4.837413 -0.458836 -2.113370 21 6 0 -3.131521 2.640528 1.374657 22 6 0 2.401408 -1.305540 2.367204 23 6 0 -5.712467 -0.887607 -1.128200 24 6 0 3.944255 -0.567407 0.492918 25 6 0 -2.680148 3.741454 -0.342042 26 6 0 5.121802 -0.587440 1.254851 27 6 0 4.012610 -0.151117 -0.844350 28 6 0 6.331130 -0.200125 0.703356 29 6 0 5.217119 0.237845 -1.407394 30 6 0 6.385654 0.216257 -0.634576 31 6 0 7.631344 0.616196 -1.208086 32 1 0 -1.529122 -2.009815 1.028739 33 1 0 -0.369371 1.031720 1.173171 34 1 0 -1.842810 0.403428 1.948690 35 1 0 -0.146161 -2.103328 -1.697963 36 1 0 -1.793757 -2.677171 -1.363989 37 1 0 -0.405018 -3.482861 -0.612509 38 1 0 -1.058668 1.234940 -1.317590 39 1 0 -2.798057 0.078663 -2.523531 40 1 0 -5.985815 -1.448932 0.941720 41 1 0 -5.195623 -0.296133 -3.123574 42 1 0 -3.545612 2.261280 2.298625 43 1 0 3.084229 -1.338180 3.204182 44 1 0 -2.700308 4.504351 -1.108251 45 1 0 5.100794 -0.913893 2.289311 46 1 0 3.102750 -0.136583 -1.433735 47 1 0 7.236243 -0.220202 1.300849 48 1 0 5.259478 0.559733 -2.442528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600763 4.267208 6.291881 0.000000 5 N 5.063942 3.606525 6.180722 2.932412 0.000000 6 N 2.560063 5.330489 8.709494 3.119721 4.806287 7 N 5.921062 4.728922 6.523123 2.774725 1.349457 8 N 7.144551 4.951832 6.341169 4.780279 2.188015 9 N 9.346243 12.843667 15.778284 9.539592 11.090181 10 C 3.853425 2.894129 5.668429 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661505 2.958339 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906181 14 C 3.915807 4.088317 6.376613 2.815840 5.020145 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223968 1.350692 3.588875 3.734327 3.462164 17 C 6.250050 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252694 9.966287 4.387397 5.651923 19 C 6.530854 2.332763 2.343063 4.864286 4.500829 20 C 7.395901 4.108364 2.353352 4.133426 4.649721 21 C 5.945889 3.797040 6.067248 4.199743 1.341055 22 C 1.710911 6.002580 10.142558 5.127377 5.861574 23 C 7.490144 3.588300 1.338984 4.990603 4.982868 24 C 3.976185 7.631323 11.124448 5.184327 6.609318 25 C 7.062633 5.355855 6.576083 4.014754 2.087749 26 C 4.699993 8.716133 12.426201 6.546957 7.726536 27 C 4.971361 8.063138 11.067913 4.911060 6.703288 28 C 6.074220 9.991923 13.530334 7.470692 8.748310 29 C 6.288587 9.425744 12.288802 6.081311 7.855614 30 C 6.761533 10.315659 13.472688 7.274631 8.810164 31 C 8.186047 11.705958 14.731987 8.500257 10.048532 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267968 3.890441 7.435180 2.589533 2.072515 34 H 3.397275 2.305131 6.347018 3.353151 2.058671 35 H 4.379798 4.946723 6.931623 2.527981 5.188052 36 H 4.785277 3.898743 5.440784 3.102747 5.164744 37 H 3.825533 4.595562 7.061008 3.845089 5.932526 38 H 5.197539 4.597214 6.382297 0.976513 2.439876 39 H 6.458067 4.490934 4.495786 2.323011 3.850847 40 H 6.934184 2.570190 2.607899 5.836986 5.203041 41 H 8.351359 5.192241 2.596606 4.754069 5.446151 42 H 5.850904 3.421823 6.093931 4.874068 2.130738 43 H 2.446362 6.812721 11.102060 6.171098 6.684076 44 H 7.997365 6.357249 7.067206 4.608913 3.128953 45 H 4.430975 8.685643 12.661437 7.039083 7.961143 46 H 4.901273 7.447955 10.147262 3.990747 6.060008 47 H 6.773856 10.846970 14.522288 8.507022 9.648024 48 H 7.112383 9.906916 12.410779 6.241902 8.171167 6 7 8 9 10 6 N 0.000000 7 N 5.087371 0.000000 8 N 6.958253 2.252903 0.000000 9 N 7.607399 10.698846 12.696974 0.000000 10 C 3.226936 2.969654 4.486857 10.377534 0.000000 11 C 2.493709 4.447934 5.928601 10.043732 1.559976 12 C 3.579284 2.425268 3.605171 10.428682 1.545785 13 C 4.666535 3.410016 4.383513 11.818161 1.533410 14 C 3.019467 5.376203 7.008326 10.088750 2.549673 15 C 1.298094 4.884294 6.487266 8.866451 2.553124 16 C 5.517287 4.294066 4.653273 12.918553 2.574773 17 C 5.492395 3.693141 4.701721 12.209591 2.546597 18 C 1.376308 5.984722 7.752669 6.861463 4.433727 19 C 6.846918 5.213871 5.196274 14.214291 3.864318 20 C 6.827358 4.717725 5.237471 13.562342 3.841697 21 C 6.052019 2.196928 1.323246 12.283121 3.593647 22 C 2.313833 6.462456 7.935155 7.769897 4.806101 23 C 7.389035 5.365668 5.447587 14.484118 4.329446 24 C 2.452421 6.704205 8.605416 5.392099 5.544181 25 C 6.396822 1.322826 1.352472 11.742145 4.116342 26 C 3.741543 7.872260 9.663212 4.830548 6.828220 27 C 2.828035 6.526562 8.607518 4.831675 5.610376 28 C 4.875573 8.735122 10.594057 3.509015 7.928359 29 C 4.212725 7.539484 9.636906 3.509857 6.902656 30 C 5.068657 8.590336 10.586164 2.591064 7.965393 31 C 6.463134 9.723961 11.726090 1.162565 9.283276 32 H 3.327852 4.960026 6.081280 10.933323 2.142473 33 H 2.963554 2.729713 4.163201 9.454128 2.159293 34 H 4.058849 3.300632 3.916767 11.109300 2.193480 35 H 2.788122 5.285239 7.158647 9.303913 2.827149 36 H 4.057268 5.498994 6.957694 11.052909 2.764282 37 H 3.253073 6.381034 7.968075 10.129824 3.498754 38 H 3.782609 1.922947 4.052169 9.714912 1.932041 39 H 5.264606 3.544453 4.943676 11.507199 2.708018 40 H 7.579329 6.049202 5.749355 15.054186 4.727129 41 H 7.569100 5.295111 5.825790 13.971497 4.711786 42 H 6.403038 3.226026 2.152159 12.889666 4.002481 43 H 3.357720 7.319623 8.675939 7.741091 5.824841 44 H 7.100268 2.102367 2.149252 11.905207 4.950400 45 H 4.105075 8.271979 9.904582 5.631899 7.116533 46 H 2.446776 5.797001 7.957765 5.651584 4.833292 47 H 5.842284 9.677960 11.460546 3.491130 8.905619 48 H 4.842184 7.688975 9.846777 3.492782 7.233100 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671854 4.444987 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801620 2.440974 4.680280 6.167010 21 C 4.894824 2.531137 3.606643 6.109612 5.429633 22 C 3.911152 4.572699 6.187374 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524921 24 C 4.937106 5.568920 7.040526 5.325686 3.581817 25 C 5.633712 3.474503 4.212381 6.559423 6.142383 26 C 6.166606 6.699125 8.332871 6.603254 4.727328 27 C 5.217125 5.830215 7.057448 5.365842 4.119315 28 C 7.357800 7.829653 9.436954 7.676788 5.974431 29 C 6.579116 7.097697 8.327170 6.637387 5.504342 30 C 7.539898 8.008561 9.439474 7.696281 6.304057 31 C 8.914087 9.331454 10.738671 9.001611 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578108 34 H 2.761835 1.089980 2.830705 4.230453 3.120608 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235409 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779488 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084518 3.426270 5.612970 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025087 42 H 5.084483 2.870895 3.915533 6.385464 5.613511 43 H 4.945539 5.449201 7.188812 5.796477 3.496613 44 H 6.481074 4.457462 5.009884 7.274359 6.979284 45 H 6.353318 6.867812 8.598592 6.913344 4.857719 46 H 4.563705 5.238417 6.214095 4.601183 3.711198 47 H 8.297508 8.728291 10.419840 8.653583 6.871322 48 H 7.042612 7.535633 8.578731 6.964264 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812397 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738757 4.286964 6.822389 4.495995 4.968145 22 C 6.654563 7.289049 1.372883 8.007192 8.555289 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913193 7.792713 1.469597 9.263348 9.160907 25 C 4.872960 4.317710 7.249485 5.538844 5.043196 26 C 9.123294 9.148824 2.509597 10.488294 10.514153 27 C 8.115609 7.575806 2.480454 9.415118 8.945838 28 C 10.319253 10.143258 3.778283 11.676393 11.521164 29 C 9.436345 8.743978 3.759877 10.718602 10.103335 30 C 10.464989 9.967255 4.270428 11.786442 11.340186 31 C 11.810369 11.184782 5.698907 13.117177 12.547715 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487779 3.623220 5.466239 5.743388 34 H 2.891723 4.125678 4.780397 4.168582 5.119715 35 H 4.551927 3.838216 4.086940 5.570425 4.988463 36 H 3.353743 2.998932 5.341286 4.134717 3.840108 37 H 4.532378 4.627627 4.294390 5.493422 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603573 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668794 4.780928 7.095494 4.354107 5.341674 43 H 7.573027 8.328270 2.219346 8.915060 9.581337 44 H 5.759222 4.866040 7.954525 6.319968 5.496427 45 H 9.244669 9.539156 2.743430 10.612906 10.879276 46 H 7.354786 6.618031 2.667357 8.608609 7.975709 47 H 11.249562 11.172435 4.654134 12.615841 12.549383 48 H 9.777742 8.828082 4.627650 11.004664 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.868035 0.000000 23 C 5.037194 8.844630 0.000000 24 C 7.818882 2.537354 9.797083 0.000000 25 C 2.088739 7.657308 5.589384 7.946456 0.000000 26 C 8.862926 3.025482 11.097316 1.402697 9.064205 27 C 7.984728 3.773956 9.757055 1.402233 7.758701 28 C 9.902612 4.408293 12.201453 2.424119 9.891008 29 C 9.122088 4.955588 10.990926 2.424830 8.705003 30 C 10.024506 5.215435 12.158401 2.801036 9.731462 31 C 11.252011 6.620272 13.428519 4.229534 10.809448 32 H 4.930825 4.211479 4.838606 5.685552 6.023370 33 H 3.202863 3.816505 6.126076 4.650518 3.870170 34 H 2.644789 4.594465 5.109626 6.045817 4.134127 35 H 6.391990 4.863348 5.725938 4.887792 6.513147 36 H 6.129251 5.779496 4.314444 6.389365 6.559635 37 H 6.991319 4.636318 5.930455 5.351450 7.578924 38 H 3.677036 5.657196 5.118488 5.617440 3.140621 39 H 4.676561 7.271158 3.372597 7.414522 4.264837 40 H 5.005809 8.508706 2.162030 9.979219 6.286143 41 H 5.754875 9.427747 2.144408 9.833106 5.510594 42 H 1.081211 6.934980 5.133604 8.207323 3.148502 43 H 7.603475 1.080668 9.816028 2.946979 8.462058 44 H 3.134424 8.477094 6.176303 8.510975 1.081432 45 H 9.013408 2.728762 11.340489 2.164409 9.441364 46 H 7.380078 4.038004 8.852426 2.146097 7.047899 47 H 10.755453 5.068600 13.191468 3.407417 10.804103 48 H 9.450369 5.897570 11.144767 3.408387 8.807556 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137916 8.072448 7.516548 8.388426 33 H 5.725498 4.967016 6.828974 6.204709 7.040120 34 H 7.068878 6.511108 8.290260 7.818779 8.626466 35 H 6.226432 4.672811 7.165460 5.859206 7.012551 36 H 7.684416 6.353335 8.742051 7.592864 8.706706 37 H 6.512775 5.538024 7.608124 6.788514 7.732864 38 H 6.938064 5.278539 7.794405 6.355137 7.544677 39 H 8.800229 7.018378 9.686722 8.094081 9.376973 40 H 11.145375 10.239281 12.382386 11.570190 12.582163 41 H 11.211812 9.487225 12.145808 10.566722 11.856797 42 H 9.183068 8.533738 10.303079 9.726989 10.555370 43 H 2.918082 4.319910 4.253430 5.319747 5.296390 44 H 9.627876 8.173512 10.343156 8.998789 10.058172 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357900 3.258346 0.000000 34 H 9.988498 2.601625 1.779663 0.000000 35 H 8.253810 3.058795 4.256965 4.739253 0.000000 36 H 9.985144 2.498108 4.714014 4.523974 1.776346 37 H 9.041024 2.475312 4.855035 4.871368 1.774353 38 H 8.712701 4.031752 2.592357 3.460473 3.481579 39 H 10.525766 4.311677 4.524648 4.584619 3.532025 40 H 13.939636 4.492691 6.144237 4.648626 6.441873 41 H 13.001251 5.798417 6.596811 6.120344 5.549359 42 H 11.829103 4.890920 3.587056 2.544328 6.824865 43 H 6.630532 5.144575 4.654974 5.374492 5.920464 44 H 11.039509 6.955053 4.764170 5.186305 7.108647 45 H 4.580027 6.837096 5.912182 7.075662 6.696540 46 H 4.596277 5.570190 4.496278 6.015893 3.807010 47 H 2.674027 8.950329 7.709020 9.123476 8.187731 48 H 2.674470 8.045953 6.706712 8.351629 6.071837 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154010 4.697137 2.411793 0.000000 40 H 4.939456 6.139853 6.048507 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298834 42 H 6.393124 7.164719 4.507247 5.345638 4.643432 43 H 6.815851 5.598360 6.650637 8.331592 9.348621 44 H 7.243031 8.325244 3.664403 4.647504 7.102009 45 H 7.999411 6.733063 7.454274 9.302713 11.181019 46 H 5.516813 4.916953 4.383146 6.004457 9.485097 47 H 9.730311 8.526123 8.819253 10.742550 13.283885 48 H 7.835107 7.195697 6.452934 8.072289 11.914046 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472932 7.598088 0.000000 44 H 5.773455 4.165658 9.284025 0.000000 45 H 11.648913 9.210980 2.254671 10.087517 0.000000 46 H 8.470183 7.992558 4.791081 7.437721 4.296216 47 H 13.195931 11.108633 4.702316 11.263224 2.453245 48 H 10.512158 10.144131 6.341854 8.983234 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758346 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497026985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2311 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2813 2587. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 -0.000002791 -0.000002053 2 9 0.000000425 -0.000002126 -0.000000377 3 9 -0.000000249 0.000001394 0.000000459 4 8 -0.000000263 0.000001321 0.000000592 5 7 0.000000159 -0.000001022 0.000002817 6 7 0.000000127 -0.000000110 -0.000001437 7 7 -0.000000116 0.000000448 0.000003780 8 7 0.000000152 -0.000000766 0.000005191 9 7 -0.000000375 0.000002179 -0.000000822 10 6 0.000000041 0.000000135 0.000000220 11 6 0.000000142 -0.000000395 -0.000001449 12 6 0.000000224 -0.000001176 0.000001380 13 6 -0.000000095 0.000000420 0.000000199 14 6 -0.000000122 0.000000968 -0.000002622 15 6 0.000000203 -0.000001159 -0.000001528 16 6 0.000000068 -0.000000720 0.000000051 17 6 -0.000000416 0.000001881 0.000000585 18 6 0.000000249 -0.000001158 -0.000001617 19 6 0.000000148 -0.000000394 0.000000096 20 6 -0.000000476 0.000002226 0.000000704 21 6 0.000000204 -0.000001751 0.000003775 22 6 0.000000643 -0.000002721 -0.000001943 23 6 -0.000000269 0.000001092 0.000000280 24 6 0.000000140 -0.000000434 -0.000001447 25 6 -0.000000384 0.000000151 0.000004919 26 6 0.000000303 -0.000001318 -0.000001705 27 6 -0.000000208 0.000001092 -0.000001009 28 6 0.000000189 -0.000000657 -0.000001483 29 6 -0.000000406 0.000001760 -0.000000833 30 6 -0.000000138 0.000000914 -0.000001146 31 6 -0.000000279 0.000001610 -0.000000898 32 1 0.000000296 -0.000001210 -0.000001860 33 1 0.000000231 -0.000001399 0.000001374 34 1 0.000000430 -0.000002320 0.000000955 35 1 -0.000000311 0.000001920 -0.000002276 36 1 -0.000000217 0.000001485 -0.000002550 37 1 -0.000000039 0.000000673 -0.000003779 38 1 -0.000000370 0.000001438 0.000001775 39 1 -0.000000562 0.000002768 0.000000842 40 1 0.000000246 -0.000001296 -0.000000201 41 1 -0.000000702 0.000003372 0.000000943 42 1 0.000000426 -0.000002778 0.000003515 43 1 0.000000781 -0.000003608 -0.000002144 44 1 -0.000000383 0.000001152 0.000005863 45 1 0.000000548 -0.000002481 -0.000002124 46 1 -0.000000309 0.000001729 -0.000000748 47 1 0.000000318 -0.000001289 -0.000001801 48 1 -0.000000573 0.000002951 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005863 RMS 0.000001599 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 0.000000031 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 117 DE= 1.77D-11 DEPred=-7.38D-12 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00083 0.00223 0.00319 0.00359 0.00527 Eigenvalues --- 0.00574 0.00988 0.01251 0.01508 0.01555 Eigenvalues --- 0.01823 0.01938 0.01977 0.02077 0.02084 Eigenvalues --- 0.02137 0.02150 0.02174 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02264 0.02274 0.02277 0.02309 0.02486 Eigenvalues --- 0.02522 0.02617 0.02944 0.03898 0.04472 Eigenvalues --- 0.04890 0.04978 0.05519 0.05619 0.05694 Eigenvalues --- 0.05883 0.05958 0.06661 0.06761 0.07056 Eigenvalues --- 0.07217 0.08287 0.08612 0.09453 0.12353 Eigenvalues --- 0.14638 0.15129 0.15778 0.15961 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16020 Eigenvalues --- 0.16061 0.16096 0.16192 0.17096 0.17486 Eigenvalues --- 0.17940 0.18923 0.20570 0.22033 0.22275 Eigenvalues --- 0.22759 0.22929 0.23414 0.23951 0.24242 Eigenvalues --- 0.24336 0.24667 0.24886 0.25009 0.25039 Eigenvalues --- 0.25228 0.25818 0.26000 0.26787 0.27635 Eigenvalues --- 0.28354 0.28854 0.29616 0.30349 0.31122 Eigenvalues --- 0.32920 0.33086 0.34046 0.34458 0.34529 Eigenvalues --- 0.34564 0.34631 0.34831 0.35141 0.35398 Eigenvalues --- 0.35409 0.35467 0.35483 0.35491 0.35569 Eigenvalues --- 0.35599 0.35673 0.35742 0.36063 0.36065 Eigenvalues --- 0.36390 0.41327 0.42454 0.42517 0.42884 Eigenvalues --- 0.42995 0.44306 0.45112 0.45699 0.46516 Eigenvalues --- 0.46785 0.47290 0.47616 0.47722 0.47982 Eigenvalues --- 0.48990 0.49372 0.49826 0.50412 0.53164 Eigenvalues --- 0.53473 0.54446 0.56325 0.57585 0.61993 Eigenvalues --- 0.64265 0.66942 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.22587092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.32303881D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 -0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00254 D121 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.656746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702332 2.570473 2 9 0 -3.564997 -1.114172 1.737628 3 9 0 -6.999097 -1.095565 -1.435145 4 8 0 -0.862144 0.280407 -1.255498 5 7 0 -2.126949 2.034445 0.725073 6 7 0 1.548479 -1.023541 0.234886 7 7 0 -1.823589 2.734433 -0.388042 8 7 0 -3.505502 3.733558 0.729316 9 7 0 8.645252 0.941876 -1.674426 10 6 0 -1.552605 -0.212119 -0.136554 11 6 0 -0.885704 -1.564380 0.263645 12 6 0 -1.427512 0.802199 1.023170 13 6 0 -3.028601 -0.454413 -0.474304 14 6 0 -0.803192 -2.516049 -0.930985 15 6 0 0.477801 -1.384746 0.873812 16 6 0 -3.962325 -0.889773 0.466351 17 6 0 -3.505768 -0.248700 -1.770253 18 6 0 2.649115 -0.969160 1.059427 19 6 0 -5.297604 -1.112384 0.175625 20 6 0 -4.837413 -0.458854 -2.113369 21 6 0 -3.131513 2.640543 1.374630 22 6 0 2.401410 -1.305535 2.367211 23 6 0 -5.712467 -0.887616 -1.128195 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680135 3.741451 -0.342079 26 6 0 5.121816 -0.587529 1.254826 27 6 0 4.012589 -0.151022 -0.844319 28 6 0 6.331142 -0.200207 0.703331 29 6 0 5.217096 0.237947 -1.407361 30 6 0 6.385647 0.216271 -0.634572 31 6 0 7.631336 0.616217 -1.208081 32 1 0 -1.529124 -2.009809 1.028757 33 1 0 -0.369370 1.031723 1.173162 34 1 0 -1.842811 0.403442 1.948683 35 1 0 -0.146164 -2.103351 -1.697944 36 1 0 -1.793760 -2.677188 -1.363965 37 1 0 -0.405023 -3.482873 -0.612478 38 1 0 -1.058663 1.234923 -1.317602 39 1 0 -2.798056 0.078639 -2.523534 40 1 0 -5.985817 -1.448923 0.941730 41 1 0 -5.195622 -0.296160 -3.123574 42 1 0 -3.545608 2.261305 2.298600 43 1 0 3.084232 -1.338166 3.204189 44 1 0 -2.700291 4.504342 -1.108295 45 1 0 5.100823 -0.914065 2.289260 46 1 0 3.102716 -0.136422 -1.433683 47 1 0 7.236270 -0.220355 1.300801 48 1 0 5.259440 0.559908 -2.442474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600765 4.267208 6.291881 0.000000 5 N 5.063948 3.606528 6.180723 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119716 4.806281 7 N 5.921066 4.728925 6.523128 2.774725 1.349457 8 N 7.144557 4.951840 6.341177 4.780280 2.188015 9 N 9.346241 12.843661 15.778279 9.539582 11.090159 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661511 2.958339 6.378666 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088315 6.376613 2.815840 5.020146 15 C 1.747397 4.142897 7.830639 3.016976 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462166 17 C 6.250053 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252694 9.966287 4.387395 5.651922 19 C 6.530857 2.332763 2.343063 4.864287 4.500831 20 C 7.395904 4.108364 2.353352 4.133426 4.649722 21 C 5.945897 3.797046 6.067251 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127379 5.861580 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124446 5.184323 6.609312 25 C 7.062638 5.355860 6.576089 4.014754 2.087749 26 C 4.699993 8.716144 12.426206 6.546970 7.726576 27 C 4.971360 8.063120 11.067902 4.911030 6.703221 28 C 6.074220 9.991931 13.530338 7.470701 8.748340 29 C 6.288585 9.425727 12.288791 6.081284 7.855550 30 C 6.761531 10.315655 13.472684 7.274623 8.810147 31 C 8.186045 11.705952 14.731983 8.500248 10.048511 32 H 2.768401 2.334404 6.068547 3.302691 4.099465 33 H 3.267972 3.890440 7.435181 2.589534 2.072515 34 H 3.397284 2.305129 6.347015 3.353151 2.058671 35 H 4.379795 4.946721 6.931622 2.527981 5.188051 36 H 4.785275 3.898740 5.440784 3.102748 5.164744 37 H 3.825529 4.595560 7.061008 3.845089 5.932527 38 H 5.197541 4.597215 6.382299 0.976513 2.439875 39 H 6.458070 4.490934 4.495786 2.323011 3.850846 40 H 6.934186 2.570190 2.607899 5.836987 5.203043 41 H 8.351361 5.192241 2.596606 4.754069 5.446151 42 H 5.850914 3.421829 6.093933 4.874068 2.130738 43 H 2.446363 6.812725 11.102063 6.171099 6.684080 44 H 7.997369 6.357255 7.067215 4.608913 3.128953 45 H 4.430974 8.685665 12.661445 7.039108 7.961223 46 H 4.901271 7.447925 10.147245 3.990690 6.059891 47 H 6.773856 10.846985 14.522295 8.507040 9.648080 48 H 7.112381 9.906890 12.410763 6.241861 8.171068 6 7 8 9 10 6 N 0.000000 7 N 5.087362 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698817 12.696940 0.000000 10 C 3.226933 2.969655 4.486859 10.377526 0.000000 11 C 2.493709 4.447934 5.928603 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428668 1.545785 13 C 4.666532 3.410019 4.383518 11.818154 1.533410 14 C 3.019469 5.376203 7.008328 10.088759 2.549673 15 C 1.298094 4.884292 6.487265 8.866451 2.553124 16 C 5.517285 4.294071 4.653281 12.918547 2.574774 17 C 5.492393 3.693144 4.701725 12.209585 2.546597 18 C 1.376308 5.984718 7.752666 6.861462 4.433727 19 C 6.846916 5.213875 5.196282 14.214286 3.864318 20 C 6.827356 4.717729 5.237477 13.562337 3.841697 21 C 6.052013 2.196928 1.323246 12.283095 3.593649 22 C 2.313833 6.462459 7.935160 7.769894 4.806103 23 C 7.389033 5.365672 5.447595 14.484113 4.329446 24 C 2.452421 6.704195 8.605406 5.392099 5.544178 25 C 6.396813 1.322826 1.352472 11.742111 4.116343 26 C 3.741540 7.872299 9.663258 4.830548 6.828233 27 C 2.828039 6.526485 8.607437 4.831675 5.610351 28 C 4.875570 8.735150 10.594090 3.509015 7.928368 29 C 4.212727 7.539409 9.636825 3.509857 6.902634 30 C 5.068657 8.590313 10.586139 2.591064 7.965387 31 C 6.463134 9.723935 11.726060 1.162565 9.283269 32 H 3.327852 4.960026 6.081282 10.933324 2.142473 33 H 2.963548 2.729713 4.163200 9.454112 2.159293 34 H 4.058847 3.300632 3.916767 11.109289 2.193479 35 H 2.788124 5.285239 7.158648 9.303922 2.827149 36 H 4.057270 5.498996 6.957697 11.052918 2.764282 37 H 3.253077 6.381034 7.968077 10.129838 3.498754 38 H 3.782601 1.922946 4.052168 9.714895 1.932041 39 H 5.264603 3.544454 4.943677 11.507192 2.708018 40 H 7.579327 6.049207 5.749364 15.054181 4.727129 41 H 7.569098 5.295114 5.825795 13.971492 4.711786 42 H 6.403035 3.226026 2.152159 12.889643 4.002482 43 H 3.357720 7.319624 8.675942 7.741086 5.824844 44 H 7.100258 2.102367 2.149252 11.905167 4.950401 45 H 4.105068 8.272059 9.904678 5.631901 7.116558 46 H 2.446784 5.796865 7.957628 5.651584 4.833247 47 H 5.842281 9.678016 11.460614 3.491130 8.905637 48 H 4.842189 7.688858 9.846649 3.492782 7.233066 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485575 0.000000 16 C 3.156228 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680280 6.167010 21 C 4.894826 2.531137 3.606646 6.109614 5.429633 22 C 3.911152 4.572705 6.187377 4.755304 2.436552 23 C 5.068813 5.083767 2.796136 5.176067 6.524921 24 C 4.937105 5.568916 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142381 26 C 6.166602 6.699157 8.332881 6.603233 4.727325 27 C 5.217129 5.830166 7.057429 5.365874 4.119317 28 C 7.357797 7.829676 9.436961 7.676773 5.974430 29 C 6.579120 7.097652 8.327153 6.637416 5.504344 30 C 7.539898 8.008550 9.439469 7.696288 6.304057 31 C 8.914088 9.331441 10.738665 9.001619 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578106 34 H 2.761835 1.089980 2.830703 4.230452 3.120610 35 H 2.164542 4.181929 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093007 3.440646 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219682 2.408840 2.728674 3.779489 3.745088 39 H 3.758319 3.870534 2.129939 3.639794 4.941122 40 H 5.146287 5.084518 3.426270 5.612969 6.464293 41 H 5.626458 5.709688 3.426319 5.387839 7.025087 42 H 5.084485 2.870896 3.915535 6.385466 5.613512 43 H 4.945540 5.449206 7.188815 5.796476 3.496614 44 H 6.481074 4.457462 5.009888 7.274360 6.979281 45 H 6.353309 6.867874 8.598610 6.913300 4.857712 46 H 4.563713 5.238329 6.214062 4.601244 3.711202 47 H 8.297503 8.728333 10.419854 8.653556 6.871319 48 H 7.042619 7.535563 8.578704 6.964310 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738762 4.286966 6.822388 4.496000 4.968147 22 C 6.654566 7.289051 1.372883 8.007195 8.555292 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792711 1.469597 9.263346 9.160904 25 C 4.872966 4.317713 7.249481 5.538851 5.043201 26 C 9.123303 9.148832 2.509596 10.488301 10.514158 27 C 8.115593 7.575789 2.480454 9.415104 8.945824 28 C 10.319260 10.143263 3.778282 11.676399 11.521168 29 C 9.436329 8.743962 3.759877 10.718589 10.103322 30 C 10.464984 9.967250 4.270427 11.786438 11.340181 31 C 11.810364 11.184776 5.698906 13.117172 12.547710 32 H 2.737014 3.852672 4.305993 3.966692 4.819044 33 H 4.135342 4.487780 3.623219 5.466239 5.743389 34 H 2.891721 4.125676 4.780399 4.168580 5.119713 35 H 4.551926 3.838216 4.086939 5.570423 4.988463 36 H 3.353741 2.998933 5.341286 4.134716 3.840108 37 H 4.532377 4.627628 4.294389 5.493421 5.571664 38 H 4.015977 2.897301 4.925025 5.070325 4.216761 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866010 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668798 4.780928 7.095495 4.354112 5.341675 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759228 4.866044 7.954519 6.319976 5.496433 45 H 9.244687 9.539170 2.743428 10.612920 10.879287 46 H 7.354757 6.618001 2.667358 8.608585 7.975686 47 H 11.249575 11.172446 4.654133 12.615852 12.549392 48 H 9.777718 8.828058 4.627650 11.004644 10.153454 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818875 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589390 7.946444 0.000000 26 C 8.862970 3.025483 11.097321 1.402697 9.064249 27 C 7.984658 3.773953 9.757042 1.402233 7.758617 28 C 9.902644 4.408293 12.201457 2.424119 9.891040 29 C 9.122018 4.955585 10.990913 2.424830 8.704919 30 C 10.024487 5.215433 12.158397 2.801036 9.731437 31 C 11.251987 6.620270 13.428514 4.229534 10.809416 32 H 4.930826 4.211480 4.838607 5.685552 6.023372 33 H 3.202862 3.816510 6.126076 4.650513 3.870170 34 H 2.644789 4.594473 5.109623 6.045816 4.134127 35 H 6.391991 4.863346 5.725937 4.887794 6.513147 36 H 6.129253 5.779495 4.314443 6.389366 6.559637 37 H 6.991321 4.636314 5.930454 5.351453 7.578925 38 H 3.677035 5.657197 5.118490 5.617433 3.140620 39 H 4.676561 7.271160 3.372597 7.414519 4.264838 40 H 5.005814 8.508709 2.162030 9.979217 6.286150 41 H 5.754876 9.427749 2.144408 9.833103 5.510597 42 H 1.081211 6.934989 5.133606 8.207319 3.148502 43 H 7.603480 1.080668 9.816031 2.946977 8.462060 44 H 3.134424 8.477096 6.176311 8.510961 1.081432 45 H 9.013498 2.728764 11.340500 2.164408 9.441455 46 H 7.379957 4.038001 8.852405 2.146097 7.047755 47 H 10.755515 5.068601 13.191476 3.407417 10.804168 48 H 9.450260 5.897566 11.144748 3.408386 8.807424 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137922 8.072444 7.516553 8.388427 33 H 5.725536 4.966958 6.829001 6.204657 7.040108 34 H 7.068911 6.511068 8.290284 7.818741 8.626458 35 H 6.226410 4.672846 7.165444 5.859238 7.012558 36 H 7.684396 6.353364 8.742036 7.592891 8.706712 37 H 6.512741 5.538075 7.608099 6.788561 7.732875 38 H 6.938086 5.278488 7.794421 6.355090 7.544663 39 H 8.800236 7.018361 9.686727 8.094064 9.376968 40 H 11.145382 10.239269 12.382391 11.570177 12.582159 41 H 11.211816 9.487213 12.145811 10.566710 11.856792 42 H 9.183112 8.533674 10.303112 9.726926 10.555353 43 H 2.918085 4.319904 4.253430 5.319740 5.296385 44 H 9.627920 8.173423 10.343188 8.998698 10.058143 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357886 3.258344 0.000000 34 H 9.988489 2.601624 1.779663 0.000000 35 H 8.253819 3.058795 4.256966 4.739253 0.000000 36 H 9.985152 2.498108 4.714014 4.523973 1.776346 37 H 9.041037 2.475313 4.855035 4.871368 1.774353 38 H 8.712685 4.031751 2.592358 3.460472 3.481578 39 H 10.525760 4.311678 4.524649 4.584617 3.532026 40 H 13.939632 4.492691 6.144237 4.648624 6.441871 41 H 13.001246 5.798418 6.596812 6.120341 5.549359 42 H 11.829083 4.890922 3.587056 2.544329 6.824866 43 H 6.630527 5.144577 4.654977 5.374500 5.920463 44 H 11.039474 6.955054 4.764170 5.186305 7.108646 45 H 4.580028 6.837084 5.912256 7.075724 6.696497 46 H 4.596277 5.570200 4.496173 6.015820 3.807081 47 H 2.674027 8.950323 7.709069 9.123518 8.187703 48 H 2.674469 8.045961 6.706633 8.351569 6.071888 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814774 0.000000 39 H 3.154012 4.697138 2.411794 0.000000 40 H 4.939454 6.139851 6.048508 4.950083 0.000000 41 H 4.509788 6.277786 4.766569 2.499769 4.298834 42 H 6.393126 7.164721 4.507246 5.345638 4.643437 43 H 6.815851 5.598358 6.650636 8.331594 9.348624 44 H 7.243034 8.325244 3.664403 4.647506 7.102017 45 H 7.999371 6.732993 7.454319 9.302727 11.181032 46 H 5.516868 4.917046 4.383051 6.004426 9.485076 47 H 9.730285 8.526078 8.819285 10.742561 13.283895 48 H 7.835152 7.195770 6.452861 8.072263 11.914027 41 42 43 44 45 41 H 0.000000 42 H 6.217970 0.000000 43 H 10.472934 7.598096 0.000000 44 H 5.773460 4.165658 9.284025 0.000000 45 H 11.648921 9.211070 2.254682 10.087610 0.000000 46 H 8.470163 7.992448 4.791073 7.437570 4.296215 47 H 13.195938 11.108695 4.702318 11.263291 2.453247 48 H 10.512140 10.144032 6.341846 8.983090 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499595991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1344 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1637 1441. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003067 -0.000001968 2 9 0.000000421 -0.000002144 -0.000000342 3 9 -0.000000192 0.000001393 0.000000465 4 8 -0.000000351 0.000001416 0.000000659 5 7 0.000000264 -0.000001018 0.000002921 6 7 0.000000086 -0.000000267 -0.000001514 7 7 -0.000000332 0.000000249 0.000003643 8 7 -0.000000156 -0.000001028 0.000005140 9 7 -0.000000359 0.000002203 -0.000000821 10 6 -0.000000042 0.000000136 0.000000130 11 6 0.000000090 -0.000000407 -0.000001463 12 6 0.000000160 -0.000001201 0.000001451 13 6 -0.000000063 0.000000434 0.000000290 14 6 -0.000000088 0.000001007 -0.000002602 15 6 0.000000259 -0.000000944 -0.000001580 16 6 0.000000055 -0.000000655 -0.000000082 17 6 -0.000000392 0.000001855 0.000000628 18 6 0.000000252 -0.000001207 -0.000001628 19 6 0.000000231 -0.000000411 0.000000156 20 6 -0.000000402 0.000002261 0.000000679 21 6 0.000000262 -0.000001638 0.000003836 22 6 0.000000522 -0.000002579 -0.000001912 23 6 -0.000000402 0.000001077 0.000000290 24 6 0.000000154 -0.000000439 -0.000001414 25 6 -0.000000032 0.000000451 0.000005011 26 6 0.000000309 -0.000001296 -0.000001676 27 6 -0.000000167 0.000001066 -0.000001085 28 6 0.000000210 -0.000000605 -0.000001538 29 6 -0.000000316 0.000001737 -0.000000833 30 6 -0.000000134 0.000000949 -0.000001160 31 6 -0.000000404 0.000001524 -0.000000850 32 1 0.000000305 -0.000001219 -0.000001857 33 1 0.000000235 -0.000001401 0.000001338 34 1 0.000000462 -0.000002308 0.000000966 35 1 -0.000000312 0.000001912 -0.000002269 36 1 -0.000000203 0.000001490 -0.000002532 37 1 -0.000000035 0.000000674 -0.000003774 38 1 -0.000000352 0.000001412 0.000001725 39 1 -0.000000564 0.000002775 0.000000816 40 1 0.000000231 -0.000001296 -0.000000213 41 1 -0.000000712 0.000003375 0.000000932 42 1 0.000000493 -0.000002768 0.000003447 43 1 0.000000761 -0.000003571 -0.000002123 44 1 -0.000000399 0.000001170 0.000005845 45 1 0.000000560 -0.000002456 -0.000002136 46 1 -0.000000327 0.000001698 -0.000000740 47 1 0.000000301 -0.000001268 -0.000001802 48 1 -0.000000572 0.000002930 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005845 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000035 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 21 22 118 DE= -9.55D-12 DEPred=-1.66D-11 R= 5.76D-01 Trust test= 5.76D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00105 0.00165 0.00320 0.00363 0.00528 Eigenvalues --- 0.00576 0.00988 0.01253 0.01511 0.01553 Eigenvalues --- 0.01823 0.01935 0.01977 0.02077 0.02084 Eigenvalues --- 0.02137 0.02150 0.02174 0.02179 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02262 0.02272 0.02277 0.02309 0.02488 Eigenvalues --- 0.02523 0.02620 0.02946 0.03897 0.04528 Eigenvalues --- 0.04893 0.04985 0.05526 0.05621 0.05697 Eigenvalues --- 0.05896 0.05953 0.06650 0.06762 0.07057 Eigenvalues --- 0.07311 0.08274 0.08620 0.09453 0.12390 Eigenvalues --- 0.14745 0.15289 0.15760 0.15961 0.15980 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16021 Eigenvalues --- 0.16062 0.16102 0.16191 0.17128 0.17489 Eigenvalues --- 0.17941 0.18912 0.20748 0.22044 0.22299 Eigenvalues --- 0.22759 0.23030 0.23418 0.23956 0.24276 Eigenvalues --- 0.24382 0.24674 0.24890 0.25010 0.25044 Eigenvalues --- 0.25230 0.25822 0.25999 0.26776 0.27690 Eigenvalues --- 0.28352 0.29000 0.29623 0.30401 0.31131 Eigenvalues --- 0.32946 0.33087 0.34213 0.34460 0.34550 Eigenvalues --- 0.34567 0.34636 0.34829 0.35143 0.35397 Eigenvalues --- 0.35408 0.35465 0.35484 0.35500 0.35571 Eigenvalues --- 0.35603 0.35676 0.35768 0.36066 0.36106 Eigenvalues --- 0.36464 0.41356 0.42452 0.42662 0.42908 Eigenvalues --- 0.42994 0.44432 0.45159 0.45708 0.46521 Eigenvalues --- 0.46786 0.47289 0.47618 0.47722 0.47996 Eigenvalues --- 0.49023 0.49377 0.49930 0.50391 0.53166 Eigenvalues --- 0.53479 0.54562 0.56322 0.57576 0.62001 Eigenvalues --- 0.64210 0.66963 1.26328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.89071646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55483 0.44517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.826613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702342 2.570467 2 9 0 -3.564997 -1.114175 1.737625 3 9 0 -6.999097 -1.095560 -1.435148 4 8 0 -0.862145 0.280413 -1.255497 5 7 0 -2.126948 2.034444 0.725082 6 7 0 1.548480 -1.023541 0.234882 7 7 0 -1.823592 2.734435 -0.388032 8 7 0 -3.505504 3.733554 0.729332 9 7 0 8.645254 0.941871 -1.674427 10 6 0 -1.552605 -0.212118 -0.136555 11 6 0 -0.885704 -1.564380 0.263639 12 6 0 -1.427511 0.802196 1.023173 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803192 -2.516045 -0.930994 15 6 0 0.477801 -1.384749 0.873807 16 6 0 -3.962325 -0.889772 0.466349 17 6 0 -3.505768 -0.248693 -1.770253 18 6 0 2.649115 -0.969162 1.059424 19 6 0 -5.297604 -1.112382 0.175623 20 6 0 -4.837413 -0.458847 -2.113369 21 6 0 -3.131513 2.640538 1.374642 22 6 0 2.401409 -1.305542 2.367207 23 6 0 -5.712468 -0.887611 -1.128197 24 6 0 3.944252 -0.567406 0.492920 25 6 0 -2.680138 3.741452 -0.342064 26 6 0 5.121809 -0.587489 1.254837 27 6 0 4.012597 -0.151063 -0.844332 28 6 0 6.331136 -0.200169 0.703343 29 6 0 5.217104 0.237905 -1.407375 30 6 0 6.385648 0.216268 -0.634573 31 6 0 7.631338 0.616212 -1.208082 32 1 0 -1.529125 -2.009811 1.028749 33 1 0 -0.369368 1.031720 1.173164 34 1 0 -1.842808 0.403436 1.948686 35 1 0 -0.146162 -2.103344 -1.697951 36 1 0 -1.793760 -2.677181 -1.363976 37 1 0 -0.405024 -3.482870 -0.612490 38 1 0 -1.058666 1.234929 -1.317599 39 1 0 -2.798056 0.078647 -2.523533 40 1 0 -5.985817 -1.448924 0.941727 41 1 0 -5.195623 -0.296150 -3.123574 42 1 0 -3.545605 2.261296 2.298611 43 1 0 3.084231 -1.338180 3.204184 44 1 0 -2.700296 4.504346 -1.108277 45 1 0 5.100810 -0.913989 2.289283 46 1 0 3.102729 -0.136492 -1.433705 47 1 0 7.236257 -0.220285 1.300823 48 1 0 5.259454 0.559835 -2.442496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063948 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119717 4.806281 7 N 5.921068 4.728923 6.523125 2.774725 1.349457 8 N 7.144558 4.951835 6.341175 4.780280 2.188015 9 N 9.346242 12.843662 15.778280 9.539584 11.090162 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252693 9.966286 4.387395 5.651921 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945896 3.797043 6.067252 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127379 5.861578 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124446 5.184324 6.609311 25 C 7.062639 5.355856 6.576087 4.014754 2.087749 26 C 4.699993 8.716139 12.426203 6.546964 7.726555 27 C 4.971360 8.063127 11.067906 4.911042 6.703246 28 C 6.074220 9.991926 13.530335 7.470696 8.748322 29 C 6.288586 9.425733 12.288795 6.081294 7.855573 30 C 6.761532 10.315655 13.472685 7.274625 8.810149 31 C 8.186046 11.705953 14.731984 8.500250 10.048514 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267974 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931624 2.527982 5.188052 36 H 4.785275 3.898743 5.440784 3.102746 5.164744 37 H 3.825528 4.595562 7.061007 3.845090 5.932526 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850912 3.421825 6.093935 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171101 6.684080 44 H 7.997371 6.357251 7.067211 4.608913 3.128953 45 H 4.430975 8.685655 12.661441 7.039097 7.961185 46 H 4.901271 7.447937 10.147251 3.990713 6.059938 47 H 6.773856 10.846978 14.522291 8.507031 9.648051 48 H 7.112382 9.906900 12.410768 6.241876 8.171105 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698824 12.696947 0.000000 10 C 3.226933 2.969654 4.486859 10.377527 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428669 1.545785 13 C 4.666532 3.410018 4.383517 11.818155 1.533410 14 C 3.019469 5.376203 7.008328 10.088756 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918548 2.574774 17 C 5.492393 3.693143 4.701725 12.209585 2.546597 18 C 1.376308 5.984719 7.752666 6.861463 4.433726 19 C 6.846917 5.213873 5.196279 14.214286 3.864318 20 C 6.827356 4.717728 5.237476 13.562337 3.841697 21 C 6.052012 2.196928 1.323246 12.283099 3.593648 22 C 2.313833 6.462460 7.935159 7.769895 4.806103 23 C 7.389033 5.365670 5.447593 14.484114 4.329446 24 C 2.452421 6.704197 8.605406 5.392099 5.544178 25 C 6.396815 1.322826 1.352472 11.742119 4.116343 26 C 3.741541 7.872280 9.663234 4.830548 6.828226 27 C 2.828037 6.526515 8.607468 4.831674 5.610360 28 C 4.875571 8.735134 10.594070 3.509015 7.928362 29 C 4.212726 7.539437 9.636855 3.509857 6.902641 30 C 5.068657 8.590318 10.586143 2.591064 7.965388 31 C 6.463134 9.723941 11.726066 1.162565 9.283270 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963547 2.729713 4.163201 9.454113 2.159293 34 H 4.058845 3.300632 3.916767 11.109289 2.193480 35 H 2.788123 5.285240 7.158649 9.303918 2.827150 36 H 4.057269 5.498994 6.957696 11.052915 2.764282 37 H 3.253078 6.381034 7.968076 10.129836 3.498754 38 H 3.782604 1.922947 4.052169 9.714900 1.932041 39 H 5.264603 3.544454 4.943679 11.507193 2.708017 40 H 7.579327 6.049204 5.749360 15.054182 4.727129 41 H 7.569098 5.295113 5.825796 13.971492 4.711786 42 H 6.403033 3.226026 2.152159 12.889645 4.002482 43 H 3.357720 7.319627 8.675943 7.741089 5.824844 44 H 7.100261 2.102367 2.149252 11.905178 4.950400 45 H 4.105071 8.272022 9.904632 5.631900 7.116547 46 H 2.446780 5.796921 7.957684 5.651584 4.833265 47 H 5.842282 9.677988 11.460579 3.491130 8.905628 48 H 4.842186 7.688904 9.846699 3.492782 7.233078 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429632 22 C 3.911152 4.572703 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568915 7.040524 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699140 8.332876 6.603243 4.727327 27 C 5.217127 5.830184 7.057436 5.365861 4.119316 28 C 7.357798 7.829663 9.436957 7.676781 5.974430 29 C 6.579118 7.097668 8.327159 6.637404 5.504343 30 C 7.539898 8.008551 9.439470 7.696286 6.304057 31 C 8.914087 9.331442 10.738666 9.001616 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353313 6.867845 8.598601 6.913320 4.857715 46 H 4.563709 5.238364 6.214075 4.601218 3.711200 47 H 8.297505 8.728312 10.419846 8.653569 6.871321 48 H 7.042615 7.535589 8.578714 6.964291 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286967 6.822386 4.495999 4.968149 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792711 1.469597 9.263347 9.160905 25 C 4.872963 4.317713 7.249482 5.538848 5.043200 26 C 9.123298 9.148827 2.509597 10.488297 10.514155 27 C 8.115599 7.575795 2.480454 9.415109 8.945829 28 C 10.319256 10.143259 3.778283 11.676395 11.521166 29 C 9.436335 8.743967 3.759877 10.718593 10.103326 30 C 10.464985 9.967251 4.270427 11.786438 11.340182 31 C 11.810365 11.184777 5.698906 13.117172 12.547710 32 H 2.737014 3.852671 4.305993 3.966692 4.819042 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168581 5.119715 35 H 4.551928 3.838217 4.086938 5.570425 4.988464 36 H 3.353743 2.998931 5.341286 4.134717 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866010 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668797 4.780930 7.095491 4.354111 5.341678 43 H 7.573029 8.328272 2.219346 8.915062 9.581339 44 H 5.759225 4.866043 7.954521 6.319971 5.496432 45 H 9.244679 9.539163 2.743429 10.612913 10.879282 46 H 7.354769 6.618013 2.667357 8.608594 7.975695 47 H 11.249569 11.172440 4.654134 12.615847 12.549387 48 H 9.777727 8.828066 4.627650 11.004651 10.153461 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818874 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589388 7.946446 0.000000 26 C 8.862947 3.025482 11.097318 1.402697 9.064227 27 C 7.984684 3.773954 9.757047 1.402233 7.758650 28 C 9.902624 4.408293 12.201455 2.424119 9.891022 29 C 9.122043 4.955586 10.990917 2.424830 8.704951 30 C 10.024489 5.215434 12.158397 2.801036 9.731443 31 C 11.251991 6.620271 13.428515 4.229534 10.809424 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650512 3.870171 34 H 2.644789 4.594469 5.109626 6.045813 4.134127 35 H 6.391992 4.863345 5.725939 4.887793 6.513148 36 H 6.129253 5.779495 4.314444 6.389366 6.559636 37 H 6.991320 4.636315 5.930454 5.351455 7.578925 38 H 3.677036 5.657200 5.118488 5.617436 3.140621 39 H 4.676564 7.271159 3.372597 7.414519 4.264839 40 H 5.005813 8.508708 2.162030 9.979217 6.286146 41 H 5.754879 9.427749 2.144408 9.833104 5.510598 42 H 1.081211 6.934985 5.133608 8.207316 3.148502 43 H 7.603479 1.080668 9.816030 2.946978 8.462062 44 H 3.134424 8.477097 6.176308 8.510965 1.081432 45 H 9.013455 2.728763 11.340495 2.164408 9.441413 46 H 7.380005 4.038002 8.852413 2.146097 7.047814 47 H 10.755483 5.068601 13.191472 3.407417 10.804135 48 H 9.450301 5.897568 11.144755 3.408387 8.807476 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725516 4.966979 6.828985 6.204675 7.040108 34 H 7.068893 6.511082 8.290270 7.818753 8.626457 35 H 6.226419 4.672830 7.165450 5.859224 7.012555 36 H 7.684405 6.353351 8.742043 7.592879 8.706710 37 H 6.512759 5.538056 7.608114 6.788544 7.732874 38 H 6.938076 5.278509 7.794413 6.355108 7.544668 39 H 8.800232 7.018367 9.686723 8.094070 9.376969 40 H 11.145378 10.239273 12.382388 11.570182 12.582160 41 H 11.211813 9.487217 12.145808 10.566713 11.856793 42 H 9.183088 8.533697 10.303091 9.726948 10.555354 43 H 2.918084 4.319907 4.253430 5.319743 5.296387 44 H 9.627897 8.173458 10.343170 8.998733 10.058150 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357886 3.258344 0.000000 34 H 9.988488 2.601624 1.779663 0.000000 35 H 8.253815 3.058795 4.256965 4.739253 0.000000 36 H 9.985149 2.498109 4.714013 4.523973 1.776346 37 H 9.041035 2.475312 4.855034 4.871368 1.774353 38 H 8.712690 4.031751 2.592359 3.460473 3.481579 39 H 10.525761 4.311676 4.524648 4.584619 3.532026 40 H 13.939633 4.492691 6.144238 4.648626 6.441873 41 H 13.001247 5.798417 6.596812 6.120344 5.549360 42 H 11.829084 4.890920 3.587056 2.544328 6.824867 43 H 6.630529 5.144576 4.654978 5.374498 5.920461 44 H 11.039483 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837090 5.912221 7.075694 6.696515 46 H 4.596277 5.570195 4.496214 6.015848 3.807050 47 H 2.674027 8.950326 7.709043 9.123496 8.187715 48 H 2.674470 8.045957 6.706662 8.351591 6.071866 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939456 6.139852 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393126 7.164720 4.507247 5.345640 4.643436 43 H 6.815850 5.598357 6.650640 8.331594 9.348623 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999389 6.733026 7.454300 9.302720 11.181026 46 H 5.516843 4.917008 4.383091 6.004438 9.485084 47 H 9.730297 8.526101 8.819270 10.742555 13.283890 48 H 7.835133 7.195742 6.452890 8.072272 11.914034 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598093 0.000000 44 H 5.773459 4.165658 9.284028 0.000000 45 H 11.648917 9.211026 2.254677 10.087567 0.000000 46 H 8.470170 7.992491 4.791076 7.437632 4.296215 47 H 13.195934 11.108662 4.702318 11.263258 2.453246 48 H 10.512146 10.144069 6.341850 8.983147 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498760864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2846 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1325 377. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002944 -0.000002007 2 9 0.000000433 -0.000002124 -0.000000367 3 9 -0.000000278 0.000001390 0.000000442 4 8 -0.000000289 0.000001373 0.000000608 5 7 0.000000142 -0.000000977 0.000002910 6 7 0.000000140 -0.000000249 -0.000001409 7 7 -0.000000174 0.000000369 0.000003625 8 7 0.000000093 -0.000000970 0.000005091 9 7 -0.000000402 0.000002173 -0.000000792 10 6 -0.000000005 0.000000076 0.000000215 11 6 0.000000107 -0.000000345 -0.000001480 12 6 0.000000207 -0.000001237 0.000001336 13 6 -0.000000082 0.000000425 0.000000271 14 6 -0.000000129 0.000001010 -0.000002590 15 6 0.000000241 -0.000001003 -0.000001584 16 6 0.000000115 -0.000000696 0.000000012 17 6 -0.000000409 0.000001887 0.000000587 18 6 0.000000263 -0.000001143 -0.000001617 19 6 0.000000081 -0.000000393 0.000000024 20 6 -0.000000473 0.000002229 0.000000684 21 6 0.000000204 -0.000001652 0.000003821 22 6 0.000000594 -0.000002639 -0.000001973 23 6 -0.000000223 0.000001082 0.000000379 24 6 0.000000107 -0.000000464 -0.000001453 25 6 -0.000000261 0.000000310 0.000005046 26 6 0.000000299 -0.000001297 -0.000001752 27 6 -0.000000183 0.000001075 -0.000000966 28 6 0.000000173 -0.000000636 -0.000001554 29 6 -0.000000361 0.000001757 -0.000000814 30 6 -0.000000161 0.000000901 -0.000001090 31 6 -0.000000271 0.000001609 -0.000000943 32 1 0.000000298 -0.000001250 -0.000001849 33 1 0.000000238 -0.000001375 0.000001362 34 1 0.000000428 -0.000002314 0.000000983 35 1 -0.000000311 0.000001916 -0.000002274 36 1 -0.000000228 0.000001476 -0.000002554 37 1 -0.000000024 0.000000660 -0.000003786 38 1 -0.000000342 0.000001457 0.000001755 39 1 -0.000000568 0.000002770 0.000000824 40 1 0.000000264 -0.000001293 -0.000000196 41 1 -0.000000696 0.000003377 0.000000944 42 1 0.000000446 -0.000002776 0.000003506 43 1 0.000000772 -0.000003584 -0.000002129 44 1 -0.000000389 0.000001135 0.000005871 45 1 0.000000555 -0.000002483 -0.000002101 46 1 -0.000000312 0.000001722 -0.000000756 47 1 0.000000307 -0.000001282 -0.000001802 48 1 -0.000000568 0.000002947 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005871 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000013 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 119 DE= -1.05D-11 DEPred=-8.83D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00089 0.00220 0.00319 0.00359 0.00531 Eigenvalues --- 0.00574 0.00989 0.01253 0.01507 0.01555 Eigenvalues --- 0.01823 0.01939 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02150 0.02174 0.02178 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02253 Eigenvalues --- 0.02264 0.02275 0.02278 0.02309 0.02488 Eigenvalues --- 0.02523 0.02616 0.02945 0.03901 0.04585 Eigenvalues --- 0.04906 0.04992 0.05528 0.05621 0.05694 Eigenvalues --- 0.05888 0.05964 0.06638 0.06763 0.07054 Eigenvalues --- 0.07312 0.08295 0.08609 0.09460 0.12377 Eigenvalues --- 0.14658 0.15192 0.15819 0.15962 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16022 Eigenvalues --- 0.16062 0.16099 0.16196 0.17131 0.17481 Eigenvalues --- 0.17951 0.18928 0.20627 0.22035 0.22277 Eigenvalues --- 0.22759 0.22935 0.23417 0.23963 0.24246 Eigenvalues --- 0.24345 0.24667 0.24889 0.25009 0.25039 Eigenvalues --- 0.25238 0.25822 0.26000 0.26786 0.27613 Eigenvalues --- 0.28356 0.28896 0.29619 0.30374 0.31208 Eigenvalues --- 0.32942 0.33096 0.33986 0.34457 0.34529 Eigenvalues --- 0.34565 0.34636 0.34832 0.35139 0.35401 Eigenvalues --- 0.35412 0.35472 0.35483 0.35501 0.35570 Eigenvalues --- 0.35615 0.35682 0.35746 0.36065 0.36101 Eigenvalues --- 0.36370 0.41334 0.42457 0.42555 0.42894 Eigenvalues --- 0.42998 0.44315 0.45129 0.45707 0.46517 Eigenvalues --- 0.46784 0.47337 0.47612 0.47726 0.47998 Eigenvalues --- 0.49009 0.49357 0.49926 0.50420 0.53169 Eigenvalues --- 0.53474 0.54465 0.56318 0.57599 0.62092 Eigenvalues --- 0.64319 0.66821 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.62862215D-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= 8.86362449D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 -0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 -0.72786 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 -0.00000 -0.00000 -0.98690 D11 1.09876 -0.00000 0.00000 -0.00000 -0.00000 1.09876 D12 -3.12427 0.00000 0.00000 -0.00000 -0.00000 -3.12427 D13 2.10793 -0.00000 0.00000 0.00000 0.00000 2.10793 D14 -2.08959 -0.00000 0.00000 0.00000 0.00000 -2.08959 D15 -0.02944 0.00000 0.00000 0.00000 0.00000 -0.02944 D16 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D17 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D18 -3.10441 0.00000 0.00000 -0.00000 -0.00000 -3.10441 D19 0.04457 0.00000 0.00000 -0.00000 -0.00000 0.04457 D20 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D21 -3.12261 0.00000 0.00000 0.00000 0.00000 -3.12261 D22 0.00356 0.00000 0.00000 -0.00000 -0.00000 0.00356 D23 -3.13490 -0.00000 0.00000 0.00000 0.00000 -3.13490 D24 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D25 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D26 0.00806 -0.00000 0.00000 0.00000 0.00000 0.00806 D27 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D30 -0.92046 0.00000 0.00000 -0.00000 -0.00000 -0.92046 D31 1.24678 -0.00000 0.00000 -0.00000 -0.00000 1.24678 D32 -2.98774 0.00000 0.00000 -0.00000 -0.00000 -2.98774 D33 -2.99102 0.00000 0.00000 -0.00000 -0.00000 -2.99102 D34 -0.82378 -0.00000 0.00000 -0.00000 -0.00000 -0.82378 D35 1.22488 0.00000 0.00000 -0.00000 -0.00000 1.22488 D36 1.17607 0.00000 0.00000 -0.00000 -0.00000 1.17607 D37 -2.93987 -0.00000 0.00000 -0.00000 -0.00000 -2.93987 D38 -0.89121 0.00000 0.00000 -0.00000 -0.00000 -0.89121 D39 1.16809 -0.00000 0.00000 -0.00000 -0.00000 1.16809 D40 -0.91639 0.00000 0.00000 -0.00000 -0.00000 -0.91639 D41 -3.01735 -0.00000 0.00000 -0.00000 -0.00000 -3.01735 D42 -3.06381 -0.00000 0.00000 -0.00000 -0.00000 -3.06381 D43 1.13490 0.00000 0.00000 -0.00000 -0.00000 1.13490 D44 -0.96607 -0.00000 0.00000 -0.00000 -0.00000 -0.96607 D45 -0.95781 -0.00000 0.00000 -0.00000 -0.00000 -0.95781 D46 -3.04228 -0.00000 0.00000 -0.00000 -0.00000 -3.04228 D47 1.13994 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0.00000 0.00000 0.00000 -2.17972 D66 0.93421 0.00000 0.00000 0.00000 0.00000 0.93421 D67 -0.11354 0.00000 0.00000 0.00000 0.00000 -0.11354 D68 3.00038 -0.00000 0.00000 0.00000 0.00000 3.00038 D69 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D70 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D72 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D73 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00782 -0.00000 0.00000 0.00000 0.00000 0.00783 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12935 0.00000 0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13870 0.00000 0.00000 -0.00000 -0.00000 -3.13870 D78 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D79 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D80 -3.13940 -0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D86 -3.13672 0.00000 0.00000 0.00001 0.00001 -3.13672 D87 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D88 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D89 -3.05756 0.00000 0.00000 0.00004 0.00004 -3.05752 D90 0.08450 0.00000 0.00000 0.00004 0.00004 0.08455 D91 0.08756 0.00000 0.00000 0.00005 0.00005 0.08761 D92 -3.05356 0.00000 0.00000 0.00005 0.00005 -3.05351 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13732 -0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 0.00001 0.00001 0.01068 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00001 0.00001 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.503944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702335 2.570473 2 9 0 -3.564997 -1.114169 1.737629 3 9 0 -6.999097 -1.095564 -1.435144 4 8 0 -0.862144 0.280404 -1.255499 5 7 0 -2.126947 2.034446 0.725071 6 7 0 1.548479 -1.023542 0.234886 7 7 0 -1.823588 2.734432 -0.388046 8 7 0 -3.505500 3.733558 0.729312 9 7 0 8.645250 0.941882 -1.674424 10 6 0 -1.552604 -0.212120 -0.136555 11 6 0 -0.885705 -1.564381 0.263646 12 6 0 -1.427510 0.802199 1.023168 13 6 0 -3.028601 -0.454413 -0.474303 14 6 0 -0.803193 -2.516052 -0.930983 15 6 0 0.477800 -1.384747 0.873813 16 6 0 -3.962325 -0.889771 0.466352 17 6 0 -3.505768 -0.248702 -1.770253 18 6 0 2.649115 -0.969161 1.059427 19 6 0 -5.297604 -1.112381 0.175627 20 6 0 -4.837413 -0.458856 -2.113368 21 6 0 -3.131511 2.640544 1.374627 22 6 0 2.401410 -1.305537 2.367211 23 6 0 -5.712468 -0.887616 -1.128194 24 6 0 3.944252 -0.567406 0.492922 25 6 0 -2.680133 3.741450 -0.342084 26 6 0 5.121817 -0.587536 1.254824 27 6 0 4.012586 -0.151014 -0.844316 28 6 0 6.331143 -0.200213 0.703330 29 6 0 5.217093 0.237957 -1.407358 30 6 0 6.385646 0.216274 -0.634571 31 6 0 7.631334 0.616221 -1.208080 32 1 0 -1.529125 -2.009809 1.028758 33 1 0 -0.369368 1.031723 1.173159 34 1 0 -1.842809 0.403444 1.948683 35 1 0 -0.146164 -2.103354 -1.697942 36 1 0 -1.793761 -2.677189 -1.363963 37 1 0 -0.405025 -3.482875 -0.612474 38 1 0 -1.058663 1.234921 -1.317605 39 1 0 -2.798055 0.078635 -2.523534 40 1 0 -5.985817 -1.448919 0.941732 41 1 0 -5.195622 -0.296163 -3.123574 42 1 0 -3.545605 2.261308 2.298598 43 1 0 3.084233 -1.338168 3.204189 44 1 0 -2.700289 4.504340 -1.108300 45 1 0 5.100825 -0.914080 2.289256 46 1 0 3.102712 -0.136408 -1.433678 47 1 0 7.236271 -0.220366 1.300798 48 1 0 5.259436 0.559925 -2.442468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600767 4.267208 6.291881 0.000000 5 N 5.063951 3.606527 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119716 4.806279 7 N 5.921070 4.728924 6.523127 2.774725 1.349457 8 N 7.144560 4.951838 6.341176 4.780280 2.188015 9 N 9.346241 12.843660 15.778278 9.539580 11.090153 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661514 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462166 17 C 6.250053 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133426 4.649722 21 C 5.945900 3.797045 6.067252 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127380 5.861580 23 C 7.490148 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631321 11.124445 5.184322 6.609310 25 C 7.062641 5.355859 6.576088 4.014754 2.087749 26 C 4.699993 8.716145 12.426205 6.546971 7.726577 27 C 4.971359 8.063118 11.067901 4.911027 6.703214 28 C 6.074219 9.991931 13.530337 7.470701 8.748340 29 C 6.288585 9.425725 12.288790 6.081281 7.855542 30 C 6.761531 10.315654 13.472683 7.274622 8.810142 31 C 8.186045 11.705951 14.731982 8.500247 10.048506 32 H 2.768401 2.334404 6.068546 3.302691 4.099464 33 H 3.267976 3.890440 7.435181 2.589534 2.072515 34 H 3.397286 2.305130 6.347016 3.353151 2.058671 35 H 4.379794 4.946722 6.931623 2.527981 5.188052 36 H 4.785274 3.898742 5.440784 3.102747 5.164744 37 H 3.825527 4.595561 7.061007 3.845089 5.932527 38 H 5.197544 4.597215 6.382298 0.976513 2.439875 39 H 6.458070 4.490934 4.495786 2.323011 3.850846 40 H 6.934187 2.570190 2.607899 5.836987 5.203043 41 H 8.351362 5.192241 2.596606 4.754069 5.446152 42 H 5.850916 3.421828 6.093934 4.874069 2.130738 43 H 2.446363 6.812726 11.102063 6.171100 6.684081 44 H 7.997373 6.357254 7.067214 4.608913 3.128953 45 H 4.430974 8.685666 12.661446 7.039110 7.961228 46 H 4.901271 7.447923 10.147243 3.990684 6.059879 47 H 6.773856 10.846986 14.522296 8.507041 9.648082 48 H 7.112381 9.906888 12.410761 6.241856 8.171056 6 7 8 9 10 6 N 0.000000 7 N 5.087361 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698812 12.696934 0.000000 10 C 3.226932 2.969654 4.486859 10.377524 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428663 1.545785 13 C 4.666532 3.410019 4.383518 11.818153 1.533410 14 C 3.019470 5.376203 7.008328 10.088761 2.549673 15 C 1.298095 4.884292 6.487265 8.866451 2.553124 16 C 5.517285 4.294070 4.653279 12.918546 2.574774 17 C 5.492392 3.693144 4.701725 12.209583 2.546597 18 C 1.376308 5.984718 7.752666 6.861462 4.433726 19 C 6.846916 5.213874 5.196281 14.214284 3.864318 20 C 6.827355 4.717729 5.237476 13.562335 3.841697 21 C 6.052011 2.196928 1.323246 12.283089 3.593649 22 C 2.313833 6.462460 7.935161 7.769894 4.806104 23 C 7.389033 5.365672 5.447594 14.484112 4.329446 24 C 2.452421 6.704193 8.605403 5.392099 5.544177 25 C 6.396812 1.322826 1.352472 11.742105 4.116343 26 C 3.741539 7.872302 9.663261 4.830548 6.828233 27 C 2.828039 6.526477 8.607428 4.831674 5.610348 28 C 4.875570 8.735152 10.594091 3.509015 7.928368 29 C 4.212728 7.539401 9.636815 3.509857 6.902631 30 C 5.068657 8.590309 10.586134 2.591064 7.965385 31 C 6.463134 9.723930 11.726054 1.162565 9.283267 32 H 3.327852 4.960026 6.081282 10.933325 2.142473 33 H 2.963546 2.729713 4.163200 9.454107 2.159293 34 H 4.058845 3.300632 3.916767 11.109285 2.193479 35 H 2.788124 5.285239 7.158649 9.303923 2.827149 36 H 4.057270 5.498995 6.957696 11.052919 2.764282 37 H 3.253079 6.381034 7.968077 10.129842 3.498754 38 H 3.782601 1.922946 4.052168 9.714892 1.932041 39 H 5.264602 3.544454 4.943678 11.507190 2.708017 40 H 7.579327 6.049206 5.749363 15.054180 4.727129 41 H 7.569098 5.295114 5.825795 13.971490 4.711786 42 H 6.403033 3.226026 2.152159 12.889637 4.002482 43 H 3.357720 7.319625 8.675943 7.741086 5.824844 44 H 7.100257 2.102367 2.149252 11.905161 4.950401 45 H 4.105067 8.272066 9.904685 5.631901 7.116560 46 H 2.446784 5.796852 7.957614 5.651584 4.833242 47 H 5.842280 9.678020 11.460618 3.491130 8.905638 48 H 4.842189 7.688846 9.846636 3.492781 7.233062 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444986 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801620 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429633 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524921 24 C 4.937105 5.568914 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142381 26 C 6.166602 6.699158 8.332881 6.603231 4.727325 27 C 5.217130 5.830160 7.057427 5.365878 4.119317 28 C 7.357796 7.829676 9.436961 7.676772 5.974429 29 C 6.579120 7.097646 8.327150 6.637420 5.504344 30 C 7.539898 8.008547 9.439468 7.696289 6.304057 31 C 8.914088 9.331437 10.738664 9.001620 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761835 1.089980 2.830703 4.230452 3.120609 35 H 2.164542 4.181929 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093007 3.440646 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219682 2.408841 2.728674 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626458 5.709688 3.426319 5.387838 7.025087 42 H 5.084485 2.870896 3.915535 6.385466 5.613512 43 H 4.945540 5.449206 7.188815 5.796476 3.496614 44 H 6.481074 4.457462 5.009888 7.274360 6.979282 45 H 6.353308 6.867878 8.598611 6.913297 4.857711 46 H 4.563714 5.238319 6.214059 4.601250 3.711203 47 H 8.297503 8.728335 10.419854 8.653554 6.871319 48 H 7.042619 7.535554 8.578701 6.964315 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738762 4.286966 6.822387 4.495999 4.968148 22 C 6.654566 7.289051 1.372883 8.007195 8.555292 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792710 1.469597 9.263346 9.160904 25 C 4.872965 4.317714 7.249481 5.538850 5.043201 26 C 9.123303 9.148832 2.509596 10.488301 10.514159 27 C 8.115591 7.575787 2.480455 9.415103 8.945823 28 C 10.319260 10.143263 3.778282 11.676399 11.521168 29 C 9.436327 8.743960 3.759877 10.718587 10.103320 30 C 10.464983 9.967249 4.270427 11.786437 11.340180 31 C 11.810363 11.184775 5.698906 13.117171 12.547709 32 H 2.737014 3.852672 4.305993 3.966692 4.819043 33 H 4.135342 4.487780 3.623218 5.466239 5.743389 34 H 2.891722 4.125677 4.780398 4.168580 5.119714 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353742 2.998932 5.341285 4.134716 3.840107 37 H 4.532377 4.627628 4.294390 5.493421 5.571663 38 H 4.015976 2.897300 4.925025 5.070324 4.216760 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668798 4.780929 7.095493 4.354112 5.341676 43 H 7.573030 8.328272 2.219346 8.915064 9.581339 44 H 5.759227 4.866044 7.954519 6.319974 5.496433 45 H 9.244688 9.539171 2.743427 10.612920 10.879287 46 H 7.354755 6.617998 2.667358 8.608583 7.975684 47 H 11.249576 11.172447 4.654133 12.615853 12.549392 48 H 9.777716 8.828055 4.627650 11.004641 10.153451 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037198 8.844633 0.000000 24 C 7.818872 2.537353 9.797080 0.000000 25 C 2.088739 7.657313 5.589389 7.946443 0.000000 26 C 8.862972 3.025483 11.097321 1.402697 9.064252 27 C 7.984650 3.773953 9.757041 1.402233 7.758609 28 C 9.902644 4.408293 12.201457 2.424119 9.891041 29 C 9.122009 4.955585 10.990912 2.424829 8.704910 30 C 10.024482 5.215433 12.158396 2.801035 9.731432 31 C 11.251982 6.620270 13.428513 4.229534 10.809411 32 H 4.930826 4.211480 4.838607 5.685552 6.023371 33 H 3.202863 3.816511 6.126076 4.650511 3.870170 34 H 2.644789 4.594473 5.109624 6.045814 4.134127 35 H 6.391991 4.863345 5.725938 4.887793 6.513148 36 H 6.129253 5.779494 4.314443 6.389366 6.559636 37 H 6.991321 4.636314 5.930454 5.351455 7.578925 38 H 3.677035 5.657199 5.118489 5.617432 3.140620 39 H 4.676562 7.271160 3.372597 7.414518 4.264839 40 H 5.005814 8.508709 2.162030 9.979217 6.286148 41 H 5.754877 9.427749 2.144408 9.833103 5.510598 42 H 1.081211 6.934989 5.133607 8.207316 3.148502 43 H 7.603480 1.080668 9.816031 2.946977 8.462061 44 H 3.134424 8.477097 6.176310 8.510960 1.081432 45 H 9.013504 2.728765 11.340501 2.164408 9.441462 46 H 7.379944 4.038000 8.852402 2.146097 7.047741 47 H 10.755518 5.068601 13.191477 3.407417 10.804172 48 H 9.450248 5.897565 11.144746 3.408386 8.807410 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137922 8.072444 7.516553 8.388427 33 H 5.725537 4.966950 6.829001 6.204650 7.040103 34 H 7.068911 6.511062 8.290284 7.818735 8.626454 35 H 6.226408 4.672849 7.165442 5.859241 7.012559 36 H 7.684394 6.353366 8.742035 7.592894 8.706713 37 H 6.512740 5.538081 7.608100 6.788567 7.732879 38 H 6.938088 5.278484 7.794422 6.355085 7.544662 39 H 8.800236 7.018358 9.686726 8.094062 9.376967 40 H 11.145382 10.239267 12.382391 11.570176 12.582158 41 H 11.211816 9.487212 12.145811 10.566708 11.856792 42 H 9.183113 8.533666 10.303111 9.726918 10.555349 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627923 8.173414 10.343190 8.998689 10.058138 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357881 3.258344 0.000000 34 H 9.988484 2.601624 1.779663 0.000000 35 H 8.253820 3.058795 4.256966 4.739253 0.000000 36 H 9.985153 2.498108 4.714013 4.523973 1.776346 37 H 9.041041 2.475312 4.855035 4.871368 1.774353 38 H 8.712683 4.031751 2.592358 3.460473 3.481579 39 H 10.525758 4.311677 4.524648 4.584618 3.532026 40 H 13.939631 4.492691 6.144237 4.648625 6.441872 41 H 13.001245 5.798418 6.596812 6.120342 5.549360 42 H 11.829077 4.890922 3.587056 2.544329 6.824867 43 H 6.630526 5.144577 4.654978 5.374500 5.920461 44 H 11.039468 6.955054 4.764170 5.186305 7.108647 45 H 4.580028 6.837083 5.912261 7.075727 6.696493 46 H 4.596277 5.570201 4.496161 6.015811 3.807087 47 H 2.674027 8.950323 7.709070 9.123519 8.187700 48 H 2.674469 8.045962 6.706622 8.351561 6.071893 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154010 4.697137 2.411794 0.000000 40 H 4.939455 6.139851 6.048508 4.950083 0.000000 41 H 4.509787 6.277785 4.766568 2.499770 4.298834 42 H 6.393126 7.164721 4.507246 5.345639 4.643437 43 H 6.815850 5.598358 6.650638 8.331594 9.348625 44 H 7.243033 8.325244 3.664403 4.647506 7.102016 45 H 7.999368 6.732989 7.454323 9.302728 11.181033 46 H 5.516872 4.917056 4.383042 6.004422 9.485074 47 H 9.730283 8.526077 8.819287 10.742562 13.283896 48 H 7.835156 7.195779 6.452853 8.072260 11.914025 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472934 7.598096 0.000000 44 H 5.773460 4.165658 9.284026 0.000000 45 H 11.648921 9.211075 2.254683 10.087618 0.000000 46 H 8.470161 7.992436 4.791072 7.437556 4.296215 47 H 13.195938 11.108697 4.702319 11.263296 2.453247 48 H 10.512137 10.144020 6.341845 8.983075 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500183219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3026 261. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002964 -0.000001929 2 9 0.000000431 -0.000002135 -0.000000344 3 9 -0.000000261 0.000001390 0.000000444 4 8 -0.000000332 0.000001434 0.000000675 5 7 0.000000064 -0.000000879 0.000002980 6 7 0.000000002 -0.000000253 -0.000001489 7 7 -0.000000194 0.000000306 0.000003616 8 7 -0.000000077 -0.000001062 0.000005327 9 7 -0.000000469 0.000002155 -0.000000765 10 6 -0.000000088 0.000000122 0.000000097 11 6 0.000000071 -0.000000405 -0.000001492 12 6 0.000000194 -0.000001258 0.000001417 13 6 -0.000000118 0.000000406 0.000000335 14 6 -0.000000114 0.000001026 -0.000002591 15 6 0.000000310 -0.000000970 -0.000001669 16 6 0.000000168 -0.000000627 -0.000000172 17 6 -0.000000336 0.000001862 0.000000699 18 6 0.000000240 -0.000001157 -0.000001600 19 6 0.000000176 -0.000000412 0.000000138 20 6 -0.000000376 0.000002270 0.000000636 21 6 0.000000234 -0.000001695 0.000003834 22 6 0.000000528 -0.000002673 -0.000001889 23 6 -0.000000370 0.000001057 0.000000365 24 6 0.000000199 -0.000000447 -0.000001397 25 6 -0.000000064 0.000000338 0.000004869 26 6 0.000000278 -0.000001300 -0.000001688 27 6 -0.000000206 0.000001055 -0.000001029 28 6 0.000000170 -0.000000639 -0.000001453 29 6 -0.000000388 0.000001749 -0.000000908 30 6 -0.000000238 0.000000890 -0.000001077 31 6 -0.000000059 0.000001662 -0.000001026 32 1 0.000000300 -0.000001235 -0.000001850 33 1 0.000000242 -0.000001389 0.000001347 34 1 0.000000457 -0.000002296 0.000000967 35 1 -0.000000318 0.000001905 -0.000002265 36 1 -0.000000197 0.000001481 -0.000002538 37 1 -0.000000026 0.000000670 -0.000003782 38 1 -0.000000334 0.000001393 0.000001729 39 1 -0.000000589 0.000002770 0.000000819 40 1 0.000000237 -0.000001295 -0.000000208 41 1 -0.000000716 0.000003376 0.000000929 42 1 0.000000506 -0.000002749 0.000003405 43 1 0.000000760 -0.000003583 -0.000002133 44 1 -0.000000400 0.000001187 0.000005838 45 1 0.000000556 -0.000002444 -0.000002140 46 1 -0.000000334 0.000001690 -0.000000758 47 1 0.000000326 -0.000001251 -0.000001801 48 1 -0.000000553 0.000002924 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005838 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000041 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 21 22 120 DE= -8.19D-12 DEPred=-4.50D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00111 0.00163 0.00320 0.00362 0.00527 Eigenvalues --- 0.00575 0.00986 0.01251 0.01512 0.01552 Eigenvalues --- 0.01823 0.01937 0.01975 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02174 0.02178 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02272 0.02277 0.02309 0.02487 Eigenvalues --- 0.02523 0.02619 0.02946 0.03891 0.04810 Eigenvalues --- 0.04928 0.05045 0.05536 0.05622 0.05695 Eigenvalues --- 0.05886 0.05974 0.06642 0.06762 0.07060 Eigenvalues --- 0.07519 0.08269 0.08613 0.09447 0.12369 Eigenvalues --- 0.14715 0.15181 0.15730 0.15959 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16018 Eigenvalues --- 0.16062 0.16102 0.16189 0.17138 0.17501 Eigenvalues --- 0.17917 0.18904 0.20698 0.22040 0.22291 Eigenvalues --- 0.22759 0.22970 0.23409 0.23932 0.24257 Eigenvalues --- 0.24379 0.24680 0.24898 0.25008 0.25048 Eigenvalues --- 0.25212 0.25825 0.25999 0.26798 0.27644 Eigenvalues --- 0.28352 0.28937 0.29619 0.30377 0.31073 Eigenvalues --- 0.32885 0.33077 0.34021 0.34458 0.34528 Eigenvalues --- 0.34565 0.34613 0.34826 0.35144 0.35381 Eigenvalues --- 0.35404 0.35462 0.35483 0.35496 0.35562 Eigenvalues --- 0.35584 0.35676 0.35754 0.36065 0.36144 Eigenvalues --- 0.36392 0.41282 0.42435 0.42553 0.42903 Eigenvalues --- 0.43019 0.44373 0.45187 0.45704 0.46511 Eigenvalues --- 0.46790 0.47322 0.47622 0.47725 0.47998 Eigenvalues --- 0.49047 0.49332 0.49953 0.50259 0.53151 Eigenvalues --- 0.53468 0.54492 0.56304 0.57561 0.61915 Eigenvalues --- 0.64150 0.66701 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.56365413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11390633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 0.00000 -0.00000 -0.00000 2.15797 A69 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 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0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.469304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702311 2.570467 2 9 0 -3.564998 -1.114197 1.737614 3 9 0 -6.999090 -1.095566 -1.435169 4 8 0 -0.862144 0.280439 -1.255483 5 7 0 -2.126970 2.034442 0.725107 6 7 0 1.548486 -1.023537 0.234878 7 7 0 -1.823611 2.734447 -0.387998 8 7 0 -3.505543 3.733538 0.729363 9 7 0 8.645276 0.941810 -1.674446 10 6 0 -1.552606 -0.212107 -0.136549 11 6 0 -0.885699 -1.564369 0.263634 12 6 0 -1.427524 0.802197 1.023189 13 6 0 -3.028600 -0.454404 -0.474306 14 6 0 -0.803182 -2.516023 -0.931007 15 6 0 0.477805 -1.384735 0.873803 16 6 0 -3.962324 -0.889782 0.466339 17 6 0 -3.505765 -0.248675 -1.770254 18 6 0 2.649120 -0.969149 1.059422 19 6 0 -5.297601 -1.112397 0.175607 20 6 0 -4.837407 -0.458833 -2.113377 21 6 0 -3.131546 2.640519 1.374665 22 6 0 2.401409 -1.305516 2.367207 23 6 0 -5.712462 -0.887614 -1.128212 24 6 0 3.944260 -0.567406 0.492916 25 6 0 -2.680168 3.741455 -0.342027 26 6 0 5.121806 -0.587432 1.254851 27 6 0 4.012619 -0.151133 -0.844358 28 6 0 6.331136 -0.200128 0.703352 29 6 0 5.217129 0.237819 -1.407404 30 6 0 6.385663 0.216237 -0.634585 31 6 0 7.631356 0.616165 -1.208098 32 1 0 -1.529117 -2.009811 1.028740 33 1 0 -0.369384 1.031728 1.173186 34 1 0 -1.842822 0.403426 1.948697 35 1 0 -0.146159 -2.103311 -1.697964 36 1 0 -1.793750 -2.677164 -1.363988 37 1 0 -0.405006 -3.482848 -0.612513 38 1 0 -1.058669 1.234955 -1.317576 39 1 0 -2.798052 0.078678 -2.523529 40 1 0 -5.985814 -1.448951 0.941705 41 1 0 -5.195615 -0.296125 -3.123581 42 1 0 -3.545641 2.261264 2.298627 43 1 0 3.084230 -1.338150 3.204186 44 1 0 -2.700328 4.504356 -1.108232 45 1 0 5.100796 -0.913872 2.289315 46 1 0 3.102759 -0.136605 -1.433745 47 1 0 7.236248 -0.220200 1.300847 48 1 0 5.259490 0.559693 -2.442543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433433 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600753 4.267207 6.291882 0.000000 5 N 5.063928 3.606525 6.180719 2.932412 0.000000 6 N 2.560063 5.330493 8.709495 3.119722 4.806301 7 N 5.921046 4.728924 6.523124 2.774726 1.349457 8 N 7.144537 4.951832 6.341160 4.780278 2.188015 9 N 9.346244 12.843680 15.778286 9.539601 11.090219 10 C 3.853417 2.894128 5.668429 1.404048 2.473727 11 C 2.831029 3.090941 6.362330 2.389892 3.834729 12 C 3.661492 2.958339 6.378665 2.405043 1.447931 13 C 5.010265 2.369735 4.135110 2.417387 2.906180 14 C 3.915814 4.088311 6.376609 2.815842 5.020145 15 C 1.747397 4.142900 7.830640 3.016973 4.300899 16 C 5.223967 1.350692 3.588875 3.734327 3.462163 17 C 6.250047 3.613554 3.610101 2.744755 3.652468 18 C 2.535535 6.252699 9.966289 4.387394 5.651934 19 C 6.530855 2.332763 2.343063 4.864287 4.500828 20 C 7.395900 4.108364 2.353352 4.133427 4.649718 21 C 5.945877 3.797039 6.067239 4.199742 1.341055 22 C 1.710911 6.002584 10.142560 5.127370 5.861572 23 C 7.490145 3.588300 1.338984 4.990604 4.982866 24 C 3.976185 7.631331 11.124449 5.184329 6.609338 25 C 7.062617 5.355855 6.576079 4.014753 2.087749 26 C 4.699993 8.716141 12.426203 6.546956 7.726551 27 C 4.971361 8.063147 11.067914 4.911068 6.703320 28 C 6.074220 9.991931 13.530336 7.470693 8.748332 29 C 6.288587 9.425755 12.288804 6.081321 7.855651 30 C 6.761533 10.315670 13.472690 7.274638 8.810196 31 C 8.186048 11.705970 14.731990 8.500265 10.048567 32 H 2.768402 2.334404 6.068550 3.302691 4.099463 33 H 3.267951 3.890441 7.435180 2.589533 2.072515 34 H 3.397265 2.305130 6.347016 3.353151 2.058671 35 H 4.379805 4.946716 6.931614 2.527981 5.188052 36 H 4.785282 3.898733 5.440779 3.102754 5.164744 37 H 3.825545 4.595558 7.061007 3.845090 5.932527 38 H 5.197525 4.597215 6.382300 0.976513 2.439876 39 H 6.458064 4.490934 4.495786 2.323013 3.850843 40 H 6.934185 2.570190 2.607900 5.836987 5.203039 41 H 8.351358 5.192241 2.596606 4.754070 5.446147 42 H 5.850895 3.421820 6.093919 4.874066 2.130738 43 H 2.446362 6.812725 11.102063 6.171090 6.684072 44 H 7.997349 6.357251 7.067204 4.608913 3.128953 45 H 4.430975 8.685649 12.661439 7.039079 7.961149 46 H 4.901273 7.447966 10.147264 3.990760 6.060045 47 H 6.773856 10.846978 14.522290 8.507022 9.648043 48 H 7.112383 9.906928 12.410780 6.241915 8.171210 6 7 8 9 10 6 N 0.000000 7 N 5.087382 0.000000 8 N 6.958267 2.252903 0.000000 9 N 7.607399 10.698883 12.697024 0.000000 10 C 3.226942 2.969655 4.486856 10.377546 0.000000 11 C 2.493709 4.447934 5.928600 10.043733 1.559976 12 C 3.579298 2.425268 3.605170 10.428711 1.545784 13 C 4.666537 3.410017 4.383509 11.818169 1.533410 14 C 3.019462 5.376205 7.008323 10.088740 2.549673 15 C 1.298094 4.884293 6.487267 8.866452 2.553124 16 C 5.517290 4.294068 4.653270 12.918562 2.574773 17 C 5.492396 3.693141 4.701713 12.209595 2.546597 18 C 1.376308 5.984728 7.752682 6.861464 4.433730 19 C 6.846921 5.213873 5.196268 14.214298 3.864317 20 C 6.827358 4.717725 5.237461 13.562345 3.841697 21 C 6.052034 2.196929 1.323246 12.283168 3.593645 22 C 2.313833 6.462450 7.935155 7.769897 4.806098 23 C 7.389036 5.365669 5.447579 14.484122 4.329446 24 C 2.452421 6.704221 8.605439 5.392100 5.544187 25 C 6.396834 1.322826 1.352472 11.742190 4.116341 26 C 3.741543 7.872271 9.663232 4.830549 6.828224 27 C 2.828036 6.526593 8.607556 4.831675 5.610387 28 C 4.875573 8.735140 10.594085 3.509015 7.928365 29 C 4.212725 7.539521 9.636951 3.509858 6.902668 30 C 5.068657 8.590365 10.586204 2.591064 7.965403 31 C 6.463135 9.723995 11.726137 1.162565 9.283287 32 H 3.327851 4.960026 6.081278 10.933322 2.142473 33 H 2.963572 2.729711 4.163201 9.454162 2.159293 34 H 4.058863 3.300632 3.916767 11.109330 2.193480 35 H 2.788120 5.285240 7.158643 9.303905 2.827148 36 H 4.057265 5.498998 6.957690 11.052901 2.764284 37 H 3.253062 6.381035 7.968073 10.129802 3.498754 38 H 3.782612 1.922948 4.052168 9.714929 1.932042 39 H 5.264606 3.544452 4.943667 11.507202 2.708018 40 H 7.579331 6.049204 5.749350 15.054194 4.727128 41 H 7.569099 5.295110 5.825779 13.971497 4.711786 42 H 6.403055 3.226026 2.152159 12.889714 4.002478 43 H 3.357720 7.319613 8.675936 7.741092 5.824838 44 H 7.100279 2.102367 2.149252 11.905253 4.950400 45 H 4.105076 8.271980 9.904592 5.631900 7.116534 46 H 2.446776 5.797038 7.957807 5.651584 4.833306 47 H 5.842284 9.677974 11.460572 3.491131 8.905624 48 H 4.842184 7.689021 9.846831 3.492783 7.233114 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523609 2.526852 0.000000 14 C 1.529583 3.901189 3.067790 0.000000 15 C 1.504566 2.904353 3.870115 2.485575 0.000000 16 C 3.156228 3.098078 1.395066 3.818038 4.486173 17 C 3.568262 3.636859 1.396242 3.626176 4.914316 18 C 3.671854 4.444998 5.903709 4.274695 2.218507 19 C 4.435866 4.400178 2.450247 4.836793 5.823827 20 C 4.742192 4.801619 2.440974 4.680278 6.167010 21 C 4.894823 2.531136 3.606638 6.109609 5.429636 22 C 3.911152 4.572698 6.187374 4.755308 2.436552 23 C 5.068813 5.083766 2.796136 5.176064 6.524921 24 C 4.937106 5.568937 7.040530 5.325681 3.581817 25 C 5.633712 3.474503 4.212379 6.559422 6.142383 26 C 6.166606 6.699138 8.332874 6.603251 4.727328 27 C 5.217125 5.830242 7.057455 5.365832 4.119315 28 C 7.357800 7.829671 9.436959 7.676783 5.974431 29 C 6.579116 7.097727 8.327178 6.637376 5.504342 30 C 7.539898 8.008586 9.439481 7.696273 6.304057 31 C 8.914088 9.331482 10.738679 9.001601 7.714351 32 H 1.094437 2.813848 2.631899 2.150312 2.107714 33 H 2.798854 1.093089 3.463272 4.147572 2.578111 34 H 2.761836 1.089980 2.830704 4.230453 3.120613 35 H 2.164542 4.181931 3.539025 1.090978 2.742201 36 H 2.170719 4.235409 2.693891 1.093007 3.440646 37 H 2.163160 4.699221 4.009217 1.093039 2.718560 38 H 3.219682 2.408840 2.728674 3.779490 3.745086 39 H 3.758320 3.870534 2.129939 3.639795 4.941121 40 H 5.146287 5.084517 3.426270 5.612964 6.464294 41 H 5.626458 5.709686 3.426319 5.387837 7.025086 42 H 5.084482 2.870895 3.915526 6.385460 5.613515 43 H 4.945540 5.449198 7.188811 5.796480 3.496614 44 H 6.481074 4.457462 5.009883 7.274359 6.979283 45 H 6.353319 6.867818 8.598593 6.913344 4.857719 46 H 4.563705 5.238448 6.214104 4.601169 3.711198 47 H 8.297508 8.728307 10.419843 8.653579 6.871322 48 H 7.042612 7.535666 8.578740 6.964250 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638466 6.812397 0.000000 19 C 1.384575 2.782637 7.997001 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738753 4.286956 6.822402 4.495989 4.968136 22 C 6.654565 7.289047 1.372883 8.007195 8.555289 23 C 2.367610 2.385367 8.643404 1.386571 1.385686 24 C 7.913198 7.792714 1.469597 9.263352 9.160907 25 C 4.872960 4.317706 7.249494 5.538843 5.043191 26 C 9.123298 9.148824 2.509597 10.488298 10.514153 27 C 8.115617 7.575809 2.480455 9.415123 8.945839 28 C 10.319259 10.143259 3.778283 11.676398 11.521165 29 C 9.436353 8.743982 3.759877 10.718608 10.103337 30 C 10.464996 9.967258 4.270428 11.786448 11.340187 31 C 11.810378 11.184785 5.698908 13.117184 12.547717 32 H 2.737016 3.852675 4.305993 3.966694 4.819047 33 H 4.135342 4.487779 3.623233 5.466239 5.743387 34 H 2.891723 4.125677 4.780409 4.168581 5.119714 35 H 4.551919 3.838209 4.086940 5.570416 4.988455 36 H 3.353735 2.998934 5.341285 4.134709 3.840107 37 H 4.532375 4.627629 4.294383 5.493420 5.571664 38 H 4.015977 2.897301 4.925027 5.070325 4.216761 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649054 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668787 4.780919 7.095510 4.354098 5.341663 43 H 7.573029 8.328268 2.219346 8.915063 9.581336 44 H 5.759222 4.866036 7.954532 6.319968 5.496423 45 H 9.244672 9.539155 2.743430 10.612909 10.879275 46 H 7.354794 6.618035 2.667358 8.608614 7.975711 47 H 11.249567 11.172436 4.654134 12.615846 12.549383 48 H 9.777752 8.828087 4.627650 11.004671 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037185 8.844631 0.000000 24 C 7.818906 2.537354 9.797085 0.000000 25 C 2.088739 7.657304 5.589380 7.946475 0.000000 26 C 8.862947 3.025482 11.097317 1.402697 9.064220 27 C 7.984764 3.773956 9.757057 1.402233 7.758735 28 C 9.902640 4.408293 12.201455 2.424119 9.891031 29 C 9.122130 4.955588 10.990929 2.424830 8.705045 30 C 10.024544 5.215436 12.158404 2.801036 9.731498 31 C 11.252054 6.620273 13.428522 4.229535 10.809489 32 H 4.930822 4.211479 4.838610 5.685551 6.023369 33 H 3.202864 3.816503 6.126074 4.650540 3.870170 34 H 2.644789 4.594468 5.109624 6.045836 4.134127 35 H 6.391987 4.863352 5.725929 4.887789 6.513145 36 H 6.129246 5.779498 4.314439 6.389361 6.559635 37 H 6.991317 4.636321 5.930453 5.351438 7.578924 38 H 3.677035 5.657187 5.118490 5.617445 3.140621 39 H 4.676554 7.271155 3.372597 7.414522 4.264831 40 H 5.005803 8.508709 2.162031 9.979223 6.286142 41 H 5.754865 9.427746 2.144409 9.833105 5.510587 42 H 1.081211 6.934986 5.133592 8.207350 3.148502 43 H 7.603474 1.080668 9.816030 2.946979 8.462051 44 H 3.134424 8.477088 6.176301 8.510993 1.081432 45 H 9.013419 2.728762 11.340491 2.164409 9.441368 46 H 7.380118 4.038005 8.852429 2.146097 7.047940 47 H 10.755478 5.068600 13.191470 3.407417 10.804122 48 H 9.450418 5.897570 11.144770 3.408387 8.807608 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137916 8.072447 7.516547 8.388425 33 H 5.725514 4.967050 6.828995 6.204746 7.040151 34 H 7.068894 6.511135 8.290280 7.818808 8.626492 35 H 6.226432 4.672801 7.165457 5.859196 7.012545 36 H 7.684413 6.353327 8.742047 7.592855 8.706699 37 H 6.512766 5.538003 7.608111 6.788492 7.732846 38 H 6.938065 5.278554 7.794410 6.355155 7.544690 39 H 8.800228 7.018381 9.686721 8.094084 9.376975 40 H 11.145379 10.239287 12.382391 11.570196 12.582169 41 H 11.211810 9.487225 12.145806 10.566721 11.856796 42 H 9.183092 8.533774 10.303110 9.727032 10.555410 43 H 2.918082 4.319910 4.253430 5.319747 5.296390 44 H 9.627889 8.173546 10.343178 8.998832 10.058208 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357933 3.258344 0.000000 34 H 9.988527 2.601623 1.779663 0.000000 35 H 8.253803 3.058795 4.256971 4.739254 0.000000 36 H 9.985137 2.498107 4.714016 4.523971 1.776346 37 H 9.041004 2.475313 4.855037 4.871369 1.774353 38 H 8.712716 4.031752 2.592356 3.460473 3.481579 39 H 10.525769 4.311681 4.524647 4.584618 3.532021 40 H 13.939644 4.492692 6.144236 4.648625 6.441863 41 H 13.001251 5.798422 6.596810 6.120342 5.549352 42 H 11.829148 4.890916 3.587058 2.544329 6.824862 43 H 6.630533 5.144576 4.654969 5.374494 5.920469 44 H 11.039551 6.955053 4.764170 5.186305 7.108645 45 H 4.580027 6.837095 5.912188 7.075671 6.696543 46 H 4.596277 5.570189 4.496317 6.015922 3.806996 47 H 2.674028 8.950328 7.709037 9.123494 8.187730 48 H 2.674470 8.045952 6.706753 8.351661 6.071823 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980851 4.814775 0.000000 39 H 3.154017 4.697139 2.411794 0.000000 40 H 4.939445 6.139849 6.048508 4.950083 0.000000 41 H 4.509789 6.277786 4.766569 2.499769 4.298834 42 H 6.393117 7.164716 4.507246 5.345630 4.643423 43 H 6.815854 5.598365 6.650625 8.331588 9.348625 44 H 7.243033 8.325243 3.664404 4.647499 7.102009 45 H 7.999412 6.733060 7.454269 9.302711 11.181023 46 H 5.516803 4.916928 4.383168 6.004461 9.485103 47 H 9.730308 8.526112 8.819256 10.742549 13.283890 48 H 7.835096 7.195670 6.452958 8.072294 11.914052 41 42 43 44 45 41 H 0.000000 42 H 6.217957 0.000000 43 H 10.472931 7.598092 0.000000 44 H 5.773449 4.165658 9.284015 0.000000 45 H 11.648911 9.210996 2.254671 10.087520 0.000000 46 H 8.470183 7.992597 4.791081 7.437762 4.296216 47 H 13.195929 11.108662 4.702316 11.263242 2.453244 48 H 10.512158 10.144180 6.341854 8.983288 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758350 0.0625080 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1493921792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3387 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3503 807. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000002965 -0.000002008 2 9 0.000000402 -0.000002153 -0.000000351 3 9 -0.000000111 0.000001403 0.000000506 4 8 -0.000000350 0.000001285 0.000000632 5 7 0.000000315 -0.000001265 0.000002932 6 7 0.000000246 -0.000000111 -0.000001542 7 7 -0.000000237 0.000000363 0.000003719 8 7 0.000000073 -0.000000822 0.000005134 9 7 -0.000000249 0.000002236 -0.000000891 10 6 0.000000082 0.000000207 0.000000108 11 6 0.000000088 -0.000000442 -0.000001412 12 6 0.000000199 -0.000001109 0.000001501 13 6 -0.000000052 0.000000443 0.000000201 14 6 -0.000000069 0.000000934 -0.000002627 15 6 0.000000193 -0.000001084 -0.000001476 16 6 -0.000000106 -0.000000717 0.000000006 17 6 -0.000000423 0.000001847 0.000000584 18 6 0.000000131 -0.000001255 -0.000001679 19 6 0.000000371 -0.000000398 0.000000251 20 6 -0.000000439 0.000002244 0.000000729 21 6 0.000000201 -0.000001598 0.000003726 22 6 0.000000619 -0.000002604 -0.000001924 23 6 -0.000000473 0.000001092 0.000000142 24 6 0.000000181 -0.000000414 -0.000001424 25 6 -0.000000388 0.000000405 0.000005002 26 6 0.000000330 -0.000001333 -0.000001665 27 6 -0.000000162 0.000001124 -0.000001108 28 6 0.000000291 -0.000000606 -0.000001572 29 6 -0.000000309 0.000001764 -0.000000795 30 6 -0.000000092 0.000000952 -0.000001214 31 6 -0.000000662 0.000001455 -0.000000680 32 1 0.000000293 -0.000001163 -0.000001873 33 1 0.000000243 -0.000001420 0.000001356 34 1 0.000000460 -0.000002324 0.000000926 35 1 -0.000000295 0.000001935 -0.000002285 36 1 -0.000000200 0.000001504 -0.000002533 37 1 -0.000000053 0.000000688 -0.000003758 38 1 -0.000000401 0.000001409 0.000001779 39 1 -0.000000538 0.000002776 0.000000832 40 1 0.000000200 -0.000001294 -0.000000238 41 1 -0.000000717 0.000003369 0.000000932 42 1 0.000000477 -0.000002802 0.000003466 43 1 0.000000768 -0.000003598 -0.000002137 44 1 -0.000000367 0.000001137 0.000005854 45 1 0.000000542 -0.000002468 -0.000002145 46 1 -0.000000319 0.000001714 -0.000000721 47 1 0.000000286 -0.000001281 -0.000001826 48 1 -0.000000577 0.000002939 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005854 RMS 0.000001601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000054 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 22 121 DE= 3.41D-11 DEPred=-2.47D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.84830243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61031 0.38969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 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D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00142 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 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 0.000033 0.000004 NO Predicted change in Energy=-1.308712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702345 2.570463 2 9 0 -3.564996 -1.114177 1.737624 3 9 0 -6.999098 -1.095557 -1.435147 4 8 0 -0.862146 0.280415 -1.255497 5 7 0 -2.126948 2.034443 0.725085 6 7 0 1.548480 -1.023541 0.234880 7 7 0 -1.823593 2.734436 -0.388028 8 7 0 -3.505504 3.733553 0.729340 9 7 0 8.645256 0.941868 -1.674426 10 6 0 -1.552605 -0.212117 -0.136556 11 6 0 -0.885704 -1.564380 0.263636 12 6 0 -1.427510 0.802195 1.023173 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803191 -2.516043 -0.930999 15 6 0 0.477801 -1.384750 0.873804 16 6 0 -3.962325 -0.889772 0.466348 17 6 0 -3.505769 -0.248690 -1.770253 18 6 0 2.649115 -0.969162 1.059423 19 6 0 -5.297604 -1.112382 0.175623 20 6 0 -4.837414 -0.458844 -2.113369 21 6 0 -3.131512 2.640536 1.374647 22 6 0 2.401408 -1.305545 2.367205 23 6 0 -5.712468 -0.887609 -1.128196 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680140 3.741453 -0.342058 26 6 0 5.121805 -0.587471 1.254843 27 6 0 4.012601 -0.151082 -0.844338 28 6 0 6.331133 -0.200151 0.703349 29 6 0 5.217109 0.237885 -1.407381 30 6 0 6.385650 0.216266 -0.634573 31 6 0 7.631339 0.616210 -1.208082 32 1 0 -1.529124 -2.009813 1.028745 33 1 0 -0.369367 1.031719 1.173164 34 1 0 -1.842807 0.403433 1.948686 35 1 0 -0.146162 -2.103340 -1.697956 36 1 0 -1.793759 -2.677178 -1.363982 37 1 0 -0.405024 -3.482869 -0.612497 38 1 0 -1.058667 1.234931 -1.317598 39 1 0 -2.798058 0.078651 -2.523533 40 1 0 -5.985816 -1.448925 0.941727 41 1 0 -5.195624 -0.296145 -3.123573 42 1 0 -3.545602 2.261293 2.298617 43 1 0 3.084230 -1.338185 3.204183 44 1 0 -2.700298 4.504348 -1.108269 45 1 0 5.100803 -0.913955 2.289294 46 1 0 3.102736 -0.136525 -1.433715 47 1 0 7.236251 -0.220253 1.300833 48 1 0 5.259462 0.559800 -2.442507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063948 3.606525 6.180723 2.932413 0.000000 6 N 2.560063 5.330487 8.709493 3.119718 4.806281 7 N 5.921068 4.728922 6.523124 2.774725 1.349457 8 N 7.144556 4.951835 6.341176 4.780281 2.188015 9 N 9.346243 12.843662 15.778282 9.539586 11.090165 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661511 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088318 6.376614 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016978 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462164 17 C 6.250052 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252692 9.966287 4.387396 5.651920 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133425 4.649723 21 C 5.945895 3.797042 6.067253 4.199744 1.341055 22 C 1.710911 6.002581 10.142559 5.127380 5.861577 23 C 7.490145 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631321 11.124447 5.184325 6.609312 25 C 7.062639 5.355856 6.576086 4.014755 2.087749 26 C 4.699993 8.716135 12.426202 6.546961 7.726545 27 C 4.971361 8.063129 11.067909 4.911048 6.703258 28 C 6.074220 9.991923 13.530335 7.470694 8.748315 29 C 6.288587 9.425736 12.288798 6.081300 7.855584 30 C 6.761532 10.315655 13.472686 7.274627 8.810151 31 C 8.186047 11.705953 14.731986 8.500252 10.048517 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267974 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946724 6.931625 2.527982 5.188052 36 H 4.785275 3.898744 5.440785 3.102745 5.164744 37 H 3.825528 4.595562 7.061008 3.845090 5.932527 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850848 40 H 6.934184 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850909 3.421825 6.093937 4.874069 2.130738 43 H 2.446362 6.812722 11.102061 6.171101 6.684080 44 H 7.997371 6.357250 7.067210 4.608914 3.128953 45 H 4.430975 8.685649 12.661439 7.039092 7.961167 46 H 4.901272 7.447943 10.147256 3.990725 6.059960 47 H 6.773856 10.846973 14.522290 8.507028 9.648038 48 H 7.112382 9.906904 12.410773 6.241885 8.171124 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698828 12.696951 0.000000 10 C 3.226934 2.969654 4.486859 10.377528 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428671 1.545785 13 C 4.666533 3.410017 4.383517 11.818157 1.533410 14 C 3.019469 5.376203 7.008329 10.088755 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294067 4.653277 12.918549 2.574774 17 C 5.492394 3.693143 4.701726 12.209588 2.546597 18 C 1.376308 5.984720 7.752665 6.861463 4.433727 19 C 6.846917 5.213872 5.196279 14.214288 3.864318 20 C 6.827357 4.717727 5.237477 13.562340 3.841697 21 C 6.052012 2.196928 1.323246 12.283102 3.593649 22 C 2.313833 6.462460 7.935157 7.769896 4.806103 23 C 7.389034 5.365669 5.447594 14.484116 4.329446 24 C 2.452421 6.704198 8.605406 5.392099 5.544178 25 C 6.396815 1.322826 1.352472 11.742124 4.116343 26 C 3.741542 7.872271 9.663222 4.830549 6.828223 27 C 2.828037 6.526530 8.607482 4.831675 5.610365 28 C 4.875572 8.735128 10.594061 3.509015 7.928360 29 C 4.212725 7.539451 9.636869 3.509858 6.902646 30 C 5.068657 8.590322 10.586146 2.591064 7.965389 31 C 6.463134 9.723946 11.726069 1.162565 9.283271 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963547 2.729714 4.163200 9.454114 2.159293 34 H 4.058844 3.300632 3.916767 11.109290 2.193480 35 H 2.788124 5.285240 7.158650 9.303917 2.827150 36 H 4.057269 5.498994 6.957696 11.052914 2.764282 37 H 3.253078 6.381034 7.968077 10.129835 3.498754 38 H 3.782605 1.922947 4.052169 9.714903 1.932041 39 H 5.264604 3.544454 4.943680 11.507196 2.708017 40 H 7.579327 6.049203 5.749360 15.054183 4.727129 41 H 7.569099 5.295113 5.825797 13.971495 4.711786 42 H 6.403032 3.226026 2.152159 12.889647 4.002482 43 H 3.357720 7.319628 8.675942 7.741090 5.824844 44 H 7.100262 2.102367 2.149253 11.905184 4.950400 45 H 4.105073 8.272005 9.904610 5.631900 7.116541 46 H 2.446778 5.796947 7.957710 5.651584 4.833274 47 H 5.842283 9.677976 11.460562 3.491130 8.905624 48 H 4.842186 7.688927 9.846722 3.492782 7.233085 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444985 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572702 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937106 5.568915 7.040524 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166605 6.699132 8.332874 6.603248 4.727327 27 C 5.217127 5.830192 7.057440 5.365855 4.119316 28 C 7.357799 7.829657 9.436956 7.676785 5.974431 29 C 6.579117 7.097675 8.327163 6.637399 5.504343 30 C 7.539898 8.008552 9.439471 7.696286 6.304057 31 C 8.914087 9.331444 10.738668 9.001616 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093006 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353315 6.867831 8.598597 6.913329 4.857717 46 H 4.563708 5.238380 6.214082 4.601206 3.711199 47 H 8.297507 8.728302 10.419844 8.653575 6.871321 48 H 7.042614 7.535601 8.578720 6.964283 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286968 6.822384 4.495999 4.968150 22 C 6.654564 7.289050 1.372883 8.007193 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792712 1.469597 9.263347 9.160906 25 C 4.872962 4.317713 7.249482 5.538847 5.043200 26 C 9.123296 9.148827 2.509597 10.488296 10.514155 27 C 8.115602 7.575799 2.480455 9.415112 8.945833 28 C 10.319254 10.143259 3.778283 11.676394 11.521165 29 C 9.436338 8.743971 3.759877 10.718596 10.103330 30 C 10.464985 9.967253 4.270428 11.786439 11.340184 31 C 11.810366 11.184779 5.698907 13.117174 12.547713 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623217 5.466239 5.743389 34 H 2.891723 4.125678 4.780394 4.168582 5.119715 35 H 4.551929 3.838218 4.086939 5.570427 4.988465 36 H 3.353745 2.998931 5.341286 4.134719 3.840107 37 H 4.532377 4.627627 4.294391 5.493422 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216758 39 H 3.351529 1.084177 6.603573 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668798 4.780932 7.095489 4.354113 5.341680 43 H 7.573028 8.328272 2.219346 8.915061 9.581338 44 H 5.759224 4.866043 7.954522 6.319970 5.496431 45 H 9.244674 9.539161 2.743430 10.612910 10.879280 46 H 7.354774 6.618020 2.667357 8.608599 7.975701 47 H 11.249565 11.172439 4.654134 12.615844 12.549386 48 H 9.777732 8.828072 4.627650 11.004655 10.153466 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037199 8.844631 0.000000 24 C 7.818873 2.537353 9.797082 0.000000 25 C 2.088739 7.657312 5.589387 7.946448 0.000000 26 C 8.862935 3.025482 11.097317 1.402697 9.064216 27 C 7.984696 3.773955 9.757050 1.402233 7.758665 28 C 9.902615 4.408293 12.201454 2.424119 9.891013 29 C 9.122054 4.955587 10.990921 2.424830 8.704966 30 C 10.024491 5.215435 12.158399 2.801036 9.731446 31 C 11.251993 6.620272 13.428516 4.229534 10.809428 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816508 6.126076 4.650511 3.870171 34 H 2.644789 4.594467 5.109626 6.045812 4.134127 35 H 6.391992 4.863345 5.725941 4.887793 6.513149 36 H 6.129254 5.779495 4.314445 6.389366 6.559636 37 H 6.991320 4.636316 5.930454 5.351455 7.578925 38 H 3.677036 5.657200 5.118488 5.617437 3.140622 39 H 4.676565 7.271160 3.372597 7.414521 4.264840 40 H 5.005813 8.508706 2.162030 9.979217 6.286145 41 H 5.754880 9.427749 2.144408 9.833105 5.510598 42 H 1.081211 6.934982 5.133609 8.207314 3.148502 43 H 7.603478 1.080668 9.816030 2.946979 8.462063 44 H 3.134424 8.477098 6.176307 8.510967 1.081432 45 H 9.013434 2.728763 11.340493 2.164408 9.441393 46 H 7.380028 4.038003 8.852418 2.146097 7.047842 47 H 10.755467 5.068601 13.191470 3.407417 10.804120 48 H 9.450321 5.897568 11.144759 3.408387 8.807501 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516550 8.388427 33 H 5.725507 4.966989 6.828977 6.204683 7.040109 34 H 7.068885 6.511088 8.290263 7.818759 8.626457 35 H 6.226425 4.672824 7.165454 5.859219 7.012554 36 H 7.684410 6.353346 8.742047 7.592875 8.706709 37 H 6.512767 5.538047 7.608120 6.788536 7.732873 38 H 6.938072 5.278519 7.794410 6.355118 7.544670 39 H 8.800231 7.018372 9.686723 8.094074 9.376971 40 H 11.145376 10.239276 12.382386 11.570184 12.582160 41 H 11.211813 9.487221 12.145809 10.566717 11.856795 42 H 9.183076 8.533707 10.303081 9.726958 10.555354 43 H 2.918083 4.319908 4.253430 5.319745 5.296388 44 H 9.627887 8.173475 10.343162 8.998750 10.058155 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357888 3.258345 0.000000 34 H 9.988488 2.601624 1.779663 0.000000 35 H 8.253815 3.058795 4.256964 4.739253 0.000000 36 H 9.985148 2.498109 4.714013 4.523974 1.776346 37 H 9.041034 2.475312 4.855034 4.871367 1.774353 38 H 8.712693 4.031751 2.592359 3.460473 3.481579 39 H 10.525764 4.311676 4.524648 4.584619 3.532027 40 H 13.939634 4.492691 6.144238 4.648626 6.441874 41 H 13.001250 5.798416 6.596812 6.120344 5.549362 42 H 11.829085 4.890921 3.587055 2.544328 6.824867 43 H 6.630530 5.144575 4.654978 5.374496 5.920461 44 H 11.039489 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837092 5.912204 7.075680 6.696524 46 H 4.596277 5.570193 4.496233 6.015861 3.807036 47 H 2.674027 8.950328 7.709031 9.123486 8.187721 48 H 2.674470 8.045956 6.706676 8.351602 6.071857 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154008 4.697136 2.411792 0.000000 40 H 4.939458 6.139852 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766566 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345642 4.643437 43 H 6.815850 5.598357 6.650641 8.331594 9.348621 44 H 7.243032 8.325245 3.664404 4.647507 7.102011 45 H 7.999398 6.733041 7.454291 9.302718 11.181023 46 H 5.516833 4.916991 4.383110 6.004446 9.485088 47 H 9.730303 8.526111 8.819264 10.742554 13.283887 48 H 7.835124 7.195728 6.452904 8.072279 11.914038 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598090 0.000000 44 H 5.773459 4.165658 9.284029 0.000000 45 H 11.648916 9.211005 2.254675 10.087548 0.000000 46 H 8.470176 7.992511 4.791078 7.437662 4.296215 47 H 13.195934 11.108646 4.702317 11.263243 2.453245 48 H 10.512151 10.144087 6.341851 8.983175 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498047225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2852 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002940 -0.000002016 2 9 0.000000467 -0.000002140 -0.000000281 3 9 -0.000000188 0.000001403 0.000000463 4 8 -0.000000286 0.000001334 0.000000593 5 7 0.000000169 -0.000000997 0.000002890 6 7 0.000000169 -0.000000256 -0.000001378 7 7 -0.000000137 0.000000417 0.000003588 8 7 0.000000066 -0.000000994 0.000005128 9 7 -0.000000388 0.000002161 -0.000000803 10 6 0.000000060 0.000000091 0.000000265 11 6 0.000000153 -0.000000367 -0.000001498 12 6 0.000000228 -0.000001266 0.000001338 13 6 0.000000045 0.000000452 0.000000302 14 6 -0.000000116 0.000001017 -0.000002588 15 6 0.000000177 -0.000001008 -0.000001571 16 6 -0.000000028 -0.000000728 0.000000016 17 6 -0.000000509 0.000001902 0.000000448 18 6 0.000000380 -0.000001121 -0.000001673 19 6 0.000000017 -0.000000387 -0.000000082 20 6 -0.000000534 0.000002203 0.000000750 21 6 0.000000130 -0.000001572 0.000003811 22 6 0.000000597 -0.000002614 -0.000002002 23 6 -0.000000204 0.000001079 0.000000399 24 6 0.000000103 -0.000000453 -0.000001470 25 6 -0.000000236 0.000000251 0.000005060 26 6 0.000000139 -0.000001298 -0.000001774 27 6 -0.000000205 0.000001015 -0.000000841 28 6 0.000000178 -0.000000661 -0.000001401 29 6 -0.000000500 0.000001730 -0.000000894 30 6 -0.000000177 0.000000905 -0.000001119 31 6 -0.000000142 0.000001661 -0.000000992 32 1 0.000000283 -0.000001248 -0.000001843 33 1 0.000000230 -0.000001378 0.000001357 34 1 0.000000421 -0.000002316 0.000000987 35 1 -0.000000317 0.000001912 -0.000002271 36 1 -0.000000237 0.000001474 -0.000002557 37 1 -0.000000028 0.000000667 -0.000003787 38 1 -0.000000357 0.000001494 0.000001763 39 1 -0.000000548 0.000002782 0.000000823 40 1 0.000000291 -0.000001291 -0.000000201 41 1 -0.000000678 0.000003380 0.000000956 42 1 0.000000442 -0.000002792 0.000003513 43 1 0.000000774 -0.000003586 -0.000002124 44 1 -0.000000389 0.000001148 0.000005860 45 1 0.000000571 -0.000002455 -0.000002106 46 1 -0.000000281 0.000001714 -0.000000768 47 1 0.000000344 -0.000001260 -0.000001791 48 1 -0.000000543 0.000002936 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000001598 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 0.000000038 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= 1.64D-11 DEPred=-1.31D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.88900535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63852 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09278 A78 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13423 0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80787 0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 0.00000 0.00000 -0.72786 D7 1.39388 -0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 -0.00000 -0.00000 3.10424 D9 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00001 -0.00001 -0.98691 D11 1.09877 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0.00000 0.00000 0.00000 0.00000 3.13843 D30 -0.92046 -0.00000 0.00000 -0.00001 -0.00001 -0.92046 D31 1.24678 -0.00000 0.00000 -0.00001 -0.00001 1.24678 D32 -2.98774 -0.00000 0.00000 -0.00001 -0.00001 -2.98774 D33 -2.99102 -0.00000 0.00000 -0.00001 -0.00001 -2.99103 D34 -0.82378 -0.00000 0.00000 -0.00001 -0.00001 -0.82379 D35 1.22488 -0.00000 0.00000 -0.00001 -0.00001 1.22488 D36 1.17607 -0.00000 0.00000 -0.00001 -0.00001 1.17607 D37 -2.93987 0.00000 0.00000 -0.00001 -0.00001 -2.93988 D38 -0.89121 -0.00000 0.00000 -0.00001 -0.00001 -0.89121 D39 1.16809 -0.00000 0.00000 0.00000 0.00000 1.16809 D40 -0.91638 -0.00000 0.00000 0.00000 0.00000 -0.91638 D41 -3.01735 -0.00000 0.00000 0.00000 0.00000 -3.01735 D42 -3.06381 0.00000 0.00000 0.00000 0.00000 -3.06381 D43 1.13490 0.00000 0.00000 0.00000 0.00000 1.13490 D44 -0.96607 0.00000 0.00000 0.00000 0.00000 -0.96607 D45 -0.95781 0.00000 0.00000 0.00000 0.00000 -0.95780 D46 -3.04228 -0.00000 0.00000 0.00000 0.00000 -3.04228 D47 1.13994 -0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 -0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 -0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98315 0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 -0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 -0.00000 0.00000 -0.00000 -0.00000 1.12619 D55 -0.97610 -0.00000 0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 -0.00000 0.00000 -0.00000 -0.00000 -3.06538 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02294 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 -0.00000 -0.00000 1.06339 D62 -1.02588 -0.00000 0.00000 -0.00000 -0.00000 -1.02589 D63 1.92459 -0.00000 0.00000 -0.00003 -0.00003 1.92457 D64 -1.24467 -0.00000 0.00000 -0.00002 -0.00002 -1.24469 D65 -2.17972 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0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13673 -0.00000 0.00000 -0.00001 -0.00001 -3.13673 D87 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D88 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D89 -3.05758 -0.00000 0.00000 -0.00005 -0.00005 -3.05763 D90 0.08449 -0.00000 0.00000 -0.00005 -0.00005 0.08443 D91 0.08754 -0.00000 0.00000 -0.00006 -0.00006 0.08749 D92 -3.05357 -0.00000 0.00000 -0.00006 -0.00006 -3.05363 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13732 -0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13139 -0.00000 0.00000 -0.00001 -0.00001 -3.13140 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13331 -0.00000 0.00000 0.00001 0.00001 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.425174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702303 2.570467 2 9 0 -3.565002 -1.114206 1.737609 3 9 0 -6.999085 -1.095569 -1.435182 4 8 0 -0.862144 0.280450 -1.255476 5 7 0 -2.126976 2.034441 0.725118 6 7 0 1.548488 -1.023534 0.234876 7 7 0 -1.823616 2.734453 -0.387981 8 7 0 -3.505555 3.733533 0.729378 9 7 0 8.645281 0.941786 -1.674457 10 6 0 -1.552607 -0.212102 -0.136546 11 6 0 -0.885698 -1.564365 0.263632 12 6 0 -1.427528 0.802197 1.023197 13 6 0 -3.028599 -0.454401 -0.474307 14 6 0 -0.803179 -2.516015 -0.931012 15 6 0 0.477806 -1.384731 0.873802 16 6 0 -3.962325 -0.889786 0.466334 17 6 0 -3.505762 -0.248667 -1.770255 18 6 0 2.649121 -0.969145 1.059420 19 6 0 -5.297601 -1.112403 0.175598 20 6 0 -4.837403 -0.458827 -2.113382 21 6 0 -3.131557 2.640512 1.374675 22 6 0 2.401410 -1.305509 2.367207 23 6 0 -5.712459 -0.887615 -1.128220 24 6 0 3.944262 -0.567406 0.492914 25 6 0 -2.680177 3.741458 -0.342008 26 6 0 5.121802 -0.587402 1.254858 27 6 0 4.012626 -0.151167 -0.844370 28 6 0 6.331134 -0.200104 0.703357 29 6 0 5.217138 0.237779 -1.407419 30 6 0 6.385667 0.216226 -0.634591 31 6 0 7.631361 0.616147 -1.208107 32 1 0 -1.529115 -2.009810 1.028737 33 1 0 -0.369389 1.031729 1.173196 34 1 0 -1.842827 0.403420 1.948702 35 1 0 -0.146155 -2.103300 -1.697966 36 1 0 -1.793746 -2.677156 -1.363993 37 1 0 -0.405001 -3.482840 -0.612520 38 1 0 -1.058672 1.234965 -1.317566 39 1 0 -2.798049 0.078691 -2.523526 40 1 0 -5.985814 -1.448963 0.941693 41 1 0 -5.195609 -0.296116 -3.123586 42 1 0 -3.545655 2.261250 2.298634 43 1 0 3.084230 -1.338145 3.204186 44 1 0 -2.700335 4.504364 -1.108209 45 1 0 5.100788 -0.913813 2.289331 46 1 0 3.102771 -0.136660 -1.433763 47 1 0 7.236242 -0.220153 1.300858 48 1 0 5.259504 0.559627 -2.442565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600748 4.267208 6.291881 0.000000 5 N 5.063921 3.606527 6.180721 2.932412 0.000000 6 N 2.560063 5.330497 8.709494 3.119723 4.806306 7 N 5.921038 4.728926 6.523127 2.774727 1.349457 8 N 7.144531 4.951832 6.341159 4.780277 2.188015 9 N 9.346244 12.843688 15.778285 9.539605 11.090238 10 C 3.853414 2.894129 5.668429 1.404048 2.473726 11 C 2.831030 3.090942 6.362330 2.389892 3.834729 12 C 3.661486 2.958340 6.378666 2.405042 1.447931 13 C 5.010264 2.369735 4.135110 2.417387 2.906180 14 C 3.915816 4.088309 6.376606 2.815843 5.020145 15 C 1.747397 4.142903 7.830640 3.016972 4.300899 16 C 5.223969 1.350693 3.588875 3.734327 3.462164 17 C 6.250046 3.613555 3.610100 2.744754 3.652468 18 C 2.535535 6.252704 9.966288 4.387393 5.651937 19 C 6.530856 2.332763 2.343063 4.864287 4.500829 20 C 7.395900 4.108364 2.353352 4.133426 4.649718 21 C 5.945871 3.797038 6.067237 4.199741 1.341055 22 C 1.710911 6.002587 10.142561 5.127366 5.861570 23 C 7.490146 3.588300 1.338983 4.990603 4.982867 24 C 3.976185 7.631336 11.124448 5.184329 6.609346 25 C 7.062610 5.355857 6.576080 4.014753 2.087749 26 C 4.699993 8.716142 12.426201 6.546951 7.726544 27 C 4.971362 8.063157 11.067915 4.911078 6.703349 28 C 6.074221 9.991935 13.530334 7.470690 8.748330 29 C 6.288588 9.425765 12.288804 6.081330 7.855681 30 C 6.761534 10.315677 13.472689 7.274640 8.810210 31 C 8.186048 11.705977 14.731989 8.500269 10.048585 32 H 2.768404 2.334404 6.068550 3.302691 4.099462 33 H 3.267942 3.890442 7.435180 2.589532 2.072515 34 H 3.397260 2.305132 6.347018 3.353151 2.058671 35 H 4.379807 4.946716 6.931610 2.527983 5.188053 36 H 4.785285 3.898730 5.440775 3.102755 5.164743 37 H 3.825550 4.595556 7.061004 3.845091 5.932526 38 H 5.197520 4.597215 6.382298 0.976513 2.439876 39 H 6.458061 4.490935 4.495786 2.323012 3.850843 40 H 6.934188 2.570190 2.607899 5.836986 5.203041 41 H 8.351357 5.192241 2.596606 4.754069 5.446148 42 H 5.850890 3.421816 6.093915 4.874064 2.130738 43 H 2.446361 6.812729 11.102064 6.171086 6.684069 44 H 7.997341 6.357252 7.067206 4.608913 3.128953 45 H 4.430975 8.685647 12.661436 7.039069 7.961127 46 H 4.901273 7.447979 10.147266 3.990779 6.060091 47 H 6.773856 10.846979 14.522287 8.507016 9.648032 48 H 7.112383 9.906940 12.410781 6.241930 8.171253 6 7 8 9 10 6 N 0.000000 7 N 5.087387 0.000000 8 N 6.958273 2.252903 0.000000 9 N 7.607399 10.698901 12.697051 0.000000 10 C 3.226944 2.969656 4.486855 10.377551 0.000000 11 C 2.493709 4.447935 5.928599 10.043732 1.559976 12 C 3.579304 2.425268 3.605171 10.428726 1.545785 13 C 4.666538 3.410019 4.383507 11.818172 1.533410 14 C 3.019459 5.376206 7.008322 10.088732 2.549673 15 C 1.298094 4.884293 6.487268 8.866451 2.553123 16 C 5.517292 4.294070 4.653269 12.918567 2.574773 17 C 5.492396 3.693143 4.701711 12.209595 2.546597 18 C 1.376308 5.984730 7.752686 6.861464 4.433731 19 C 6.846922 5.213875 5.196268 14.214301 3.864318 20 C 6.827357 4.717728 5.237459 13.562343 3.841697 21 C 6.052040 2.196928 1.323246 12.283192 3.593644 22 C 2.313832 6.462446 7.935154 7.769898 4.806097 23 C 7.389036 5.365672 5.447578 14.484122 4.329446 24 C 2.452421 6.704227 8.605449 5.392100 5.544189 25 C 6.396839 1.322826 1.352472 11.742214 4.116342 26 C 3.741544 7.872260 9.663224 4.830549 6.828221 27 C 2.828034 6.526624 8.607591 4.831675 5.610397 28 C 4.875573 8.735135 10.594084 3.509016 7.928364 29 C 4.212723 7.539552 9.636989 3.509858 6.902678 30 C 5.068657 8.590379 10.586224 2.591065 7.965407 31 C 6.463134 9.724012 11.726160 1.162565 9.283292 32 H 3.327851 4.960026 6.081276 10.933322 2.142473 33 H 2.963579 2.729711 4.163203 9.454179 2.159293 34 H 4.058869 3.300632 3.916767 11.109345 2.193480 35 H 2.788116 5.285243 7.158644 9.303895 2.827149 36 H 4.057262 5.499000 6.957688 11.052892 2.764284 37 H 3.253058 6.381037 7.968072 10.129790 3.498754 38 H 3.782615 1.922948 4.052167 9.714939 1.932041 39 H 5.264605 3.544453 4.943665 11.507200 2.708018 40 H 7.579333 6.049206 5.749350 15.054198 4.727129 41 H 7.569098 5.295112 5.825777 13.971493 4.711786 42 H 6.403061 3.226026 2.152160 12.889739 4.002476 43 H 3.357720 7.319609 8.675936 7.741093 5.824836 44 H 7.100284 2.102367 2.149252 11.905276 4.950400 45 H 4.105078 8.271954 9.904566 5.631900 7.116526 46 H 2.446773 5.797089 7.957860 5.651584 4.833323 47 H 5.842285 9.677960 11.460560 3.491131 8.905620 48 H 4.842182 7.689068 9.846886 3.492782 7.233128 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901189 3.067789 0.000000 15 C 1.504566 2.904354 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818036 4.486175 17 C 3.568262 3.636859 1.396242 3.626176 4.914315 18 C 3.671854 4.445001 5.903710 4.274693 2.218507 19 C 4.435866 4.400179 2.450247 4.836790 5.823828 20 C 4.742191 4.801619 2.440974 4.680276 6.167010 21 C 4.894822 2.531137 3.606636 6.109608 5.429637 22 C 3.911152 4.572697 6.187373 4.755308 2.436552 23 C 5.068813 5.083767 2.796136 5.176061 6.524921 24 C 4.937105 5.568944 7.040531 5.325677 3.581817 25 C 5.633712 3.474503 4.212379 6.559422 6.142383 26 C 6.166607 6.699133 8.332872 6.603255 4.727329 27 C 5.217124 5.830265 7.057461 5.365817 4.119314 28 C 7.357800 7.829671 9.436957 7.676785 5.974432 29 C 6.579114 7.097750 8.327184 6.637361 5.504342 30 C 7.539898 8.008598 9.439483 7.696266 6.304057 31 C 8.914087 9.331495 10.738682 9.001594 7.714351 32 H 1.094437 2.813846 2.631899 2.150312 2.107715 33 H 2.798854 1.093089 3.463272 4.147572 2.578111 34 H 2.761836 1.089980 2.830704 4.230452 3.120615 35 H 2.164542 4.181932 3.539024 1.090978 2.742200 36 H 2.170719 4.235409 2.693890 1.093006 3.440645 37 H 2.163160 4.699221 4.009216 1.093038 2.718559 38 H 3.219682 2.408841 2.728673 3.779491 3.745086 39 H 3.758320 3.870534 2.129939 3.639795 4.941120 40 H 5.146287 5.084519 3.426270 5.612961 6.464296 41 H 5.626458 5.709687 3.426319 5.387835 7.025085 42 H 5.084480 2.870895 3.915522 6.385456 5.613516 43 H 4.945539 5.449196 7.188811 5.796480 3.496613 44 H 6.481074 4.457462 5.009884 7.274360 6.979283 45 H 6.353321 6.867802 8.598587 6.913356 4.857721 46 H 4.563702 5.238484 6.214114 4.601145 3.711196 47 H 8.297509 8.728300 10.419840 8.653584 6.871323 48 H 7.042609 7.535698 8.578750 6.964229 6.135426 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638468 6.812396 0.000000 19 C 1.384575 2.782637 7.997003 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738751 4.286954 6.822408 4.495987 4.968133 22 C 6.654567 7.289045 1.372883 8.007197 8.555288 23 C 2.367610 2.385367 8.643404 1.386571 1.385686 24 C 7.913201 7.792713 1.469597 9.263354 9.160906 25 C 4.872961 4.317706 7.249497 5.538844 5.043192 26 C 9.123298 9.148820 2.509597 10.488298 10.514149 27 C 8.115624 7.575812 2.480454 9.415128 8.945840 28 C 10.319260 10.143255 3.778283 11.676399 11.521161 29 C 9.436360 8.743984 3.759877 10.718613 10.103338 30 C 10.465000 9.967258 4.270428 11.786450 11.340186 31 C 11.810382 11.184785 5.698907 13.117186 12.547715 32 H 2.737017 3.852676 4.305994 3.966695 4.819048 33 H 4.135343 4.487779 3.623237 5.466240 5.743387 34 H 2.891724 4.125677 4.780414 4.168582 5.119715 35 H 4.551918 3.838208 4.086938 5.570413 4.988453 36 H 3.353732 2.998933 5.341283 4.134705 3.840105 37 H 4.532373 4.627628 4.294382 5.493417 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351530 1.084177 6.603569 3.866747 2.148513 40 H 2.152476 3.866010 8.649057 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668783 4.780914 7.095516 4.354094 5.341658 43 H 7.573031 8.328266 2.219346 8.915066 9.581335 44 H 5.759223 4.866037 7.954533 6.319970 5.496425 45 H 9.244669 9.539149 2.743431 10.612907 10.879271 46 H 7.354804 6.618042 2.667357 8.608621 7.975715 47 H 11.249566 11.172431 4.654134 12.615845 12.549379 48 H 9.777761 8.828092 4.627650 11.004677 10.153478 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037184 8.844632 0.000000 24 C 7.818916 2.537354 9.797085 0.000000 25 C 2.088739 7.657300 5.589381 7.946483 0.000000 26 C 8.862941 3.025481 11.097315 1.402697 9.064209 27 C 7.984797 3.773957 9.757060 1.402233 7.758770 28 C 9.902640 4.408293 12.201454 2.424119 9.891027 29 C 9.122164 4.955589 10.990930 2.424830 8.705081 30 C 10.024563 5.215436 12.158404 2.801037 9.731515 31 C 11.252076 6.620274 13.428522 4.229535 10.809510 32 H 4.930820 4.211480 4.838611 5.685551 6.023369 33 H 3.202866 3.816500 6.126075 4.650548 3.870170 34 H 2.644789 4.594468 5.109626 6.045844 4.134127 35 H 6.391987 4.863352 5.725927 4.887785 6.513147 36 H 6.129244 5.779498 4.314435 6.389357 6.559635 37 H 6.991315 4.636322 5.930451 5.351433 7.578924 38 H 3.677033 5.657183 5.118489 5.617448 3.140620 39 H 4.676551 7.271152 3.372597 7.414520 4.264831 40 H 5.005802 8.508713 2.162030 9.979226 6.286143 41 H 5.754862 9.427744 2.144408 9.833102 5.510588 42 H 1.081211 6.934988 5.133588 8.207361 3.148502 43 H 7.603475 1.080668 9.816031 2.946980 8.462047 44 H 3.134424 8.477083 6.176303 8.510999 1.081432 45 H 9.013397 2.728761 11.340488 2.164409 9.441341 46 H 7.380166 4.038005 8.852433 2.146097 7.047994 47 H 10.755469 5.068600 13.191467 3.407418 10.804108 48 H 9.450466 5.897571 11.144773 3.408387 8.807662 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411056 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717031 2.451642 2.451808 1.428499 32 H 6.805077 6.137914 8.072448 7.516545 8.388425 33 H 5.725508 4.967079 6.828994 6.204773 7.040165 34 H 7.068891 6.511156 8.290281 7.818830 8.626504 35 H 6.226435 4.672785 7.165458 5.859179 7.012537 36 H 7.684417 6.353314 8.742048 7.592841 8.706692 37 H 6.512774 5.537981 7.608115 6.788470 7.732836 38 H 6.938058 5.278574 7.794407 6.355175 7.544698 39 H 8.800222 7.018382 9.686716 8.094085 9.376973 40 H 11.145380 10.239292 12.382393 11.570201 12.582173 41 H 11.211805 9.487224 12.145801 10.566719 11.856793 42 H 9.183088 8.533806 10.303112 9.727065 10.555429 43 H 2.918081 4.319912 4.253430 5.319749 5.296391 44 H 9.627876 8.173581 10.343172 8.998869 10.058224 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788434 0.000000 33 H 8.357949 3.258342 0.000000 34 H 9.988540 2.601621 1.779663 0.000000 35 H 8.253794 3.058795 4.256972 4.739255 0.000000 36 H 9.985129 2.498107 4.714016 4.523971 1.776346 37 H 9.040992 2.475313 4.855037 4.871368 1.774353 38 H 8.712726 4.031751 2.592356 3.460473 3.481581 39 H 10.525767 4.311682 4.524647 4.584618 3.532020 40 H 13.939648 4.492693 6.144238 4.648627 6.441861 41 H 13.001247 5.798423 6.596810 6.120343 5.549350 42 H 11.829171 4.890912 3.587060 2.544328 6.824860 43 H 6.630534 5.144576 4.654966 5.374494 5.920468 44 H 11.039572 6.955052 4.764170 5.186305 7.108647 45 H 4.580027 6.837099 5.912168 7.075658 6.696554 46 H 4.596278 5.570185 4.496361 6.015954 3.806967 47 H 2.674027 8.950330 7.709029 9.123489 8.187734 48 H 2.674470 8.045949 6.706791 8.351691 6.071800 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980852 4.814776 0.000000 39 H 3.154018 4.697140 2.411792 0.000000 40 H 4.939441 6.139846 6.048508 4.950083 0.000000 41 H 4.509787 6.277785 4.766567 2.499769 4.298833 42 H 6.393112 7.164712 4.507244 5.345626 4.643420 43 H 6.815854 5.598366 6.650622 8.331585 9.348629 44 H 7.243034 8.325244 3.664404 4.647499 7.102011 45 H 7.999423 6.733080 7.454254 9.302703 11.181023 46 H 5.516781 4.916892 4.383203 6.004468 9.485110 47 H 9.730313 8.526122 8.819247 10.742542 13.283891 48 H 7.835076 7.195639 6.452988 8.072298 11.914059 41 42 43 44 45 41 H 0.000000 42 H 6.217953 0.000000 43 H 10.472929 7.598095 0.000000 44 H 5.773451 4.165658 9.284011 0.000000 45 H 11.648906 9.210977 2.254667 10.087490 0.000000 46 H 8.470185 7.992642 4.791083 7.437817 4.296216 47 H 13.195923 11.108655 4.702315 11.263225 2.453244 48 H 10.512157 10.144226 6.341857 8.983345 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758350 0.0625079 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1491343385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3206 635. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2432 761. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002997 -0.000002162 2 9 0.000000370 -0.000002101 -0.000000528 3 9 -0.000000403 0.000001361 0.000000434 4 8 -0.000000308 0.000001366 0.000000606 5 7 0.000000057 -0.000000957 0.000002880 6 7 0.000000153 -0.000000201 -0.000001513 7 7 -0.000000217 0.000000290 0.000003698 8 7 0.000000058 -0.000000872 0.000005037 9 7 -0.000000443 0.000002184 -0.000000778 10 6 -0.000000019 0.000000058 0.000000133 11 6 0.000000053 -0.000000312 -0.000001420 12 6 0.000000173 -0.000001084 0.000001355 13 6 -0.000000306 0.000000393 0.000000050 14 6 -0.000000121 0.000000935 -0.000002637 15 6 0.000000278 -0.000001010 -0.000001404 16 6 0.000000243 -0.000000690 0.000000119 17 6 -0.000000237 0.000001860 0.000000835 18 6 -0.000000051 -0.000001260 -0.000001597 19 6 0.000000305 -0.000000404 0.000000306 20 6 -0.000000421 0.000002256 0.000000619 21 6 0.000000405 -0.000001801 0.000003867 22 6 0.000000657 -0.000002611 -0.000001807 23 6 -0.000000285 0.000001132 0.000000172 24 6 0.000000207 -0.000000455 -0.000001394 25 6 -0.000000260 0.000000320 0.000005062 26 6 0.000000565 -0.000001289 -0.000001687 27 6 -0.000000159 0.000001176 -0.000001231 28 6 0.000000150 -0.000000608 -0.000001686 29 6 -0.000000159 0.000001778 -0.000000722 30 6 -0.000000162 0.000000912 -0.000001113 31 6 -0.000000445 0.000001533 -0.000000845 32 1 0.000000345 -0.000001222 -0.000001859 33 1 0.000000238 -0.000001371 0.000001384 34 1 0.000000429 -0.000002330 0.000000963 35 1 -0.000000308 0.000001930 -0.000002272 36 1 -0.000000203 0.000001497 -0.000002541 37 1 -0.000000040 0.000000666 -0.000003775 38 1 -0.000000319 0.000001435 0.000001738 39 1 -0.000000583 0.000002745 0.000000855 40 1 0.000000188 -0.000001307 -0.000000193 41 1 -0.000000725 0.000003369 0.000000921 42 1 0.000000431 -0.000002742 0.000003501 43 1 0.000000775 -0.000003583 -0.000002140 44 1 -0.000000384 0.000001130 0.000005861 45 1 0.000000526 -0.000002501 -0.000002099 46 1 -0.000000349 0.000001722 -0.000000748 47 1 0.000000263 -0.000001292 -0.000001814 48 1 -0.000000599 0.000002950 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005861 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000056 Search for a local minimum. Step number 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= -1.09D-11 DEPred=-1.43D-11 R= 7.66D-01 Trust test= 7.66D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.30545584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35142 0.64858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63852 -0.00000 -0.00000 0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 -0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04319 0.00000 -0.00000 0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 -0.00000 0.00000 1.87370 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 0.00000 -0.00000 1.91998 A19 1.90127 0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 0.00000 -0.00000 1.89554 A25 1.94567 0.00000 -0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 -0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 -0.00000 0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.775011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702332 2.570464 2 9 0 -3.564998 -1.114189 1.737619 3 9 0 -6.999094 -1.095560 -1.435159 4 8 0 -0.862145 0.280427 -1.255490 5 7 0 -2.126958 2.034442 0.725096 6 7 0 1.548482 -1.023539 0.234879 7 7 0 -1.823600 2.734442 -0.388012 8 7 0 -3.505520 3.733547 0.729352 9 7 0 8.645264 0.941840 -1.674437 10 6 0 -1.552606 -0.212112 -0.136552 11 6 0 -0.885702 -1.564375 0.263635 12 6 0 -1.427517 0.802195 1.023182 13 6 0 -3.028601 -0.454406 -0.474306 14 6 0 -0.803187 -2.516034 -0.931003 15 6 0 0.477802 -1.384744 0.873804 16 6 0 -3.962325 -0.889778 0.466343 17 6 0 -3.505767 -0.248682 -1.770254 18 6 0 2.649117 -0.969156 1.059422 19 6 0 -5.297603 -1.112390 0.175614 20 6 0 -4.837410 -0.458837 -2.113373 21 6 0 -3.131527 2.640528 1.374657 22 6 0 2.401409 -1.305533 2.367206 23 6 0 -5.712465 -0.887611 -1.128205 24 6 0 3.944256 -0.567406 0.492918 25 6 0 -2.680151 3.741455 -0.342041 26 6 0 5.121804 -0.587446 1.254848 27 6 0 4.012609 -0.151112 -0.844349 28 6 0 6.331133 -0.200133 0.703352 29 6 0 5.217119 0.237848 -1.407394 30 6 0 6.385655 0.216253 -0.634579 31 6 0 7.631346 0.616189 -1.208091 32 1 0 -1.529121 -2.009812 1.028742 33 1 0 -0.369375 1.031722 1.173176 34 1 0 -1.842815 0.403428 1.948692 35 1 0 -0.146160 -2.103327 -1.697959 36 1 0 -1.793755 -2.677170 -1.363986 37 1 0 -0.405017 -3.482859 -0.612505 38 1 0 -1.058668 1.234943 -1.317586 39 1 0 -2.798055 0.078665 -2.523530 40 1 0 -5.985816 -1.448939 0.941714 41 1 0 -5.195619 -0.296133 -3.123577 42 1 0 -3.545621 2.261279 2.298622 43 1 0 3.084231 -1.338172 3.204183 44 1 0 -2.700308 4.504353 -1.108249 45 1 0 5.100798 -0.913904 2.289307 46 1 0 3.102748 -0.136573 -1.433732 47 1 0 7.236248 -0.220216 1.300842 48 1 0 5.259476 0.559739 -2.442528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600760 4.267208 6.291881 0.000000 5 N 5.063939 3.606527 6.180722 2.932412 0.000000 6 N 2.560063 5.330490 8.709493 3.119720 4.806289 7 N 5.921058 4.728925 6.523126 2.774726 1.349457 8 N 7.144548 4.951836 6.341171 4.780279 2.188015 9 N 9.346243 12.843671 15.778283 9.539592 11.090190 10 C 3.853423 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661502 2.958340 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906182 14 C 3.915808 4.088314 6.376612 2.815841 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250050 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252696 9.966287 4.387395 5.651926 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649721 21 C 5.945887 3.797043 6.067247 4.199743 1.341055 22 C 1.710911 6.002583 10.142560 5.127375 5.861575 23 C 7.490146 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631326 11.124447 5.184326 6.609323 25 C 7.062629 5.355858 6.576085 4.014754 2.087749 26 C 4.699993 8.716138 12.426202 6.546957 7.726544 27 C 4.971361 8.063139 11.067911 4.911058 6.703289 28 C 6.074220 9.991927 13.530335 7.470692 8.748319 29 C 6.288587 9.425746 12.288800 6.081310 7.855617 30 C 6.761533 10.315663 13.472687 7.274631 8.810171 31 C 8.186047 11.705962 14.731987 8.500258 10.048540 32 H 2.768402 2.334404 6.068547 3.302691 4.099463 33 H 3.267963 3.890441 7.435181 2.589533 2.072515 34 H 3.397274 2.305131 6.347017 3.353151 2.058671 35 H 4.379798 4.946721 6.931621 2.527983 5.188053 36 H 4.785278 3.898738 5.440782 3.102748 5.164743 37 H 3.825536 4.595559 7.061006 3.845090 5.932526 38 H 5.197535 4.597215 6.382298 0.976513 2.439876 39 H 6.458067 4.490935 4.495786 2.323011 3.850845 40 H 6.934186 2.570190 2.607899 5.836987 5.203043 41 H 8.351359 5.192241 2.596606 4.754069 5.446150 42 H 5.850904 3.421824 6.093929 4.874067 2.130738 43 H 2.446362 6.812725 11.102062 6.171096 6.684076 44 H 7.997360 6.357253 7.067210 4.608913 3.128953 45 H 4.430975 8.685648 12.661438 7.039083 7.961152 46 H 4.901272 7.447955 10.147259 3.990744 6.060005 47 H 6.773856 10.846975 14.522289 8.507023 9.648035 48 H 7.112382 9.906917 12.410776 6.241901 8.171168 6 7 8 9 10 6 N 0.000000 7 N 5.087371 0.000000 8 N 6.958255 2.252903 0.000000 9 N 7.607399 10.698852 12.696984 0.000000 10 C 3.226937 2.969655 4.486858 10.377536 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579287 2.425268 3.605171 10.428690 1.545785 13 C 4.666535 3.410018 4.383514 11.818162 1.533410 14 C 3.019466 5.376204 7.008327 10.088747 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517288 4.294069 4.653276 12.918555 2.574774 17 C 5.492395 3.693143 4.701721 12.209590 2.546597 18 C 1.376308 5.984722 7.752672 6.861463 4.433728 19 C 6.846918 5.213874 5.196276 14.214292 3.864318 20 C 6.827357 4.717727 5.237471 13.562341 3.841697 21 C 6.052022 2.196928 1.323246 12.283132 3.593647 22 C 2.313833 6.462454 7.935156 7.769897 4.806101 23 C 7.389035 5.365671 5.447589 14.484118 4.329446 24 C 2.452421 6.704207 8.605420 5.392099 5.544182 25 C 6.396823 1.322826 1.352472 11.742153 4.116343 26 C 3.741543 7.872265 9.663221 4.830549 6.828222 27 C 2.828036 6.526561 8.607519 4.831675 5.610376 28 C 4.875572 8.735128 10.594067 3.509015 7.928361 29 C 4.212725 7.539485 9.636909 3.509858 6.902657 30 C 5.068657 8.590340 10.586171 2.591064 7.965395 31 C 6.463134 9.723967 11.726099 1.162565 9.283278 32 H 3.327852 4.960026 6.081280 10.933323 2.142473 33 H 2.963558 2.729713 4.163201 9.454137 2.159293 34 H 4.058853 3.300632 3.916767 11.109310 2.193480 35 H 2.788121 5.285241 7.158648 9.303910 2.827150 36 H 4.057267 5.498996 6.957693 11.052907 2.764282 37 H 3.253072 6.381035 7.968075 10.129820 3.498754 38 H 3.782608 1.922947 4.052168 9.714914 1.932041 39 H 5.264604 3.544453 4.943674 11.507197 2.708017 40 H 7.579329 6.049205 5.749358 15.054188 4.727129 41 H 7.569099 5.295113 5.825790 13.971494 4.711786 42 H 6.403042 3.226026 2.152159 12.889678 4.002480 43 H 3.357720 7.319620 8.675940 7.741091 5.824841 44 H 7.100268 2.102367 2.149252 11.905213 4.950400 45 H 4.105075 8.271985 9.904593 5.631900 7.116536 46 H 2.446776 5.796996 7.957762 5.651584 4.833291 47 H 5.842284 9.677968 11.460559 3.491130 8.905622 48 H 4.842184 7.688975 9.846778 3.492782 7.233100 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818041 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671854 4.444991 5.903708 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894824 2.531137 3.606643 6.109612 5.429634 22 C 3.911152 4.572700 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568925 7.040527 5.325684 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166606 6.699132 8.332873 6.603251 4.727328 27 C 5.217126 5.830218 7.057447 5.365842 4.119315 28 C 7.357799 7.829661 9.436956 7.676785 5.974431 29 C 6.579116 7.097701 8.327170 6.637386 5.504342 30 C 7.539898 8.008568 9.439475 7.696279 6.304057 31 C 8.914087 9.331462 10.738673 9.001608 7.714351 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578108 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181931 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758319 3.870534 2.129939 3.639794 4.941122 40 H 5.146288 5.084519 3.426270 5.612967 6.464294 41 H 5.626458 5.709688 3.426319 5.387838 7.025087 42 H 5.084483 2.870895 3.915531 6.385463 5.613513 43 H 4.945539 5.449202 7.188813 5.796477 3.496613 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353317 6.867820 8.598594 6.913339 4.857718 46 H 4.563706 5.238417 6.214093 4.601185 3.711198 47 H 8.297507 8.728301 10.419842 8.653579 6.871322 48 H 7.042613 7.535635 8.578730 6.964264 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638464 6.812396 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286963 6.822392 4.495996 4.968144 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913194 7.792712 1.469597 9.263349 9.160906 25 C 4.872963 4.317711 7.249486 5.538848 5.043197 26 C 9.123297 9.148824 2.509597 10.488296 10.514153 27 C 8.115610 7.575804 2.480454 9.415117 8.945835 28 C 10.319256 10.143258 3.778283 11.676395 11.521164 29 C 9.436345 8.743976 3.759877 10.718602 10.103333 30 C 10.464990 9.967254 4.270428 11.786443 11.340184 31 C 11.810371 11.184781 5.698907 13.117178 12.547713 32 H 2.737015 3.852673 4.305993 3.966693 4.819045 33 H 4.135343 4.487780 3.623223 5.466239 5.743388 34 H 2.891723 4.125677 4.780402 4.168581 5.119714 35 H 4.551925 3.838215 4.086938 5.570422 4.988462 36 H 3.353740 2.998932 5.341285 4.134714 3.840107 37 H 4.532375 4.627628 4.294389 5.493420 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668794 4.780925 7.095499 4.354107 5.341671 43 H 7.573029 8.328270 2.219346 8.915063 9.581338 44 H 5.759225 4.866041 7.954524 6.319972 5.496430 45 H 9.244672 9.539157 2.743430 10.612909 10.879276 46 H 7.354785 6.618027 2.667357 8.608607 7.975706 47 H 11.249565 11.172436 4.654134 12.615844 12.549383 48 H 9.777742 8.828079 4.627650 11.004663 10.153470 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037194 8.844631 0.000000 24 C 7.818888 2.537353 9.797083 0.000000 25 C 2.088739 7.657307 5.589386 7.946458 0.000000 26 C 8.862936 3.025481 11.097316 1.402697 9.064212 27 C 7.984731 3.773956 9.757053 1.402233 7.758700 28 C 9.902623 4.408293 12.201454 2.424119 9.891016 29 C 9.122092 4.955588 10.990924 2.424830 8.705004 30 C 10.024515 5.215435 12.158400 2.801036 9.731468 31 C 11.252021 6.620272 13.428518 4.229535 10.809454 32 H 4.930824 4.211479 4.838608 5.685552 6.023370 33 H 3.202864 3.816505 6.126076 4.650524 3.870170 34 H 2.644789 4.594468 5.109625 6.045824 4.134127 35 H 6.391991 4.863347 5.725936 4.887790 6.513148 36 H 6.129250 5.779496 4.314442 6.389363 6.559635 37 H 6.991319 4.636318 5.930453 5.351448 7.578925 38 H 3.677035 5.657194 5.118489 5.617440 3.140621 39 H 4.676559 7.271157 3.372597 7.414520 4.264836 40 H 5.005811 8.508709 2.162030 9.979220 6.286146 41 H 5.754873 9.427747 2.144408 9.833104 5.510594 42 H 1.081211 6.934985 5.133602 8.207331 3.148502 43 H 7.603477 1.080668 9.816030 2.946979 8.462057 44 H 3.134424 8.477091 6.176307 8.510976 1.081432 45 H 9.013420 2.728762 11.340491 2.164409 9.441372 46 H 7.380076 4.038004 8.852423 2.146097 7.047894 47 H 10.755466 5.068600 13.191469 3.407418 10.804113 48 H 9.450371 5.897569 11.144764 3.408387 8.807556 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137917 8.072447 7.516548 8.388426 33 H 5.725506 4.967020 6.828983 6.204715 7.040128 34 H 7.068887 6.511113 8.290270 7.818784 8.626474 35 H 6.226428 4.672810 7.165455 5.859205 7.012548 36 H 7.684412 6.353335 8.742047 7.592863 8.706703 37 H 6.512770 5.538025 7.608119 6.788514 7.732861 38 H 6.938066 5.278537 7.794408 6.355137 7.544679 39 H 8.800228 7.018375 9.686720 8.094078 9.376971 40 H 11.145378 10.239282 12.382389 11.570190 12.582164 41 H 11.211811 9.487222 12.145806 10.566718 11.856794 42 H 9.183080 8.533742 10.303092 9.726995 10.555380 43 H 2.918082 4.319909 4.253430 5.319746 5.296389 44 H 9.627881 8.173510 10.343163 8.998789 10.058176 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357909 3.258343 0.000000 34 H 9.988507 2.601623 1.779663 0.000000 35 H 8.253807 3.058795 4.256967 4.739253 0.000000 36 H 9.985142 2.498108 4.714014 4.523972 1.776346 37 H 9.041021 2.475312 4.855035 4.871368 1.774353 38 H 8.712703 4.031751 2.592358 3.460473 3.481580 39 H 10.525764 4.311679 4.524648 4.584618 3.532026 40 H 13.939638 4.492692 6.144238 4.648626 6.441870 41 H 13.001249 5.798419 6.596811 6.120343 5.549359 42 H 11.829115 4.890919 3.587057 2.544328 6.824865 43 H 6.630532 5.144576 4.654973 5.374496 5.920463 44 H 11.039514 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837095 5.912191 7.075672 6.696535 46 H 4.596278 5.570190 4.496279 6.015895 3.807012 47 H 2.674027 8.950329 7.709030 9.123487 8.187726 48 H 2.674470 8.045953 6.706717 8.351633 6.071837 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154012 4.697138 2.411792 0.000000 40 H 4.939451 6.139849 6.048507 4.950083 0.000000 41 H 4.509787 6.277785 4.766567 2.499769 4.298833 42 H 6.393122 7.164718 4.507246 5.345635 4.643432 43 H 6.815851 5.598361 6.650634 8.331591 9.348624 44 H 7.243033 8.325244 3.664403 4.647504 7.102014 45 H 7.999407 6.733056 7.454277 9.302713 11.181022 46 H 5.516814 4.916957 4.383142 6.004453 9.485096 47 H 9.730307 8.526116 8.819257 10.742550 13.283888 48 H 7.835107 7.195698 6.452933 8.072286 11.914045 41 42 43 44 45 41 H 0.000000 42 H 6.217966 0.000000 43 H 10.472932 7.598093 0.000000 44 H 5.773456 4.165658 9.284022 0.000000 45 H 11.648912 9.210995 2.254672 10.087524 0.000000 46 H 8.470179 7.992557 4.791080 7.437715 4.296216 47 H 13.195930 11.108648 4.702316 11.263233 2.453245 48 H 10.512153 10.144135 6.341853 8.983232 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1495520590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3030 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1625 859. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000002927 -0.000002038 2 9 0.000000458 -0.000002136 -0.000000305 3 9 -0.000000215 0.000001397 0.000000454 4 8 -0.000000299 0.000001336 0.000000622 5 7 0.000000020 -0.000000976 0.000003059 6 7 0.000000104 -0.000000247 -0.000001440 7 7 -0.000000052 0.000000409 0.000003478 8 7 0.000000129 -0.000001129 0.000005197 9 7 -0.000000301 0.000002198 -0.000000840 10 6 0.000000037 0.000000065 0.000000187 11 6 0.000000122 -0.000000358 -0.000001482 12 6 0.000000246 -0.000001301 0.000001322 13 6 -0.000000012 0.000000438 0.000000333 14 6 -0.000000123 0.000001009 -0.000002582 15 6 0.000000200 -0.000001018 -0.000001550 16 6 -0.000000027 -0.000000706 -0.000000062 17 6 -0.000000434 0.000001895 0.000000541 18 6 0.000000289 -0.000001133 -0.000001642 19 6 0.000000106 -0.000000380 -0.000000024 20 6 -0.000000541 0.000002208 0.000000716 21 6 0.000000113 -0.000001539 0.000003812 22 6 0.000000574 -0.000002654 -0.000001911 23 6 -0.000000226 0.000001071 0.000000418 24 6 0.000000161 -0.000000445 -0.000001463 25 6 -0.000000305 0.000000357 0.000005041 26 6 0.000000310 -0.000001279 -0.000001740 27 6 -0.000000146 0.000001072 -0.000000992 28 6 0.000000192 -0.000000557 -0.000001730 29 6 -0.000000173 0.000001738 -0.000000729 30 6 0.000000006 0.000000959 -0.000001199 31 6 -0.000000731 0.000001466 -0.000000724 32 1 0.000000304 -0.000001244 -0.000001853 33 1 0.000000248 -0.000001364 0.000001363 34 1 0.000000422 -0.000002310 0.000000984 35 1 -0.000000314 0.000001913 -0.000002274 36 1 -0.000000225 0.000001476 -0.000002555 37 1 -0.000000028 0.000000669 -0.000003789 38 1 -0.000000353 0.000001486 0.000001757 39 1 -0.000000549 0.000002782 0.000000816 40 1 0.000000280 -0.000001291 -0.000000213 41 1 -0.000000684 0.000003382 0.000000941 42 1 0.000000486 -0.000002767 0.000003433 43 1 0.000000780 -0.000003585 -0.000002118 44 1 -0.000000377 0.000001140 0.000005855 45 1 0.000000545 -0.000002455 -0.000002087 46 1 -0.000000323 0.000001695 -0.000000768 47 1 0.000000270 -0.000001262 -0.000001786 48 1 -0.000000587 0.000002901 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000046 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= 3.37D-11 DEPred=-2.78D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.92909148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55235 0.44765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55011 0.00000 -0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 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3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.949194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702336 2.570461 2 9 0 -3.564997 -1.114193 1.737617 3 9 0 -6.999095 -1.095557 -1.435159 4 8 0 -0.862146 0.280430 -1.255490 5 7 0 -2.126958 2.034441 0.725101 6 7 0 1.548483 -1.023539 0.234877 7 7 0 -1.823601 2.734443 -0.388006 8 7 0 -3.505520 3.733546 0.729361 9 7 0 8.645266 0.941837 -1.674437 10 6 0 -1.552606 -0.212112 -0.136553 11 6 0 -0.885702 -1.564375 0.263631 12 6 0 -1.427517 0.802193 1.023183 13 6 0 -3.028601 -0.454405 -0.474306 14 6 0 -0.803187 -2.516031 -0.931009 15 6 0 0.477802 -1.384745 0.873801 16 6 0 -3.962325 -0.889779 0.466342 17 6 0 -3.505768 -0.248678 -1.770253 18 6 0 2.649117 -0.969157 1.059420 19 6 0 -5.297603 -1.112390 0.175613 20 6 0 -4.837412 -0.458832 -2.113373 21 6 0 -3.131526 2.640526 1.374663 22 6 0 2.401408 -1.305536 2.367203 23 6 0 -5.712466 -0.887608 -1.128205 24 6 0 3.944256 -0.567406 0.492917 25 6 0 -2.680151 3.741456 -0.342032 26 6 0 5.121800 -0.587423 1.254855 27 6 0 4.012614 -0.151135 -0.844357 28 6 0 6.331129 -0.200111 0.703358 29 6 0 5.217124 0.237824 -1.407402 30 6 0 6.385656 0.216251 -0.634580 31 6 0 7.631347 0.616186 -1.208091 32 1 0 -1.529121 -2.009814 1.028738 33 1 0 -0.369375 1.031720 1.173178 34 1 0 -1.842815 0.403425 1.948692 35 1 0 -0.146159 -2.103323 -1.697964 36 1 0 -1.793755 -2.677166 -1.363992 37 1 0 -0.405017 -3.482858 -0.612513 38 1 0 -1.058669 1.234946 -1.317584 39 1 0 -2.798056 0.078671 -2.523530 40 1 0 -5.985815 -1.448941 0.941713 41 1 0 -5.195621 -0.296126 -3.123577 42 1 0 -3.545620 2.261275 2.298628 43 1 0 3.084230 -1.338178 3.204181 44 1 0 -2.700309 4.504356 -1.108238 45 1 0 5.100790 -0.913860 2.289320 46 1 0 3.102756 -0.136613 -1.433745 47 1 0 7.236240 -0.220176 1.300855 48 1 0 5.259485 0.559697 -2.442541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600760 4.267208 6.291881 0.000000 5 N 5.063937 3.606527 6.180722 2.932412 0.000000 6 N 2.560063 5.330490 8.709494 3.119720 4.806289 7 N 5.921057 4.728925 6.523126 2.774726 1.349458 8 N 7.144546 4.951837 6.341172 4.780280 2.188015 9 N 9.346243 12.843671 15.778284 9.539594 11.090192 10 C 3.853423 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661501 2.958340 6.378666 2.405043 1.447931 13 C 5.010267 2.369735 4.135110 2.417387 2.906182 14 C 3.915808 4.088314 6.376612 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016976 4.300897 16 C 5.223968 1.350692 3.588875 3.734327 3.462165 17 C 6.250050 3.613555 3.610100 2.744754 3.652470 18 C 2.535535 6.252695 9.966287 4.387395 5.651925 19 C 6.530854 2.332763 2.343063 4.864286 4.500830 20 C 7.395901 4.108364 2.353352 4.133426 4.649721 21 C 5.945886 3.797044 6.067248 4.199743 1.341055 22 C 1.710911 6.002582 10.142559 5.127375 5.861573 23 C 7.490145 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631326 11.124448 5.184327 6.609323 25 C 7.062628 5.355859 6.576085 4.014754 2.087750 26 C 4.699993 8.716134 12.426200 6.546954 7.726532 27 C 4.971361 8.063143 11.067914 4.911066 6.703304 28 C 6.074221 9.991924 13.530334 7.470690 8.748310 29 C 6.288588 9.425749 12.288803 6.081317 7.855631 30 C 6.761533 10.315663 13.472688 7.274633 8.810172 31 C 8.186047 11.705962 14.731987 8.500259 10.048542 32 H 2.768401 2.334403 6.068547 3.302691 4.099464 33 H 3.267962 3.890441 7.435180 2.589534 2.072515 34 H 3.397273 2.305131 6.347017 3.353151 2.058671 35 H 4.379798 4.946721 6.931622 2.527983 5.188053 36 H 4.785279 3.898739 5.440783 3.102747 5.164743 37 H 3.825536 4.595559 7.061007 3.845090 5.932527 38 H 5.197535 4.597215 6.382298 0.976513 2.439876 39 H 6.458066 4.490934 4.495786 2.323011 3.850845 40 H 6.934185 2.570191 2.607899 5.836987 5.203043 41 H 8.351359 5.192241 2.596606 4.754069 5.446150 42 H 5.850902 3.421826 6.093930 4.874067 2.130738 43 H 2.446361 6.812723 11.102061 6.171097 6.684076 44 H 7.997360 6.357254 7.067211 4.608913 3.128953 45 H 4.430975 8.685642 12.661436 7.039077 7.961130 46 H 4.901273 7.447962 10.147264 3.990758 6.060033 47 H 6.773856 10.846970 14.522287 8.507018 9.648018 48 H 7.112383 9.906922 12.410780 6.241910 8.171191 6 7 8 9 10 6 N 0.000000 7 N 5.087372 0.000000 8 N 6.958255 2.252903 0.000000 9 N 7.607398 10.698855 12.696987 0.000000 10 C 3.226937 2.969655 4.486858 10.377537 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579287 2.425268 3.605171 10.428691 1.545785 13 C 4.666535 3.410018 4.383515 11.818163 1.533410 14 C 3.019466 5.376204 7.008327 10.088746 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517288 4.294069 4.653277 12.918556 2.574774 17 C 5.492395 3.693143 4.701721 12.209592 2.546597 18 C 1.376308 5.984722 7.752671 6.861463 4.433728 19 C 6.846919 5.213874 5.196277 14.214293 3.864318 20 C 6.827358 4.717727 5.237472 13.562342 3.841697 21 C 6.052021 2.196928 1.323246 12.283134 3.593648 22 C 2.313832 6.462454 7.935154 7.769897 4.806100 23 C 7.389035 5.365671 5.447590 14.484119 4.329446 24 C 2.452421 6.704207 8.605420 5.392099 5.544182 25 C 6.396823 1.322826 1.352472 11.742156 4.116343 26 C 3.741544 7.872253 9.663206 4.830548 6.828218 27 C 2.828035 6.526578 8.607536 4.831674 5.610382 28 C 4.875573 8.735118 10.594054 3.509015 7.928358 29 C 4.212724 7.539501 9.636926 3.509857 6.902662 30 C 5.068657 8.590342 10.586173 2.591064 7.965396 31 C 6.463134 9.723970 11.726102 1.162565 9.283279 32 H 3.327852 4.960026 6.081280 10.933323 2.142472 33 H 2.963558 2.729713 4.163201 9.454139 2.159293 34 H 4.058853 3.300632 3.916767 11.109311 2.193480 35 H 2.788121 5.285241 7.158649 9.303908 2.827150 36 H 4.057267 5.498995 6.957694 11.052905 2.764282 37 H 3.253072 6.381035 7.968076 10.129818 3.498754 38 H 3.782609 1.922947 4.052168 9.714917 1.932041 39 H 5.264605 3.544453 4.943674 11.507199 2.708017 40 H 7.579329 6.049205 5.749360 15.054189 4.727129 41 H 7.569100 5.295112 5.825790 13.971496 4.711786 42 H 6.403042 3.226026 2.152159 12.889680 4.002481 43 H 3.357720 7.319621 8.675939 7.741092 5.824841 44 H 7.100268 2.102367 2.149252 11.905217 4.950401 45 H 4.105077 8.271963 9.904566 5.631899 7.116529 46 H 2.446774 5.797027 7.957793 5.651584 4.833302 47 H 5.842284 9.677951 11.460538 3.491130 8.905617 48 H 4.842183 7.689001 9.846806 3.492782 7.233108 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818041 4.486172 17 C 3.568262 3.636860 1.396242 3.626178 4.914316 18 C 3.671854 4.444990 5.903708 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742191 4.801620 2.440974 4.680280 6.167011 21 C 4.894825 2.531137 3.606644 6.109613 5.429634 22 C 3.911152 4.572699 6.187374 4.755306 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937106 5.568925 7.040527 5.325685 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166607 6.699123 8.332870 6.603257 4.727329 27 C 5.217125 5.830229 7.057452 5.365835 4.119315 28 C 7.357800 7.829654 9.436954 7.676790 5.974432 29 C 6.579115 7.097711 8.327174 6.637380 5.504342 30 C 7.539898 8.008569 9.439476 7.696278 6.304057 31 C 8.914087 9.331463 10.738673 9.001607 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758319 3.870534 2.129939 3.639795 4.941122 40 H 5.146288 5.084519 3.426270 5.612968 6.464293 41 H 5.626458 5.709687 3.426319 5.387839 7.025087 42 H 5.084483 2.870895 3.915532 6.385464 5.613512 43 H 4.945539 5.449201 7.188812 5.796477 3.496613 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353320 6.867804 8.598589 6.913350 4.857720 46 H 4.563704 5.238438 6.214102 4.601170 3.711197 47 H 8.297509 8.728289 10.419838 8.653586 6.871323 48 H 7.042611 7.535651 8.578737 6.964253 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638464 6.812397 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738759 4.286963 6.822391 4.495997 4.968144 22 C 6.654564 7.289048 1.372883 8.007193 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913194 7.792713 1.469597 9.263349 9.160907 25 C 4.872964 4.317711 7.249485 5.538848 5.043198 26 C 9.123294 9.148823 2.509597 10.488294 10.514152 27 C 8.115613 7.575808 2.480454 9.415121 8.945839 28 C 10.319254 10.143256 3.778283 11.676394 11.521163 29 C 9.436349 8.743980 3.759877 10.718605 10.103336 30 C 10.464991 9.967256 4.270428 11.786443 11.340186 31 C 11.810372 11.184782 5.698907 13.117178 12.547715 32 H 2.737014 3.852673 4.305993 3.966692 4.819045 33 H 4.135343 4.487779 3.623222 5.466239 5.743388 34 H 2.891723 4.125677 4.780401 4.168581 5.119714 35 H 4.551926 3.838217 4.086938 5.570423 4.988463 36 H 3.353740 2.998932 5.341285 4.134714 3.840108 37 H 4.532375 4.627628 4.294390 5.493420 5.571664 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668795 4.780926 7.095497 4.354108 5.341672 43 H 7.573028 8.328270 2.219347 8.915062 9.581337 44 H 5.759226 4.866042 7.954524 6.319972 5.496430 45 H 9.244667 9.539153 2.743431 10.612905 10.879274 46 H 7.354792 6.618035 2.667357 8.608613 7.975712 47 H 11.249561 11.172433 4.654134 12.615841 12.549381 48 H 9.777748 8.828086 4.627650 11.004668 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.868035 0.000000 23 C 5.037194 8.844631 0.000000 24 C 7.818887 2.537354 9.797083 0.000000 25 C 2.088739 7.657306 5.589386 7.946458 0.000000 26 C 8.862923 3.025481 11.097315 1.402698 9.064198 27 C 7.984746 3.773957 9.757056 1.402233 7.758718 28 C 9.902611 4.408293 12.201453 2.424119 9.891004 29 C 9.122106 4.955589 10.990927 2.424830 8.705022 30 C 10.024516 5.215436 12.158402 2.801036 9.731470 31 C 11.252023 6.620272 13.428519 4.229534 10.809457 32 H 4.930824 4.211479 4.838607 5.685552 6.023371 33 H 3.202863 3.816504 6.126076 4.650523 3.870170 34 H 2.644789 4.594467 5.109625 6.045823 4.134127 35 H 6.391991 4.863347 5.725937 4.887790 6.513149 36 H 6.129251 5.779496 4.314442 6.389363 6.559635 37 H 6.991319 4.636319 5.930453 5.351449 7.578925 38 H 3.677035 5.657194 5.118488 5.617441 3.140621 39 H 4.676559 7.271157 3.372597 7.414522 4.264836 40 H 5.005812 8.508708 2.162030 9.979220 6.286147 41 H 5.754873 9.427747 2.144408 9.833105 5.510594 42 H 1.081211 6.934982 5.133603 8.207330 3.148502 43 H 7.603476 1.080668 9.816030 2.946979 8.462056 44 H 3.134424 8.477091 6.176307 8.510976 1.081432 45 H 9.013395 2.728761 11.340488 2.164409 9.441347 46 H 7.380104 4.038005 8.852429 2.146097 7.047927 47 H 10.755447 5.068600 13.191466 3.407417 10.804093 48 H 9.450395 5.897570 11.144769 3.408387 8.807585 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805077 6.137915 8.072448 7.516547 8.388426 33 H 5.725495 4.967033 6.828974 6.204726 7.040129 34 H 7.068879 6.511122 8.290263 7.818793 8.626474 35 H 6.226434 4.672802 7.165460 5.859198 7.012547 36 H 7.684418 6.353328 8.742052 7.592856 8.706702 37 H 6.512780 5.538014 7.608127 6.788504 7.732860 38 H 6.938059 5.278549 7.794402 6.355147 7.544681 39 H 8.800226 7.018380 9.686720 8.094083 9.376973 40 H 11.145375 10.239284 12.382387 11.570193 12.582165 41 H 11.211810 9.487226 12.145806 10.566722 11.856796 42 H 9.183066 8.533755 10.303080 9.727008 10.555381 43 H 2.918081 4.319911 4.253430 5.319748 5.296390 44 H 9.627866 8.173529 10.343151 8.998808 10.058179 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357910 3.258344 0.000000 34 H 9.988508 2.601623 1.779663 0.000000 35 H 8.253806 3.058795 4.256967 4.739253 0.000000 36 H 9.985140 2.498108 4.714013 4.523972 1.776346 37 H 9.041019 2.475312 4.855035 4.871368 1.774353 38 H 8.712706 4.031751 2.592358 3.460473 3.481580 39 H 10.525766 4.311678 4.524648 4.584618 3.532027 40 H 13.939639 4.492691 6.144238 4.648626 6.441871 41 H 13.001250 5.798419 6.596811 6.120342 5.549360 42 H 11.829116 4.890919 3.587056 2.544328 6.824866 43 H 6.630532 5.144575 4.654973 5.374495 5.920463 44 H 11.039518 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837098 5.912170 7.075656 6.696546 46 H 4.596277 5.570188 4.496303 6.015912 3.806995 47 H 2.674027 8.950330 7.709016 9.123476 8.187733 48 H 2.674470 8.045951 6.706735 8.351647 6.071825 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154012 4.697139 2.411792 0.000000 40 H 4.939452 6.139849 6.048507 4.950083 0.000000 41 H 4.509788 6.277785 4.766567 2.499769 4.298833 42 H 6.393123 7.164718 4.507246 5.345635 4.643434 43 H 6.815851 5.598361 6.650634 8.331591 9.348623 44 H 7.243032 8.325245 3.664404 4.647504 7.102014 45 H 7.999418 6.733074 7.454265 9.302710 11.181018 46 H 5.516801 4.916935 4.383164 6.004462 9.485101 47 H 9.730314 8.526129 8.819247 10.742547 13.283885 48 H 7.835097 7.195681 6.452950 8.072293 11.914050 41 42 43 44 45 41 H 0.000000 42 H 6.217967 0.000000 43 H 10.472932 7.598091 0.000000 44 H 5.773456 4.165658 9.284022 0.000000 45 H 11.648911 9.210970 2.254669 10.087498 0.000000 46 H 8.470185 7.992583 4.791082 7.437750 4.296216 47 H 13.195928 11.108629 4.702315 11.263212 2.453244 48 H 10.512159 10.144157 6.341856 8.983264 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625081 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1494936373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002941 -0.000002024 2 9 0.000000414 -0.000002119 -0.000000393 3 9 -0.000000337 0.000001382 0.000000432 4 8 -0.000000310 0.000001408 0.000000626 5 7 0.000000135 -0.000000882 0.000002814 6 7 0.000000075 -0.000000240 -0.000001450 7 7 -0.000000245 0.000000320 0.000003755 8 7 -0.000000026 -0.000000869 0.000005153 9 7 -0.000000436 0.000002159 -0.000000777 10 6 -0.000000060 0.000000105 0.000000209 11 6 0.000000108 -0.000000355 -0.000001498 12 6 0.000000189 -0.000001193 0.000001364 13 6 -0.000000147 0.000000406 0.000000210 14 6 -0.000000131 0.000001019 -0.000002598 15 6 0.000000253 -0.000001002 -0.000001575 16 6 0.000000250 -0.000000665 -0.000000016 17 6 -0.000000339 0.000001876 0.000000694 18 6 0.000000243 -0.000001175 -0.000001576 19 6 0.000000076 -0.000000410 0.000000093 20 6 -0.000000407 0.000002252 0.000000640 21 6 0.000000317 -0.000001806 0.000003836 22 6 0.000000581 -0.000002642 -0.000001920 23 6 -0.000000245 0.000001081 0.000000352 24 6 0.000000118 -0.000000465 -0.000001435 25 6 -0.000000120 0.000000233 0.000004937 26 6 0.000000368 -0.000001298 -0.000001697 27 6 -0.000000200 0.000001090 -0.000001041 28 6 0.000000175 -0.000000619 -0.000001591 29 6 -0.000000312 0.000001768 -0.000000814 30 6 -0.000000161 0.000000902 -0.000001078 31 6 -0.000000231 0.000001626 -0.000000958 32 1 0.000000304 -0.000001251 -0.000001848 33 1 0.000000221 -0.000001386 0.000001363 34 1 0.000000444 -0.000002304 0.000000964 35 1 -0.000000320 0.000001906 -0.000002264 36 1 -0.000000213 0.000001476 -0.000002549 37 1 -0.000000021 0.000000656 -0.000003787 38 1 -0.000000324 0.000001413 0.000001748 39 1 -0.000000597 0.000002758 0.000000831 40 1 0.000000244 -0.000001297 -0.000000189 41 1 -0.000000709 0.000003372 0.000000938 42 1 0.000000433 -0.000002763 0.000003513 43 1 0.000000769 -0.000003587 -0.000002138 44 1 -0.000000409 0.000001172 0.000005853 45 1 0.000000541 -0.000002493 -0.000002106 46 1 -0.000000335 0.000001725 -0.000000754 47 1 0.000000297 -0.000001294 -0.000001796 48 1 -0.000000584 0.000002950 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001598 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 0.000000024 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= -2.09D-11 DEPred=-8.95D-12 R= 2.34D+00 Trust test= 2.34D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.12044622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59419 0.40581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 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2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 -0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 -0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 -0.00000 0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87370 -0.00000 -0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 -0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 -0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 -0.00000 0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 0.00000 1.87769 A24 1.89554 0.00000 -0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 -0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 -0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 -0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 -0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A47 2.20582 0.00000 -0.00000 0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 -0.00000 0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 0.00000 0.00000 -0.00000 0.00000 2.14396 A56 2.21209 -0.00000 -0.00000 0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 -0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 -0.00000 0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 0.00000 -0.00000 0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 -0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 -0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 -0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 0.00000 2.07317 A74 2.10014 0.00000 -0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 -0.00000 0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 -0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 -0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 -0.00000 0.00000 0.00000 2.09243 A81 2.09255 -0.00000 -0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09614 -0.00000 -0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 -0.00000 -0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D4 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13423 D5 -2.80787 -0.00000 -0.00000 0.00000 0.00000 -2.80787 D6 -0.72786 0.00000 -0.00000 0.00000 0.00000 -0.72786 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 -0.00000 -0.00000 -0.00000 3.10425 D9 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 0.00000 -0.00000 -0.00000 -0.00000 -0.98690 D11 1.09876 -0.00000 -0.00000 -0.00000 -0.00000 1.09876 D12 -3.12427 0.00000 -0.00000 -0.00000 -0.00000 -3.12427 D13 2.10793 0.00000 -0.00000 -0.00000 -0.00000 2.10793 D14 -2.08959 -0.00000 -0.00000 -0.00000 -0.00000 -2.08959 D15 -0.02944 0.00000 -0.00000 -0.00000 -0.00000 -0.02944 D16 -0.00569 -0.00000 -0.00000 -0.00000 -0.00000 -0.00569 D17 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D18 -3.10441 0.00000 0.00000 0.00000 0.00000 -3.10441 D19 0.04457 0.00000 0.00000 0.00000 0.00000 0.04457 D20 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D21 -3.12261 0.00000 0.00000 0.00000 0.00000 -3.12261 D22 0.00356 0.00000 -0.00000 -0.00000 -0.00000 0.00356 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 0.00492 0.00000 -0.00000 -0.00000 -0.00000 0.00492 D25 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D26 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D27 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D30 -0.92046 0.00000 -0.00000 -0.00000 -0.00000 -0.92046 D31 1.24678 -0.00000 -0.00000 -0.00000 -0.00000 1.24678 D32 -2.98774 0.00000 -0.00000 -0.00000 -0.00000 -2.98774 D33 -2.99102 0.00000 -0.00000 -0.00000 -0.00000 -2.99103 D34 -0.82378 0.00000 -0.00000 -0.00000 -0.00000 -0.82379 D35 1.22488 0.00000 -0.00000 -0.00000 -0.00000 1.22488 D36 1.17607 -0.00000 -0.00000 -0.00000 -0.00000 1.17607 D37 -2.93987 -0.00000 -0.00000 -0.00000 -0.00000 -2.93987 D38 -0.89121 0.00000 -0.00000 -0.00000 -0.00000 -0.89121 D39 1.16809 -0.00000 0.00000 0.00000 0.00000 1.16809 D40 -0.91639 0.00000 0.00000 0.00000 0.00000 -0.91639 D41 -3.01735 0.00000 0.00000 0.00000 0.00000 -3.01735 D42 -3.06381 -0.00000 0.00000 0.00000 0.00000 -3.06381 D43 1.13490 -0.00000 0.00000 0.00000 0.00000 1.13490 D44 -0.96607 -0.00000 0.00000 0.00000 0.00000 -0.96607 D45 -0.95781 -0.00000 0.00000 0.00000 0.00000 -0.95781 D46 -3.04228 -0.00000 0.00000 0.00000 0.00000 -3.04228 D47 1.13994 -0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98315 -0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 -0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 0.00000 -0.00000 -0.00000 -0.00000 1.12620 D55 -0.97610 0.00000 -0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 0.00000 -0.00000 -0.00000 -0.00000 -3.06537 D57 -1.06867 -0.00000 -0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 -0.00000 -0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 -0.00000 -0.00000 -0.00000 -0.00000 1.02295 D60 -3.11750 0.00000 -0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 0.00000 -0.00000 -0.00000 -0.00000 1.06339 D62 -1.02588 0.00000 -0.00000 -0.00000 -0.00000 -1.02588 D63 1.92458 0.00000 0.00000 -0.00000 -0.00000 1.92458 D64 -1.24468 0.00000 0.00000 -0.00000 -0.00000 -1.24468 D65 -2.17973 0.00000 0.00000 -0.00000 -0.00000 -2.17973 D66 0.93420 0.00000 0.00000 -0.00000 -0.00000 0.93419 D67 -0.11355 0.00000 0.00000 -0.00000 -0.00000 -0.11355 D68 3.00037 0.00000 0.00000 -0.00000 -0.00000 3.00037 D69 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D70 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D71 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D72 -0.00470 -0.00000 -0.00000 0.00000 0.00000 -0.00470 D73 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D74 0.00783 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D75 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D76 -3.12935 0.00000 -0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13870 -0.00000 -0.00000 -0.00000 -0.00000 -3.13870 D78 0.00295 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D79 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D80 -3.13940 0.00000 0.00000 -0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D86 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D87 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D88 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D89 -3.05762 0.00000 0.00001 0.00000 0.00001 -3.05761 D90 0.08445 0.00000 0.00001 0.00000 0.00001 0.08446 D91 0.08750 0.00000 0.00001 0.00000 0.00001 0.08751 D92 -3.05362 0.00000 0.00001 0.00000 0.00001 -3.05361 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 -0.00000 -0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13732 -0.00000 0.00000 -0.00000 0.00000 -3.13732 D102 0.01067 0.00000 0.00000 0.00000 0.00000 0.01067 D103 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D104 -3.13139 0.00000 0.00000 0.00000 0.00000 -3.13139 D105 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D108 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13331 -0.00000 -0.00000 -0.00000 -0.00000 3.13331 D112 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00142 -0.00000 0.00000 -0.00000 0.00000 0.00142 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.271415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702329 2.570464 2 9 0 -3.564999 -1.114193 1.737617 3 9 0 -6.999093 -1.095561 -1.435162 4 8 0 -0.862145 0.280431 -1.255488 5 7 0 -2.126960 2.034441 0.725101 6 7 0 1.548483 -1.023538 0.234878 7 7 0 -1.823602 2.734444 -0.388006 8 7 0 -3.505524 3.733545 0.729359 9 7 0 8.645267 0.941832 -1.674440 10 6 0 -1.552606 -0.212111 -0.136551 11 6 0 -0.885702 -1.564374 0.263634 12 6 0 -1.427518 0.802195 1.023184 13 6 0 -3.028601 -0.454405 -0.474306 14 6 0 -0.803186 -2.516031 -0.931006 15 6 0 0.477803 -1.384742 0.873803 16 6 0 -3.962325 -0.889779 0.466341 17 6 0 -3.505766 -0.248679 -1.770254 18 6 0 2.649117 -0.969155 1.059421 19 6 0 -5.297603 -1.112392 0.175611 20 6 0 -4.837410 -0.458834 -2.113374 21 6 0 -3.131531 2.640525 1.374661 22 6 0 2.401409 -1.305531 2.367205 23 6 0 -5.712465 -0.887611 -1.128207 24 6 0 3.944256 -0.567406 0.492917 25 6 0 -2.680154 3.741456 -0.342033 26 6 0 5.121803 -0.587432 1.254852 27 6 0 4.012613 -0.151126 -0.844355 28 6 0 6.331131 -0.200122 0.703354 29 6 0 5.217123 0.237831 -1.407400 30 6 0 6.385657 0.216249 -0.634581 31 6 0 7.631348 0.616182 -1.208093 32 1 0 -1.529120 -2.009813 1.028741 33 1 0 -0.369377 1.031722 1.173180 34 1 0 -1.842817 0.403426 1.948693 35 1 0 -0.146159 -2.103322 -1.697961 36 1 0 -1.793754 -2.677167 -1.363989 37 1 0 -0.405015 -3.482857 -0.612509 38 1 0 -1.058669 1.234946 -1.317583 39 1 0 -2.798054 0.078671 -2.523529 40 1 0 -5.985816 -1.448943 0.941711 41 1 0 -5.195618 -0.296128 -3.123578 42 1 0 -3.545625 2.261274 2.298626 43 1 0 3.084230 -1.338171 3.204183 44 1 0 -2.700311 4.504356 -1.108240 45 1 0 5.100794 -0.913877 2.289314 46 1 0 3.102754 -0.136597 -1.433741 47 1 0 7.236244 -0.220195 1.300848 48 1 0 5.259482 0.559711 -2.442537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600759 4.267208 6.291881 0.000000 5 N 5.063936 3.606527 6.180722 2.932412 0.000000 6 N 2.560063 5.330491 8.709493 3.119720 4.806292 7 N 5.921055 4.728925 6.523126 2.774726 1.349457 8 N 7.144545 4.951836 6.341170 4.780279 2.188015 9 N 9.346243 12.843673 15.778283 9.539594 11.090197 10 C 3.853422 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661500 2.958340 6.378667 2.405043 1.447931 13 C 5.010267 2.369735 4.135110 2.417387 2.906181 14 C 3.915809 4.088313 6.376611 2.815841 5.020146 15 C 1.747397 4.142899 7.830640 3.016975 4.300898 16 C 5.223969 1.350692 3.588875 3.734327 3.462165 17 C 6.250050 3.613555 3.610100 2.744754 3.652470 18 C 2.535535 6.252697 9.966287 4.387395 5.651927 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395901 4.108364 2.353352 4.133426 4.649720 21 C 5.945885 3.797043 6.067247 4.199743 1.341055 22 C 1.710911 6.002584 10.142560 5.127374 5.861574 23 C 7.490146 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631328 11.124447 5.184327 6.609326 25 C 7.062626 5.355858 6.576085 4.014754 2.087749 26 C 4.699993 8.716137 12.426201 6.546955 7.726540 27 C 4.971361 8.063143 11.067912 4.911063 6.703302 28 C 6.074220 9.991927 13.530334 7.470691 8.748317 29 C 6.288587 9.425749 12.288801 6.081315 7.855630 30 C 6.761533 10.315665 13.472687 7.274633 8.810176 31 C 8.186047 11.705964 14.731987 8.500259 10.048546 32 H 2.768402 2.334404 6.068548 3.302691 4.099463 33 H 3.267960 3.890442 7.435181 2.589534 2.072515 34 H 3.397272 2.305131 6.347017 3.353151 2.058671 35 H 4.379799 4.946720 6.931620 2.527983 5.188053 36 H 4.785279 3.898737 5.440781 3.102749 5.164743 37 H 3.825538 4.595558 7.061006 3.845090 5.932527 38 H 5.197533 4.597215 6.382298 0.976513 2.439876 39 H 6.458066 4.490934 4.495786 2.323011 3.850845 40 H 6.934186 2.570190 2.607899 5.836987 5.203043 41 H 8.351359 5.192241 2.596606 4.754069 5.446150 42 H 5.850902 3.421824 6.093927 4.874067 2.130738 43 H 2.446362 6.812726 11.102063 6.171095 6.684076 44 H 7.997358 6.357254 7.067211 4.608913 3.128953 45 H 4.430975 8.685647 12.661437 7.039079 7.961142 46 H 4.901273 7.447961 10.147261 3.990753 6.060026 47 H 6.773856 10.846974 14.522288 8.507020 9.648029 48 H 7.112383 9.906922 12.410777 6.241907 8.171187 6 7 8 9 10 6 N 0.000000 7 N 5.087373 0.000000 8 N 6.958257 2.252903 0.000000 9 N 7.607398 10.698859 12.696993 0.000000 10 C 3.226938 2.969655 4.486858 10.377538 0.000000 11 C 2.493709 4.447934 5.928601 10.043732 1.559976 12 C 3.579289 2.425268 3.605171 10.428695 1.545785 13 C 4.666535 3.410019 4.383514 11.818163 1.533410 14 C 3.019465 5.376205 7.008326 10.088744 2.549673 15 C 1.298094 4.884293 6.487267 8.866451 2.553124 16 C 5.517288 4.294070 4.653276 12.918557 2.574774 17 C 5.492395 3.693143 4.701720 12.209591 2.546597 18 C 1.376308 5.984723 7.752673 6.861463 4.433728 19 C 6.846919 5.213875 5.196276 14.214293 3.864318 20 C 6.827357 4.717728 5.237470 13.562341 3.841697 21 C 6.052024 2.196928 1.323246 12.283140 3.593647 22 C 2.313833 6.462453 7.935155 7.769897 4.806100 23 C 7.389035 5.365671 5.447588 14.484118 4.329446 24 C 2.452421 6.704209 8.605424 5.392099 5.544183 25 C 6.396825 1.322826 1.352472 11.742161 4.116343 26 C 3.741543 7.872260 9.663217 4.830548 6.828221 27 C 2.828035 6.526574 8.607534 4.831674 5.610380 28 C 4.875573 8.735125 10.594065 3.509015 7.928360 29 C 4.212724 7.539499 9.636925 3.509857 6.902661 30 C 5.068657 8.590345 10.586178 2.591064 7.965397 31 C 6.463134 9.723973 11.726108 1.162565 9.283280 32 H 3.327852 4.960026 6.081279 10.933322 2.142473 33 H 2.963561 2.729712 4.163201 9.454143 2.159293 34 H 4.058855 3.300632 3.916767 11.109315 2.193480 35 H 2.788120 5.285241 7.158648 9.303906 2.827150 36 H 4.057266 5.498996 6.957693 11.052904 2.764282 37 H 3.253070 6.381035 7.968075 10.129816 3.498754 38 H 3.782609 1.922948 4.052168 9.714918 1.932041 39 H 5.264604 3.544453 4.943673 11.507197 2.708017 40 H 7.579330 6.049206 5.749358 15.054189 4.727129 41 H 7.569099 5.295113 5.825788 13.971494 4.711786 42 H 6.403045 3.226026 2.152159 12.889687 4.002480 43 H 3.357720 7.319619 8.675939 7.741091 5.824841 44 H 7.100270 2.102367 2.149252 11.905222 4.950401 45 H 4.105076 8.271974 9.904580 5.631899 7.116532 46 H 2.446775 5.797018 7.957785 5.651584 4.833298 47 H 5.842284 9.677961 11.460552 3.491130 8.905620 48 H 4.842184 7.688995 9.846801 3.492782 7.233106 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818040 4.486173 17 C 3.568262 3.636859 1.396242 3.626178 4.914316 18 C 3.671854 4.444992 5.903708 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823827 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894824 2.531137 3.606642 6.109612 5.429634 22 C 3.911152 4.572700 6.187375 4.755306 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568928 7.040527 5.325683 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166606 6.699130 8.332872 6.603253 4.727328 27 C 5.217125 5.830228 7.057451 5.365837 4.119315 28 C 7.357800 7.829660 9.436956 7.676786 5.974432 29 C 6.579116 7.097711 8.327173 6.637381 5.504342 30 C 7.539898 8.008572 9.439476 7.696277 6.304057 31 C 8.914087 9.331466 10.738674 9.001605 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147570 2.578108 34 H 2.761835 1.089980 2.830704 4.230452 3.120611 35 H 2.164542 4.181931 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758319 3.870534 2.129939 3.639795 4.941121 40 H 5.146288 5.084519 3.426270 5.612966 6.464294 41 H 5.626458 5.709687 3.426319 5.387838 7.025087 42 H 5.084483 2.870895 3.915530 6.385462 5.613513 43 H 4.945539 5.449201 7.188813 5.796477 3.496613 44 H 6.481074 4.457462 5.009886 7.274361 6.979282 45 H 6.353319 6.867813 8.598591 6.913345 4.857719 46 H 4.563705 5.238433 6.214099 4.601175 3.711198 47 H 8.297508 8.728297 10.419840 8.653582 6.871322 48 H 7.042612 7.535649 8.578735 6.964256 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638465 6.812396 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738758 4.286962 6.822394 4.495995 4.968143 22 C 6.654565 7.289048 1.372883 8.007195 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913195 7.792713 1.469597 9.263350 9.160906 25 C 4.872964 4.317711 7.249487 5.538848 5.043197 26 C 9.123296 9.148823 2.509597 10.488296 10.514152 27 C 8.115613 7.575806 2.480454 9.415120 8.945837 28 C 10.319256 10.143257 3.778283 11.676395 11.521163 29 C 9.436348 8.743978 3.759877 10.718604 10.103334 30 C 10.464992 9.967255 4.270428 11.786444 11.340185 31 C 11.810373 11.184781 5.698907 13.117179 12.547713 32 H 2.737015 3.852673 4.305993 3.966693 4.819045 33 H 4.135343 4.487779 3.623225 5.466240 5.743388 34 H 2.891723 4.125677 4.780403 4.168581 5.119714 35 H 4.551924 3.838215 4.086938 5.570421 4.988461 36 H 3.353739 2.998932 5.341285 4.134712 3.840107 37 H 4.532375 4.627628 4.294388 5.493419 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668793 4.780924 7.095501 4.354106 5.341670 43 H 7.573029 8.328270 2.219346 8.915063 9.581338 44 H 5.759226 4.866041 7.954525 6.319973 5.496430 45 H 9.244671 9.539154 2.743431 10.612907 10.879275 46 H 7.354789 6.618031 2.667357 8.608610 7.975709 47 H 11.249564 11.172434 4.654134 12.615843 12.549382 48 H 9.777746 8.828083 4.627650 11.004666 10.153473 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037193 8.844632 0.000000 24 C 7.818891 2.537354 9.797083 0.000000 25 C 2.088739 7.657306 5.589386 7.946461 0.000000 26 C 8.862933 3.025481 11.097316 1.402698 9.064206 27 C 7.984744 3.773956 9.757055 1.402233 7.758715 28 C 9.902621 4.408293 12.201453 2.424119 9.891013 29 C 9.122106 4.955588 10.990926 2.424830 8.705020 30 C 10.024522 5.215436 12.158401 2.801036 9.731474 31 C 11.252029 6.620272 13.428519 4.229534 10.809462 32 H 4.930824 4.211480 4.838608 5.685552 6.023370 33 H 3.202864 3.816504 6.126076 4.650527 3.870170 34 H 2.644789 4.594468 5.109625 6.045826 4.134127 35 H 6.391991 4.863347 5.725935 4.887789 6.513149 36 H 6.129250 5.779497 4.314441 6.389362 6.559636 37 H 6.991319 4.636319 5.930453 5.351447 7.578925 38 H 3.677035 5.657192 5.118489 5.617441 3.140621 39 H 4.676558 7.271156 3.372597 7.414520 4.264835 40 H 5.005810 8.508709 2.162030 9.979221 6.286147 41 H 5.754872 9.427747 2.144408 9.833104 5.510594 42 H 1.081211 6.934985 5.133600 8.207334 3.148502 43 H 7.603477 1.080668 9.816030 2.946979 8.462055 44 H 3.134424 8.477090 6.176307 8.510978 1.081432 45 H 9.013409 2.728762 11.340490 2.164409 9.441359 46 H 7.380097 4.038004 8.852426 2.146097 7.047917 47 H 10.755460 5.068600 13.191468 3.407417 10.804105 48 H 9.450391 5.897570 11.144767 3.408387 8.807579 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805077 6.137916 8.072448 7.516547 8.388426 33 H 5.725503 4.967033 6.828982 6.204727 7.040134 34 H 7.068885 6.511122 8.290270 7.818793 8.626478 35 H 6.226431 4.672804 7.165457 5.859199 7.012546 36 H 7.684415 6.353330 8.742049 7.592858 8.706701 37 H 6.512774 5.538016 7.608121 6.788505 7.732858 38 H 6.938062 5.278546 7.794405 6.355145 7.544682 39 H 8.800226 7.018377 9.686719 8.094080 9.376972 40 H 11.145377 10.239284 12.382389 11.570193 12.582166 41 H 11.211810 9.487223 12.145805 10.566719 11.856794 42 H 9.183077 8.533755 10.303091 9.727009 10.555387 43 H 2.918082 4.319910 4.253430 5.319747 5.296390 44 H 9.627875 8.173525 10.343159 8.998805 10.058183 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357915 3.258343 0.000000 34 H 9.988512 2.601622 1.779663 0.000000 35 H 8.253804 3.058795 4.256968 4.739254 0.000000 36 H 9.985139 2.498108 4.714014 4.523972 1.776346 37 H 9.041016 2.475312 4.855036 4.871368 1.774353 38 H 8.712706 4.031751 2.592358 3.460473 3.481580 39 H 10.525765 4.311679 4.524647 4.584618 3.532026 40 H 13.939639 4.492692 6.144238 4.648626 6.441869 41 H 13.001248 5.798420 6.596811 6.120342 5.549358 42 H 11.829122 4.890918 3.587057 2.544328 6.824865 43 H 6.630532 5.144576 4.654973 5.374496 5.920463 44 H 11.039522 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837096 5.912181 7.075666 6.696541 46 H 4.596277 5.570189 4.496298 6.015908 3.807000 47 H 2.674027 8.950329 7.709025 9.123484 8.187729 48 H 2.674470 8.045952 6.706732 8.351646 6.071828 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154013 4.697139 2.411792 0.000000 40 H 4.939450 6.139848 6.048508 4.950083 0.000000 41 H 4.509787 6.277785 4.766567 2.499769 4.298833 42 H 6.393121 7.164717 4.507246 5.345634 4.643432 43 H 6.815851 5.598361 6.650632 8.331590 9.348625 44 H 7.243033 8.325245 3.664404 4.647503 7.102014 45 H 7.999412 6.733065 7.454269 9.302710 11.181022 46 H 5.516805 4.916941 4.383157 6.004457 9.485099 47 H 9.730310 8.526121 8.819252 10.742548 13.283888 48 H 7.835099 7.195685 6.452945 8.072289 11.914048 41 42 43 44 45 41 H 0.000000 42 H 6.217964 0.000000 43 H 10.472932 7.598093 0.000000 44 H 5.773456 4.165658 9.284020 0.000000 45 H 11.648911 9.210985 2.254670 10.087511 0.000000 46 H 8.470181 7.992577 4.791081 7.437739 4.296216 47 H 13.195928 11.108643 4.702316 11.263224 2.453245 48 H 10.512155 10.144154 6.341855 8.983256 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758346 0.0625081 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1494658428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1467 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3147 606. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000700 -0.000002934 -0.000002052 2 9 0.000000398 -0.000002115 -0.000000437 3 9 -0.000000407 0.000001370 0.000000419 4 8 -0.000000325 0.000001461 0.000000637 5 7 0.000000176 -0.000000795 0.000002664 6 7 0.000000032 -0.000000219 -0.000001497 7 7 -0.000000363 0.000000230 0.000003951 8 7 -0.000000130 -0.000000717 0.000005153 9 7 -0.000000434 0.000002167 -0.000000773 10 6 -0.000000127 0.000000102 0.000000220 11 6 0.000000076 -0.000000329 -0.000001488 12 6 0.000000145 -0.000001111 0.000001384 13 6 -0.000000248 0.000000380 0.000000129 14 6 -0.000000136 0.000001008 -0.000002603 15 6 0.000000259 -0.000001032 -0.000001556 16 6 0.000000392 -0.000000625 -0.000000052 17 6 -0.000000253 0.000001861 0.000000835 18 6 0.000000204 -0.000001193 -0.000001491 19 6 0.000000103 -0.000000429 0.000000190 20 6 -0.000000335 0.000002279 0.000000596 21 6 0.000000479 -0.000002013 0.000003863 22 6 0.000000560 -0.000002668 -0.000001892 23 6 -0.000000274 0.000001090 0.000000307 24 6 0.000000102 -0.000000467 -0.000001441 25 6 -0.000000000 0.000000183 0.000004833 26 6 0.000000500 -0.000001270 -0.000001671 27 6 -0.000000161 0.000001118 -0.000001154 28 6 0.000000187 -0.000000557 -0.000001741 29 6 -0.000000162 0.000001754 -0.000000741 30 6 -0.000000137 0.000000904 -0.000001072 31 6 -0.000000408 0.000001565 -0.000000886 32 1 0.000000321 -0.000001248 -0.000001856 33 1 0.000000202 -0.000001395 0.000001366 34 1 0.000000461 -0.000002304 0.000000951 35 1 -0.000000316 0.000001907 -0.000002267 36 1 -0.000000201 0.000001478 -0.000002544 37 1 -0.000000019 0.000000652 -0.000003786 38 1 -0.000000296 0.000001378 0.000001727 39 1 -0.000000628 0.000002746 0.000000841 40 1 0.000000220 -0.000001304 -0.000000180 41 1 -0.000000728 0.000003371 0.000000930 42 1 0.000000405 -0.000002749 0.000003541 43 1 0.000000771 -0.000003584 -0.000002145 44 1 -0.000000427 0.000001196 0.000005853 45 1 0.000000522 -0.000002479 -0.000002082 46 1 -0.000000356 0.000001698 -0.000000757 47 1 0.000000252 -0.000001274 -0.000001797 48 1 -0.000000599 0.000002920 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001599 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 0.000000048 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -2.59D-11 DEPred=-2.27D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.67787279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87370 -0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 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2.10715 A59 2.25386 0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10129 A71 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 -0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 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0.00000 -0.00253 D121 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.988084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749603 -1.702363 2.570452 2 9 0 -3.564994 -1.114191 1.737618 3 9 0 -6.999101 -1.095545 -1.435147 4 8 0 -0.862147 0.280422 -1.255496 5 7 0 -2.126946 2.034438 0.725098 6 7 0 1.548479 -1.023542 0.234875 7 7 0 -1.823592 2.734437 -0.388012 8 7 0 -3.505497 3.733553 0.729366 9 7 0 8.645257 0.941863 -1.674426 10 6 0 -1.552606 -0.212116 -0.136557 11 6 0 -0.885705 -1.564382 0.263625 12 6 0 -1.427509 0.802188 1.023178 13 6 0 -3.028602 -0.454406 -0.474306 14 6 0 -0.803192 -2.516037 -0.931016 15 6 0 0.477800 -1.384756 0.873795 16 6 0 -3.962324 -0.889776 0.466345 17 6 0 -3.505772 -0.248677 -1.770252 18 6 0 2.649113 -0.969166 1.059418 19 6 0 -5.297605 -1.112383 0.175620 20 6 0 -4.837417 -0.458827 -2.113368 21 6 0 -3.131506 2.640530 1.374666 22 6 0 2.401406 -1.305559 2.367198 23 6 0 -5.712471 -0.887600 -1.128197 24 6 0 3.944252 -0.567407 0.492918 25 6 0 -2.680135 3.741456 -0.342033 26 6 0 5.121791 -0.587396 1.254865 27 6 0 4.012614 -0.151154 -0.844362 28 6 0 6.331119 -0.200078 0.703370 29 6 0 5.217123 0.237811 -1.407404 30 6 0 6.385650 0.216264 -0.634574 31 6 0 7.631340 0.616206 -1.208082 32 1 0 -1.529125 -2.009821 1.028731 33 1 0 -0.369366 1.031710 1.173170 34 1 0 -1.842806 0.403421 1.948688 35 1 0 -0.146162 -2.103329 -1.697970 36 1 0 -1.793759 -2.677168 -1.364001 37 1 0 -0.405025 -3.482865 -0.612521 38 1 0 -1.058667 1.234939 -1.317591 39 1 0 -2.798061 0.078669 -2.523531 40 1 0 -5.985816 -1.448931 0.941722 41 1 0 -5.195629 -0.296121 -3.123571 42 1 0 -3.545595 2.261283 2.298635 43 1 0 3.084228 -1.338211 3.204175 44 1 0 -2.700294 4.504355 -1.108241 45 1 0 5.100778 -0.913816 2.289336 46 1 0 3.102760 -0.136653 -1.433756 47 1 0 7.236226 -0.220122 1.300873 48 1 0 5.259486 0.559668 -2.442547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433431 0.000000 3 F 8.743882 4.675455 0.000000 4 O 4.600767 4.267207 6.291881 0.000000 5 N 5.063946 3.606528 6.180724 2.932412 0.000000 6 N 2.560063 5.330484 8.709494 3.119719 4.806278 7 N 5.921067 4.728924 6.523124 2.774724 1.349457 8 N 7.144554 4.951841 6.341181 4.780281 2.188015 9 N 9.346244 12.843661 15.778284 9.539588 11.090166 10 C 3.853427 2.894128 5.668430 1.404048 2.473727 11 C 2.831029 3.090941 6.362330 2.389892 3.834728 12 C 3.661510 2.958340 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906183 14 C 3.915804 4.088317 6.376616 2.815838 5.020146 15 C 1.747397 4.142895 7.830639 3.016978 4.300896 16 C 5.223967 1.350692 3.588875 3.734327 3.462166 17 C 6.250051 3.613554 3.610101 2.744754 3.652472 18 C 2.535535 6.252689 9.966287 4.387397 5.651916 19 C 6.530852 2.332763 2.343063 4.864286 4.500832 20 C 7.395901 4.108364 2.353353 4.133426 4.649722 21 C 5.945892 3.797048 6.067257 4.199745 1.341055 22 C 1.710911 6.002576 10.142557 5.127380 5.861573 23 C 7.490143 3.588300 1.338984 4.990603 4.982871 24 C 3.976185 7.631318 11.124448 5.184326 6.609307 25 C 7.062637 5.355860 6.576089 4.014754 2.087749 26 C 4.699994 8.716123 12.426198 6.546949 7.726503 27 C 4.971362 8.063139 11.067916 4.911068 6.703299 28 C 6.074221 9.991913 13.530332 7.470683 8.748279 29 C 6.288588 9.425744 12.288805 6.081317 7.855620 30 C 6.761534 10.315654 13.472688 7.274629 8.810150 31 C 8.186048 11.705952 14.731987 8.500254 10.048517 32 H 2.768400 2.334403 6.068545 3.302691 4.099465 33 H 3.267973 3.890441 7.435181 2.589534 2.072515 34 H 3.397279 2.305130 6.347016 3.353151 2.058671 35 H 4.379794 4.946724 6.931629 2.527981 5.188052 36 H 4.785275 3.898745 5.440788 3.102743 5.164744 37 H 3.825529 4.595560 7.061009 3.845089 5.932527 38 H 5.197544 4.597215 6.382298 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850846 40 H 6.934181 2.570191 2.607899 5.836987 5.203044 41 H 8.351359 5.192241 2.596606 4.754069 5.446152 42 H 5.850907 3.421833 6.093942 4.874070 2.130738 43 H 2.446361 6.812718 11.102059 6.171103 6.684079 44 H 7.997370 6.357254 7.067213 4.608913 3.128953 45 H 4.430977 8.685629 12.661433 7.039071 7.961095 46 H 4.901273 7.447962 10.147269 3.990766 6.060042 47 H 6.773857 10.846956 14.522283 8.507010 9.647981 48 H 7.112383 9.906919 12.410784 6.241912 8.171187 6 7 8 9 10 6 N 0.000000 7 N 5.087362 0.000000 8 N 6.958243 2.252903 0.000000 9 N 7.607398 10.698831 12.696951 0.000000 10 C 3.226934 2.969653 4.486860 10.377529 0.000000 11 C 2.493710 4.447933 5.928603 10.043732 1.559976 12 C 3.579277 2.425268 3.605171 10.428672 1.545785 13 C 4.666533 3.410017 4.383520 11.818158 1.533410 14 C 3.019470 5.376202 7.008330 10.088752 2.549674 15 C 1.298094 4.884292 6.487264 8.866451 2.553124 16 C 5.517285 4.294068 4.653283 12.918549 2.574773 17 C 5.492395 3.693141 4.701728 12.209590 2.546597 18 C 1.376309 5.984716 7.752659 6.861463 4.433726 19 C 6.846917 5.213873 5.196285 14.214288 3.864318 20 C 6.827358 4.717726 5.237480 13.562342 3.841697 21 C 6.052009 2.196928 1.323246 12.283102 3.593650 22 C 2.313833 6.462457 7.935152 7.769898 4.806102 23 C 7.389035 5.365669 5.447599 14.484117 4.329446 24 C 2.452421 6.704195 8.605400 5.392099 5.544178 25 C 6.396813 1.322826 1.352472 11.742125 4.116343 26 C 3.741545 7.872227 9.663170 4.830548 6.828211 27 C 2.828033 6.526576 8.607529 4.831674 5.610381 28 C 4.875574 8.735090 10.594014 3.509014 7.928350 29 C 4.212723 7.539493 9.636913 3.509857 6.902659 30 C 5.068657 8.590322 10.586143 2.591064 7.965389 31 C 6.463133 9.723947 11.726068 1.162565 9.283272 32 H 3.327852 4.960025 6.081283 10.933323 2.142472 33 H 2.963543 2.729714 4.163200 9.454116 2.159292 34 H 4.058842 3.300632 3.916767 11.109292 2.193480 35 H 2.788124 5.285238 7.158651 9.303913 2.827150 36 H 4.057270 5.498992 6.957699 11.052910 2.764282 37 H 3.253079 6.381033 7.968078 10.129830 3.498754 38 H 3.782605 1.922946 4.052170 9.714905 1.932041 39 H 5.264607 3.544451 4.943681 11.507199 2.708017 40 H 7.579327 6.049204 5.749367 15.054183 4.727129 41 H 7.569101 5.295111 5.825799 13.971498 4.711786 42 H 6.403029 3.226026 2.152160 12.889646 4.002484 43 H 3.357720 7.319628 8.675940 7.741094 5.824844 44 H 7.100259 2.102367 2.149253 11.905186 4.950400 45 H 4.105080 8.271931 9.904520 5.631899 7.116520 46 H 2.446771 5.797040 7.957804 5.651584 4.833306 47 H 5.842286 9.677915 11.460487 3.491129 8.905607 48 H 4.842181 7.689001 9.846802 3.492782 7.233107 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818044 4.486170 17 C 3.568261 3.636860 1.396242 3.626179 4.914317 18 C 3.671854 4.444982 5.903706 4.274699 2.218507 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742191 4.801620 2.440974 4.680282 6.167011 21 C 4.894826 2.531136 3.606649 6.109616 5.429631 22 C 3.911152 4.572699 6.187374 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937106 5.568912 7.040525 5.325689 3.581817 25 C 5.633713 3.474503 4.212384 6.559423 6.142381 26 C 6.166609 6.699101 8.332865 6.603268 4.727330 27 C 5.217123 5.830224 7.057452 5.365833 4.119314 28 C 7.357801 7.829631 9.436948 7.676800 5.974433 29 C 6.579114 7.097703 8.327173 6.637379 5.504341 30 C 7.539898 8.008552 9.439472 7.696284 6.304057 31 C 8.914086 9.331444 10.738669 9.001613 7.714350 32 H 1.094437 2.813850 2.631895 2.150312 2.107714 33 H 2.798851 1.093089 3.463272 4.147567 2.578105 34 H 2.761835 1.089980 2.830704 4.230453 3.120607 35 H 2.164542 4.181929 3.539035 1.090978 2.742198 36 H 2.170719 4.235408 2.693895 1.093006 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408842 2.728673 3.779487 3.745091 39 H 3.758319 3.870535 2.129939 3.639795 4.941124 40 H 5.146288 5.084519 3.426270 5.612972 6.464291 41 H 5.626458 5.709688 3.426319 5.387841 7.025088 42 H 5.084486 2.870895 3.915540 6.385469 5.613509 43 H 4.945539 5.449204 7.188813 5.796474 3.496613 44 H 6.481074 4.457462 5.009887 7.274360 6.979282 45 H 6.353324 6.867777 8.598582 6.913367 4.857723 46 H 4.563701 5.238443 6.214106 4.601160 3.711195 47 H 8.297511 8.728261 10.419830 8.653600 6.871324 48 H 7.042609 7.535647 8.578738 6.964248 6.135425 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638460 6.812397 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738766 4.286970 6.822379 4.496004 4.968152 22 C 6.654561 7.289050 1.372883 8.007190 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792714 1.469597 9.263346 9.160908 25 C 4.872966 4.317714 7.249477 5.538850 5.043201 26 C 9.123286 9.148820 2.509598 10.488288 10.514150 27 C 8.115612 7.575811 2.480455 9.415120 8.945842 28 C 10.319246 10.143253 3.778284 11.676387 11.521161 29 C 9.436346 8.743982 3.759877 10.718604 10.103339 30 C 10.464985 9.967255 4.270428 11.786439 11.340186 31 C 11.810366 11.184781 5.698907 13.117174 12.547715 32 H 2.737013 3.852670 4.305994 3.966690 4.819042 33 H 4.135342 4.487780 3.623212 5.466239 5.743388 34 H 2.891722 4.125677 4.780391 4.168581 5.119714 35 H 4.551930 3.838221 4.086941 5.570429 4.988469 36 H 3.353746 2.998933 5.341287 4.134721 3.840110 37 H 4.532377 4.627629 4.294394 5.493422 5.571665 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351529 1.084176 6.603575 3.866747 2.148513 40 H 2.152477 3.866010 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915737 3.400197 1.084112 42 H 3.668804 4.780934 7.095483 4.354119 5.341683 43 H 7.573025 8.328272 2.219347 8.915058 9.581338 44 H 5.759227 4.866043 7.954517 6.319974 5.496432 45 H 9.244658 9.539150 2.743432 10.612897 10.879271 46 H 7.354794 6.618041 2.667357 8.608615 7.975718 47 H 11.249551 11.172428 4.654135 12.615833 12.549378 48 H 9.777747 8.828089 4.627650 11.004668 10.153480 21 22 23 24 25 21 C 0.000000 22 C 6.868031 0.000000 23 C 5.037203 8.844629 0.000000 24 C 7.818867 2.537354 9.797082 0.000000 25 C 2.088739 7.657308 5.589389 7.946442 0.000000 26 C 8.862888 3.025482 11.097312 1.402698 9.064166 27 C 7.984738 3.773958 9.757058 1.402233 7.758714 28 C 9.902573 4.408294 12.201449 2.424119 9.890969 29 C 9.122093 4.955590 10.990929 2.424830 8.705012 30 C 10.024488 5.215437 12.158400 2.801036 9.731445 31 C 11.251992 6.620273 13.428518 4.229534 10.809428 32 H 4.930828 4.211479 4.838605 5.685552 6.023371 33 H 3.202861 3.816505 6.126076 4.650507 3.870170 34 H 2.644789 4.594464 5.109625 6.045810 4.134127 35 H 6.391993 4.863346 5.725944 4.887794 6.513149 36 H 6.129256 5.779495 4.314447 6.389367 6.559636 37 H 6.991322 4.636317 5.930456 5.351457 7.578925 38 H 3.677037 5.657200 5.118489 5.617437 3.140621 39 H 4.676565 7.271161 3.372597 7.414524 4.264838 40 H 5.005819 8.508703 2.162030 9.979216 6.286149 41 H 5.754881 9.427749 2.144408 9.833108 5.510598 42 H 1.081211 6.934976 5.133614 8.207308 3.148502 43 H 7.603475 1.080668 9.816028 2.946980 8.462062 44 H 3.134424 8.477094 6.176309 8.510961 1.081432 45 H 9.013351 2.728761 11.340484 2.164409 9.441307 46 H 7.380112 4.038006 8.852433 2.146097 7.047940 47 H 10.755401 5.068600 13.191461 3.407417 10.804048 48 H 9.450390 5.897572 11.144772 3.408387 8.807583 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410457 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805080 6.137914 8.072450 7.516546 8.388426 33 H 5.725468 4.967027 6.828947 6.204715 7.040109 34 H 7.068856 6.511116 8.290240 7.818784 8.626457 35 H 6.226445 4.672799 7.165470 5.859197 7.012552 36 H 7.684428 6.353326 8.742061 7.592856 8.706707 37 H 6.512800 5.538012 7.608146 6.788506 7.732872 38 H 6.938047 5.278551 7.794389 6.355145 7.544672 39 H 8.800226 7.018385 9.686718 8.094087 9.376974 40 H 11.145368 10.239283 12.382379 11.570191 12.582160 41 H 11.211811 9.487231 12.145806 10.566726 11.856798 42 H 9.183029 8.533746 10.303041 9.726993 10.555352 43 H 2.918081 4.319914 4.253431 5.319751 5.296393 44 H 9.627835 8.173526 10.343115 8.998799 10.058154 45 H 1.084952 3.403794 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084726 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357888 3.258345 0.000000 34 H 9.988489 2.601625 1.779663 0.000000 35 H 8.253811 3.058795 4.256963 4.739253 0.000000 36 H 9.985145 2.498109 4.714012 4.523974 1.776346 37 H 9.041030 2.475312 4.855033 4.871368 1.774353 38 H 8.712695 4.031752 2.592359 3.460473 3.481579 39 H 10.525766 4.311676 4.524648 4.584618 3.532030 40 H 13.939633 4.492690 6.144237 4.648625 6.441876 41 H 13.001252 5.798416 6.596812 6.120342 5.549366 42 H 11.829084 4.890924 3.587054 2.544328 6.824870 43 H 6.630535 5.144574 4.654978 5.374495 5.920460 44 H 11.039489 6.955054 4.764171 5.186305 7.108647 45 H 4.580026 6.837103 5.912138 7.075629 6.696561 46 H 4.596277 5.570185 4.496309 6.015915 3.806983 47 H 2.674026 8.950333 7.708983 9.123448 8.187746 48 H 2.674470 8.045949 6.706729 8.351642 6.071819 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154009 4.697138 2.411792 0.000000 40 H 4.939460 6.139852 6.048508 4.950082 0.000000 41 H 4.509789 6.277786 4.766567 2.499769 4.298834 42 H 6.393132 7.164723 4.507248 5.345643 4.643445 43 H 6.815849 5.598356 6.650643 8.331596 9.348617 44 H 7.243031 8.325244 3.664403 4.647505 7.102016 45 H 7.999433 6.733101 7.454250 9.302708 11.181010 46 H 5.516791 4.916921 4.383176 6.004470 9.485103 47 H 9.730327 8.526153 8.819230 10.742545 13.283876 48 H 7.835091 7.195677 6.452952 8.072298 11.914050 41 42 43 44 45 41 H 0.000000 42 H 6.217977 0.000000 43 H 10.472934 7.598086 0.000000 44 H 5.773459 4.165658 9.284029 0.000000 45 H 11.648910 9.210924 2.254666 10.087459 0.000000 46 H 8.470192 7.992588 4.791085 7.437765 4.296216 47 H 13.195927 11.108581 4.702315 11.263167 2.453244 48 H 10.512165 10.144150 6.341859 8.983264 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625083 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496910655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000002971 -0.000002013 2 9 0.000000454 -0.000002136 -0.000000289 3 9 -0.000000159 0.000001408 0.000000460 4 8 -0.000000246 0.000001277 0.000000545 5 7 -0.000000034 -0.000000968 0.000003130 6 7 0.000000163 -0.000000283 -0.000001345 7 7 0.000000037 0.000000482 0.000003315 8 7 0.000000205 -0.000001241 0.000005196 9 7 -0.000000369 0.000002177 -0.000000821 10 6 0.000000112 0.000000066 0.000000249 11 6 0.000000180 -0.000000407 -0.000001480 12 6 0.000000272 -0.000001360 0.000001277 13 6 0.000000079 0.000000469 0.000000378 14 6 -0.000000120 0.000001012 -0.000002595 15 6 0.000000222 -0.000000946 -0.000001567 16 6 -0.000000170 -0.000000765 0.000000067 17 6 -0.000000541 0.000001913 0.000000368 18 6 0.000000365 -0.000001118 -0.000001753 19 6 0.000000039 -0.000000356 -0.000000157 20 6 -0.000000646 0.000002169 0.000000760 21 6 -0.000000003 -0.000001432 0.000003825 22 6 0.000000618 -0.000002582 -0.000001974 23 6 -0.000000117 0.000001076 0.000000491 24 6 0.000000185 -0.000000452 -0.000001448 25 6 -0.000000374 0.000000380 0.000005124 26 6 0.000000106 -0.000001322 -0.000001789 27 6 -0.000000235 0.000001033 -0.000000831 28 6 0.000000118 -0.000000710 -0.000001374 29 6 -0.000000511 0.000001755 -0.000000859 30 6 -0.000000127 0.000000930 -0.000001180 31 6 -0.000000185 0.000001641 -0.000000955 32 1 0.000000289 -0.000001254 -0.000001847 33 1 0.000000274 -0.000001360 0.000001362 34 1 0.000000401 -0.000002313 0.000000998 35 1 -0.000000318 0.000001915 -0.000002266 36 1 -0.000000247 0.000001473 -0.000002557 37 1 -0.000000035 0.000000676 -0.000003787 38 1 -0.000000400 0.000001517 0.000001803 39 1 -0.000000502 0.000002797 0.000000792 40 1 0.000000321 -0.000001279 -0.000000218 41 1 -0.000000669 0.000003377 0.000000953 42 1 0.000000494 -0.000002746 0.000003410 43 1 0.000000793 -0.000003592 -0.000002118 44 1 -0.000000371 0.000001108 0.000005871 45 1 0.000000568 -0.000002475 -0.000002133 46 1 -0.000000271 0.000001742 -0.000000754 47 1 0.000000371 -0.000001291 -0.000001776 48 1 -0.000000559 0.000002966 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005871 RMS 0.000001601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000059 Search for a local minimum. Step number 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= 4.37D-11 DEPred=-4.99D-12 R=-8.75D+00 Trust test=-8.75D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.21894142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 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1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 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-0.00253 D121 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.969715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702338 2.570467 2 9 0 -3.564997 -1.114178 1.737625 3 9 0 -6.999097 -1.095561 -1.435149 4 8 0 -0.862145 0.280414 -1.255496 5 7 0 -2.126951 2.034444 0.725082 6 7 0 1.548480 -1.023540 0.234882 7 7 0 -1.823593 2.734436 -0.388031 8 7 0 -3.505508 3.733553 0.729331 9 7 0 8.645256 0.941865 -1.674429 10 6 0 -1.552605 -0.212117 -0.136554 11 6 0 -0.885704 -1.564379 0.263640 12 6 0 -1.427512 0.802197 1.023173 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803190 -2.516044 -0.930993 15 6 0 0.477801 -1.384747 0.873808 16 6 0 -3.962325 -0.889774 0.466348 17 6 0 -3.505768 -0.248693 -1.770253 18 6 0 2.649116 -0.969160 1.059424 19 6 0 -5.297604 -1.112384 0.175622 20 6 0 -4.837413 -0.458847 -2.113370 21 6 0 -3.131517 2.640537 1.374641 22 6 0 2.401410 -1.305538 2.367208 23 6 0 -5.712467 -0.887612 -1.128198 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680140 3.741453 -0.342063 26 6 0 5.121810 -0.587490 1.254837 27 6 0 4.012598 -0.151062 -0.844332 28 6 0 6.331137 -0.200172 0.703342 29 6 0 5.217105 0.237905 -1.407375 30 6 0 6.385650 0.216266 -0.634574 31 6 0 7.631339 0.616208 -1.208083 32 1 0 -1.529123 -2.009811 1.028750 33 1 0 -0.369370 1.031722 1.173165 34 1 0 -1.842811 0.403436 1.948686 35 1 0 -0.146161 -2.103343 -1.697950 36 1 0 -1.793758 -2.677180 -1.363976 37 1 0 -0.405024 -3.482869 -0.612489 38 1 0 -1.058667 1.234930 -1.317598 39 1 0 -2.798056 0.078648 -2.523533 40 1 0 -5.985817 -1.448927 0.941725 41 1 0 -5.195622 -0.296149 -3.123575 42 1 0 -3.545610 2.261294 2.298610 43 1 0 3.084232 -1.338175 3.204185 44 1 0 -2.700297 4.504347 -1.108275 45 1 0 5.100810 -0.913992 2.289282 46 1 0 3.102730 -0.136489 -1.433705 47 1 0 7.236259 -0.220290 1.300821 48 1 0 5.259456 0.559835 -2.442497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063948 3.606527 6.180723 2.932413 0.000000 6 N 2.560063 5.330488 8.709493 3.119718 4.806283 7 N 5.921067 4.728925 6.523126 2.774726 1.349458 8 N 7.144557 4.951837 6.341174 4.780280 2.188015 9 N 9.346242 12.843664 15.778281 9.539586 11.090168 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661511 2.958340 6.378666 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088316 6.376614 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744753 3.652471 18 C 2.535535 6.252694 9.966287 4.387396 5.651923 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649721 21 C 5.945896 3.797044 6.067250 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127379 5.861579 23 C 7.490147 3.588300 1.338984 4.990602 4.982869 24 C 3.976184 7.631323 11.124446 5.184325 6.609315 25 C 7.062638 5.355859 6.576087 4.014755 2.087749 26 C 4.699993 8.716140 12.426204 6.546965 7.726559 27 C 4.971360 8.063128 11.067906 4.911043 6.703249 28 C 6.074220 9.991928 13.530336 7.470697 8.748327 29 C 6.288586 9.425735 12.288796 6.081296 7.855577 30 C 6.761532 10.315657 13.472686 7.274627 8.810154 31 C 8.186046 11.705955 14.731985 8.500252 10.048520 32 H 2.768401 2.334405 6.068547 3.302691 4.099464 33 H 3.267973 3.890441 7.435181 2.589534 2.072515 34 H 3.397282 2.305130 6.347016 3.353151 2.058671 35 H 4.379794 4.946723 6.931625 2.527983 5.188053 36 H 4.785275 3.898742 5.440784 3.102745 5.164743 37 H 3.825529 4.595560 7.061006 3.845090 5.932527 38 H 5.197542 4.597215 6.382297 0.976513 2.439876 39 H 6.458069 4.490935 4.495786 2.323010 3.850846 40 H 6.934187 2.570191 2.607898 5.836986 5.203043 41 H 8.351361 5.192241 2.596606 4.754068 5.446151 42 H 5.850913 3.421826 6.093931 4.874068 2.130738 43 H 2.446363 6.812726 11.102063 6.171100 6.684081 44 H 7.997370 6.357254 7.067213 4.608914 3.128953 45 H 4.430974 8.685656 12.661442 7.039098 7.961189 46 H 4.901272 7.447939 10.147252 3.990714 6.059940 47 H 6.773856 10.846979 14.522292 8.507033 9.648056 48 H 7.112382 9.906902 12.410769 6.241878 8.171109 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958248 2.252903 0.000000 9 N 7.607399 10.698828 12.696954 0.000000 10 C 3.226934 2.969655 4.486859 10.377529 0.000000 11 C 2.493709 4.447935 5.928602 10.043733 1.559976 12 C 3.579281 2.425268 3.605171 10.428674 1.545785 13 C 4.666533 3.410019 4.383517 11.818157 1.533410 14 C 3.019468 5.376204 7.008328 10.088755 2.549673 15 C 1.298095 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294070 4.653278 12.918550 2.574774 17 C 5.492394 3.693144 4.701724 12.209587 2.546597 18 C 1.376308 5.984720 7.752668 6.861463 4.433727 19 C 6.846917 5.213874 5.196279 14.214288 3.864318 20 C 6.827357 4.717729 5.237475 13.562338 3.841697 21 C 6.052015 2.196928 1.323246 12.283106 3.593648 22 C 2.313833 6.462459 7.935160 7.769895 4.806103 23 C 7.389034 5.365671 5.447592 14.484115 4.329446 24 C 2.452421 6.704199 8.605410 5.392099 5.544179 25 C 6.396816 1.322826 1.352472 11.742125 4.116344 26 C 3.741541 7.872282 9.663239 4.830548 6.828227 27 C 2.828038 6.526517 8.607471 4.831674 5.610361 28 C 4.875571 8.735138 10.594076 3.509015 7.928364 29 C 4.212726 7.539440 9.636859 3.509857 6.902643 30 C 5.068657 8.590322 10.586149 2.591064 7.965389 31 C 6.463134 9.723946 11.726073 1.162565 9.283272 32 H 3.327852 4.960026 6.081281 10.933324 2.142473 33 H 2.963550 2.729713 4.163201 9.454118 2.159293 34 H 4.058847 3.300632 3.916767 11.109294 2.193479 35 H 2.788122 5.285242 7.158650 9.303916 2.827150 36 H 4.057269 5.498995 6.957695 11.052913 2.764281 37 H 3.253078 6.381035 7.968076 10.129835 3.498754 38 H 3.782604 1.922948 4.052169 9.714903 1.932041 39 H 5.264603 3.544454 4.943677 11.507194 2.708017 40 H 7.579328 6.049206 5.749360 15.054184 4.727130 41 H 7.569099 5.295114 5.825794 13.971493 4.711786 42 H 6.403036 3.226026 2.152159 12.889653 4.002482 43 H 3.357720 7.319626 8.675944 7.741088 5.824844 44 H 7.100262 2.102367 2.149252 11.905183 4.950401 45 H 4.105071 8.272024 9.904637 5.631901 7.116547 46 H 2.446780 5.796922 7.957685 5.651583 4.833266 47 H 5.842282 9.677992 11.460585 3.491130 8.905629 48 H 4.842187 7.688907 9.846703 3.492781 7.233080 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904351 3.870115 2.485575 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486173 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742192 4.801620 2.440974 4.680281 6.167011 21 C 4.894825 2.531137 3.606645 6.109614 5.429633 22 C 3.911152 4.572704 6.187376 4.755304 2.436552 23 C 5.068814 5.083768 2.796136 5.176068 6.524921 24 C 4.937105 5.568918 7.040525 5.325687 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166604 6.699143 8.332877 6.603242 4.727326 27 C 5.217128 5.830187 7.057437 5.365861 4.119317 28 C 7.357798 7.829666 9.436959 7.676780 5.974430 29 C 6.579118 7.097671 8.327160 6.637404 5.504343 30 C 7.539898 8.008555 9.439471 7.696285 6.304057 31 C 8.914087 9.331447 10.738668 9.001615 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830703 4.230452 3.120609 35 H 2.164542 4.181930 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718562 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758319 3.870534 2.129939 3.639794 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464294 41 H 5.626458 5.709688 3.426319 5.387839 7.025087 42 H 5.084484 2.870896 3.915533 6.385465 5.613512 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481075 4.457462 5.009888 7.274362 6.979283 45 H 6.353312 6.867848 8.598602 6.913318 4.857714 46 H 4.563710 5.238366 6.214076 4.601219 3.711201 47 H 8.297505 8.728316 10.419848 8.653567 6.871320 48 H 7.042616 7.535592 8.578715 6.964291 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286965 6.822388 4.495997 4.968146 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913192 7.792712 1.469597 9.263347 9.160906 25 C 4.872965 4.317714 7.249483 5.538849 5.043200 26 C 9.123300 9.148828 2.509596 10.488298 10.514156 27 C 8.115600 7.575796 2.480455 9.415110 8.945830 28 C 10.319258 10.143261 3.778283 11.676397 11.521167 29 C 9.436336 8.743968 3.759877 10.718595 10.103327 30 C 10.464986 9.967252 4.270427 11.786439 11.340183 31 C 11.810367 11.184778 5.698906 13.117174 12.547712 32 H 2.737015 3.852672 4.305993 3.966692 4.819044 33 H 4.135343 4.487780 3.623220 5.466239 5.743389 34 H 2.891722 4.125676 4.780399 4.168580 5.119714 35 H 4.551928 3.838218 4.086937 5.570426 4.988465 36 H 3.353742 2.998931 5.341285 4.134717 3.840107 37 H 4.532376 4.627627 4.294391 5.493420 5.571663 38 H 4.015976 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148514 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780927 7.095495 4.354109 5.341674 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759227 4.866044 7.954521 6.319974 5.496433 45 H 9.244679 9.539164 2.743429 10.612914 10.879282 46 H 7.354770 6.618013 2.667358 8.608595 7.975696 47 H 11.249570 11.172441 4.654133 12.615848 12.549388 48 H 9.777729 8.828068 4.627650 11.004652 10.153462 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037196 8.844632 0.000000 24 C 7.818878 2.537353 9.797082 0.000000 25 C 2.088739 7.657311 5.589388 7.946449 0.000000 26 C 8.862952 3.025482 11.097319 1.402697 9.064230 27 C 7.984687 3.773954 9.757047 1.402233 7.758652 28 C 9.902630 4.408293 12.201456 2.424119 9.891026 29 C 9.122047 4.955586 10.990918 2.424830 8.704954 30 C 10.024495 5.215434 12.158398 2.801036 9.731447 31 C 11.251997 6.620270 13.428516 4.229534 10.809429 32 H 4.930825 4.211479 4.838607 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650515 3.870170 34 H 2.644789 4.594471 5.109624 6.045817 4.134127 35 H 6.391992 4.863344 5.725940 4.887791 6.513150 36 H 6.129251 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636316 5.930453 5.351455 7.578926 38 H 3.677035 5.657199 5.118488 5.617437 3.140621 39 H 4.676561 7.271159 3.372597 7.414520 4.264839 40 H 5.005812 8.508709 2.162030 9.979218 6.286148 41 H 5.754876 9.427749 2.144408 9.833104 5.510597 42 H 1.081211 6.934987 5.133604 8.207321 3.148501 43 H 7.603480 1.080668 9.816031 2.946978 8.462061 44 H 3.134424 8.477096 6.176309 8.510966 1.081432 45 H 9.013459 2.728763 11.340495 2.164408 9.441416 46 H 7.380007 4.038002 8.852413 2.146097 7.047815 47 H 10.755489 5.068600 13.191473 3.407417 10.804140 48 H 9.450306 5.897567 11.144756 3.408387 8.807479 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072446 7.516551 8.388427 33 H 5.725520 4.966982 6.828989 6.204679 7.040113 34 H 7.068897 6.511085 8.290274 7.818757 8.626461 35 H 6.226418 4.672830 7.165449 5.859223 7.012554 36 H 7.684404 6.353351 8.742042 7.592879 8.706708 37 H 6.512758 5.538057 7.608113 6.788545 7.732874 38 H 6.938078 5.278510 7.794415 6.355111 7.544670 39 H 8.800232 7.018367 9.686724 8.094071 9.376970 40 H 11.145379 10.239275 12.382389 11.570183 12.582161 41 H 11.211814 9.487218 12.145809 10.566714 11.856794 42 H 9.183094 8.533701 10.303098 9.726953 10.555361 43 H 2.918083 4.319906 4.253429 5.319743 5.296387 44 H 9.627900 8.173460 10.343174 8.998736 10.058154 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357892 3.258344 0.000000 34 H 9.988493 2.601623 1.779663 0.000000 35 H 8.253814 3.058795 4.256966 4.739253 0.000000 36 H 9.985148 2.498109 4.714013 4.523972 1.776346 37 H 9.041034 2.475312 4.855035 4.871367 1.774353 38 H 8.712693 4.031751 2.592359 3.460472 3.481580 39 H 10.525762 4.311677 4.524648 4.584617 3.532028 40 H 13.939634 4.492692 6.144238 4.648625 6.441873 41 H 13.001248 5.798418 6.596812 6.120342 5.549362 42 H 11.829092 4.890920 3.587056 2.544329 6.824867 43 H 6.630528 5.144576 4.654978 5.374499 5.920460 44 H 11.039488 6.955054 4.764170 5.186305 7.108650 45 H 4.580028 6.837089 5.912224 7.075698 6.696513 46 H 4.596277 5.570196 4.496217 6.015850 3.807050 47 H 2.674027 8.950326 7.709048 9.123501 8.187713 48 H 2.674470 8.045958 6.706666 8.351594 6.071866 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814775 0.000000 39 H 3.154009 4.697137 2.411792 0.000000 40 H 4.939455 6.139850 6.048507 4.950083 0.000000 41 H 4.509787 6.277785 4.766567 2.499770 4.298833 42 H 6.393124 7.164719 4.507246 5.345637 4.643434 43 H 6.815850 5.598359 6.650639 8.331593 9.348624 44 H 7.243033 8.325246 3.664404 4.647507 7.102015 45 H 7.999387 6.733024 7.454301 9.302720 11.181027 46 H 5.516844 4.917010 4.383091 6.004438 9.485085 47 H 9.730296 8.526100 8.819272 10.742556 13.283892 48 H 7.835132 7.195743 6.452892 8.072273 11.914035 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472934 7.598096 0.000000 44 H 5.773460 4.165658 9.284027 0.000000 45 H 11.648917 9.211032 2.254676 10.087570 0.000000 46 H 8.470171 7.992494 4.791076 7.437633 4.296215 47 H 13.195935 11.108669 4.702317 11.263262 2.453246 48 H 10.512147 10.144074 6.341849 8.983150 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497148231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3159 612. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2255 2126. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000735 -0.000002862 -0.000001888 2 9 0.000000452 -0.000002117 -0.000000375 3 9 -0.000000338 0.000001385 0.000000421 4 8 -0.000000307 0.000001496 0.000000713 5 7 0.000000272 -0.000000994 0.000002832 6 7 -0.000000025 -0.000000197 -0.000001414 7 7 -0.000000313 0.000000362 0.000003747 8 7 0.000000047 -0.000000880 0.000005134 9 7 -0.000000448 0.000002157 -0.000000748 10 6 -0.000000143 0.000000102 0.000000109 11 6 0.000000080 -0.000000325 -0.000001522 12 6 0.000000179 -0.000001280 0.000001389 13 6 -0.000000133 0.000000385 0.000000376 14 6 -0.000000137 0.000001072 -0.000002559 15 6 0.000000313 -0.000001075 -0.000001773 16 6 0.000000344 -0.000000621 -0.000000126 17 6 -0.000000366 0.000001869 0.000000665 18 6 0.000000305 -0.000001128 -0.000001517 19 6 0.000000032 -0.000000421 0.000000071 20 6 -0.000000313 0.000002282 0.000000623 21 6 0.000000203 -0.000001696 0.000003807 22 6 0.000000523 -0.000002748 -0.000001985 23 6 -0.000000328 0.000001052 0.000000380 24 6 0.000000049 -0.000000468 -0.000001442 25 6 -0.000000136 0.000000245 0.000004891 26 6 0.000000350 -0.000001276 -0.000001722 27 6 -0.000000154 0.000001053 -0.000000982 28 6 0.000000221 -0.000000559 -0.000001684 29 6 -0.000000243 0.000001750 -0.000000835 30 6 -0.000000194 0.000000875 -0.000000998 31 6 -0.000000259 0.000001616 -0.000000987 32 1 0.000000263 -0.000001255 -0.000001831 33 1 0.000000238 -0.000001378 0.000001348 34 1 0.000000442 -0.000002311 0.000001006 35 1 -0.000000315 0.000001901 -0.000002275 36 1 -0.000000214 0.000001468 -0.000002552 37 1 -0.000000004 0.000000649 -0.000003788 38 1 -0.000000288 0.000001389 0.000001703 39 1 -0.000000628 0.000002751 0.000000841 40 1 0.000000241 -0.000001299 -0.000000175 41 1 -0.000000703 0.000003375 0.000000949 42 1 0.000000447 -0.000002823 0.000003549 43 1 0.000000742 -0.000003576 -0.000002129 44 1 -0.000000407 0.000001168 0.000005868 45 1 0.000000563 -0.000002473 -0.000002094 46 1 -0.000000356 0.000001701 -0.000000772 47 1 0.000000273 -0.000001266 -0.000001817 48 1 -0.000000563 0.000002926 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005868 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000036 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -4.91D-11 DEPred=-1.97D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.53980045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 -0.00000 0.00000 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1.09876 -0.00000 0.00000 0.00000 0.00000 1.09876 D12 -3.12427 0.00000 0.00000 0.00000 0.00000 -3.12427 D13 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 D14 -2.08959 -0.00000 0.00000 -0.00000 -0.00000 -2.08959 D15 -0.02944 -0.00000 0.00000 -0.00000 -0.00000 -0.02944 D16 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00569 D17 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D18 -3.10441 -0.00000 0.00000 0.00000 0.00000 -3.10441 D19 0.04457 0.00000 0.00000 0.00000 0.00000 0.04457 D20 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D21 -3.12261 -0.00000 0.00000 -0.00000 -0.00000 -3.12261 D22 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D23 -3.13490 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D26 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D27 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13843 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0.00000 0.00000 0.00000 1.13994 D48 -3.09302 0.00000 0.00000 0.00000 0.00000 -3.09302 D49 0.05329 0.00000 0.00000 0.00000 0.00000 0.05329 D50 1.12966 -0.00000 0.00000 0.00000 0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 0.00000 0.00000 -2.00721 D52 -0.98315 0.00000 0.00000 0.00000 0.00000 -0.98315 D53 2.16317 0.00000 0.00000 0.00000 0.00000 2.16317 D54 1.12620 -0.00000 0.00000 -0.00000 -0.00000 1.12620 D55 -0.97610 -0.00000 0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 -0.00000 0.00000 -0.00000 -0.00000 -3.06537 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02295 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 -0.00000 -0.00000 1.06339 D62 -1.02588 -0.00000 0.00000 -0.00000 -0.00000 -1.02588 D63 1.92459 -0.00000 0.00000 -0.00001 -0.00001 1.92458 D64 -1.24467 -0.00000 0.00000 -0.00000 -0.00000 -1.24467 D65 -2.17972 -0.00000 0.00000 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3.13250 D84 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13672 0.00000 0.00000 -0.00001 -0.00001 -3.13673 D87 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D88 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D89 -3.05756 -0.00000 0.00000 -0.00006 -0.00006 -3.05762 D90 0.08451 -0.00000 0.00000 -0.00006 -0.00006 0.08445 D91 0.08756 -0.00000 0.00000 -0.00006 -0.00006 0.08751 D92 -3.05355 -0.00000 0.00000 -0.00006 -0.00006 -3.05361 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13732 0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13139 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.640847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702341 2.570461 2 9 0 -3.564997 -1.114188 1.737618 3 9 0 -6.999096 -1.095556 -1.435156 4 8 0 -0.862145 0.280426 -1.255491 5 7 0 -2.126954 2.034441 0.725098 6 7 0 1.548481 -1.023540 0.234878 7 7 0 -1.823598 2.734440 -0.388011 8 7 0 -3.505513 3.733548 0.729358 9 7 0 8.645262 0.941847 -1.674434 10 6 0 -1.552606 -0.212113 -0.136554 11 6 0 -0.885703 -1.564377 0.263631 12 6 0 -1.427514 0.802193 1.023181 13 6 0 -3.028601 -0.454406 -0.474306 14 6 0 -0.803189 -2.516034 -0.931008 15 6 0 0.477802 -1.384748 0.873801 16 6 0 -3.962325 -0.889776 0.466343 17 6 0 -3.505768 -0.248680 -1.770254 18 6 0 2.649116 -0.969159 1.059421 19 6 0 -5.297603 -1.112387 0.175615 20 6 0 -4.837412 -0.458834 -2.113372 21 6 0 -3.131520 2.640528 1.374661 22 6 0 2.401407 -1.305541 2.367203 23 6 0 -5.712467 -0.887608 -1.128203 24 6 0 3.944254 -0.567406 0.492918 25 6 0 -2.680147 3.741455 -0.342037 26 6 0 5.121800 -0.587429 1.254854 27 6 0 4.012611 -0.151127 -0.844354 28 6 0 6.331128 -0.200115 0.703357 29 6 0 5.217120 0.237834 -1.407398 30 6 0 6.385653 0.216256 -0.634578 31 6 0 7.631344 0.616194 -1.208088 32 1 0 -1.529123 -2.009815 1.028738 33 1 0 -0.369372 1.031718 1.173174 34 1 0 -1.842812 0.403426 1.948691 35 1 0 -0.146161 -2.103327 -1.697963 36 1 0 -1.793756 -2.677169 -1.363991 37 1 0 -0.405019 -3.482861 -0.612511 38 1 0 -1.058668 1.234942 -1.317587 39 1 0 -2.798056 0.078666 -2.523531 40 1 0 -5.985816 -1.448936 0.941716 41 1 0 -5.195621 -0.296130 -3.123576 42 1 0 -3.545612 2.261279 2.298628 43 1 0 3.084229 -1.338183 3.204181 44 1 0 -2.700305 4.504354 -1.108245 45 1 0 5.100791 -0.913873 2.289317 46 1 0 3.102752 -0.136601 -1.433741 47 1 0 7.236240 -0.220184 1.300853 48 1 0 5.259480 0.559713 -2.442535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600762 4.267208 6.291881 0.000000 5 N 5.063940 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330488 8.709493 3.119719 4.806286 7 N 5.921060 4.728923 6.523125 2.774725 1.349457 8 N 7.144548 4.951836 6.341174 4.780280 2.188015 9 N 9.346243 12.843668 15.778282 9.539590 11.090182 10 C 3.853424 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834728 12 C 3.661503 2.958339 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906182 14 C 3.915807 4.088315 6.376613 2.815840 5.020145 15 C 1.747397 4.142898 7.830639 3.016976 4.300896 16 C 5.223968 1.350692 3.588875 3.734327 3.462165 17 C 6.250050 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966287 4.387395 5.651922 19 C 6.530854 2.332763 2.343063 4.864286 4.500831 20 C 7.395901 4.108364 2.353352 4.133426 4.649722 21 C 5.945887 3.797043 6.067251 4.199744 1.341055 22 C 1.710911 6.002581 10.142558 5.127376 5.861573 23 C 7.490145 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631324 11.124447 5.184325 6.609318 25 C 7.062630 5.355857 6.576086 4.014754 2.087750 26 C 4.699994 8.716133 12.426200 6.546954 7.726530 27 C 4.971361 8.063139 11.067912 4.911061 6.703293 28 C 6.074221 9.991922 13.530333 7.470688 8.748306 29 C 6.288587 9.425745 12.288801 6.081312 7.855619 30 C 6.761533 10.315660 13.472687 7.274630 8.810164 31 C 8.186047 11.705958 14.731986 8.500256 10.048532 32 H 2.768401 2.334404 6.068546 3.302691 4.099463 33 H 3.267965 3.890441 7.435181 2.589533 2.072515 34 H 3.397274 2.305130 6.347018 3.353151 2.058671 35 H 4.379798 4.946722 6.931622 2.527982 5.188052 36 H 4.785278 3.898741 5.440783 3.102747 5.164744 37 H 3.825534 4.595560 7.061007 3.845090 5.932526 38 H 5.197538 4.597215 6.382298 0.976513 2.439876 39 H 6.458067 4.490934 4.495786 2.323011 3.850847 40 H 6.934184 2.570191 2.607899 5.836987 5.203043 41 H 8.351359 5.192241 2.596606 4.754069 5.446152 42 H 5.850903 3.421825 6.093934 4.874068 2.130738 43 H 2.446361 6.812722 11.102061 6.171097 6.684076 44 H 7.997362 6.357252 7.067211 4.608913 3.128953 45 H 4.430976 8.685642 12.661436 7.039078 7.961132 46 H 4.901272 7.447957 10.147262 3.990751 6.060019 47 H 6.773857 10.846969 14.522286 8.507018 9.648016 48 H 7.112383 9.906918 12.410777 6.241904 8.171176 6 7 8 9 10 6 N 0.000000 7 N 5.087369 0.000000 8 N 6.958251 2.252903 0.000000 9 N 7.607398 10.698846 12.696974 0.000000 10 C 3.226936 2.969654 4.486858 10.377533 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579284 2.425268 3.605171 10.428684 1.545785 13 C 4.666534 3.410017 4.383516 11.818160 1.533410 14 C 3.019467 5.376203 7.008327 10.088748 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517287 4.294068 4.653277 12.918553 2.574773 17 C 5.492394 3.693143 4.701723 12.209589 2.546597 18 C 1.376308 5.984720 7.752668 6.861463 4.433727 19 C 6.846918 5.213873 5.196278 14.214290 3.864318 20 C 6.827357 4.717727 5.237474 13.562340 3.841697 21 C 6.052018 2.196928 1.323246 12.283123 3.593648 22 C 2.313833 6.462455 7.935154 7.769897 4.806101 23 C 7.389035 5.365670 5.447592 14.484117 4.329446 24 C 2.452421 6.704203 8.605414 5.392099 5.544180 25 C 6.396820 1.322826 1.352472 11.742145 4.116342 26 C 3.741544 7.872253 9.663204 4.830548 6.828218 27 C 2.828035 6.526567 8.607524 4.831675 5.610378 28 C 4.875573 8.735116 10.594050 3.509015 7.928357 29 C 4.212724 7.539489 9.636912 3.509857 6.902658 30 C 5.068657 8.590335 10.586163 2.591064 7.965393 31 C 6.463134 9.723961 11.726090 1.162565 9.283276 32 H 3.327852 4.960025 6.081280 10.933323 2.142472 33 H 2.963553 2.729713 4.163201 9.454130 2.159293 34 H 4.058849 3.300632 3.916767 11.109303 2.193480 35 H 2.788122 5.285240 7.158648 9.303910 2.827150 36 H 4.057268 5.498995 6.957695 11.052907 2.764282 37 H 3.253073 6.381034 7.968076 10.129822 3.498754 38 H 3.782607 1.922947 4.052169 9.714911 1.932041 39 H 5.264605 3.544453 4.943677 11.507197 2.708018 40 H 7.579328 6.049204 5.749360 15.054186 4.727129 41 H 7.569099 5.295113 5.825794 13.971494 4.711786 42 H 6.403038 3.226026 2.152160 12.889668 4.002481 43 H 3.357720 7.319622 8.675939 7.741092 5.824841 44 H 7.100266 2.102367 2.149252 11.905205 4.950400 45 H 4.105077 8.271967 9.904568 5.631899 7.116530 46 H 2.446774 5.797012 7.957778 5.651584 4.833296 47 H 5.842284 9.677950 11.460535 3.491130 8.905617 48 H 4.842183 7.688985 9.846788 3.492782 7.233102 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671854 4.444987 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572699 6.187374 4.755305 2.436552 23 C 5.068813 5.083768 2.796137 5.176067 6.524921 24 C 4.937106 5.568920 7.040526 5.325686 3.581817 25 C 5.633712 3.474503 4.212382 6.559423 6.142382 26 C 6.166607 6.699121 8.332870 6.603257 4.727329 27 C 5.217125 5.830220 7.057449 5.365838 4.119315 28 C 7.357800 7.829651 9.436953 7.676790 5.974432 29 C 6.579115 7.097702 8.327171 6.637383 5.504342 30 C 7.539898 8.008562 9.439474 7.696280 6.304057 31 C 8.914087 9.331456 10.738671 9.001609 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761835 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758319 3.870535 2.129939 3.639793 4.941122 40 H 5.146287 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025086 42 H 5.084483 2.870895 3.915534 6.385464 5.613511 43 H 4.945539 5.449201 7.188812 5.796476 3.496613 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353320 6.867805 8.598589 6.913349 4.857720 46 H 4.563704 5.238426 6.214097 4.601175 3.711197 47 H 8.297508 8.728287 10.419837 8.653586 6.871323 48 H 7.042611 7.535640 8.578732 6.964258 6.135426 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286966 6.822388 4.495998 4.968147 22 C 6.654563 7.289048 1.372883 8.007193 8.555289 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913193 7.792712 1.469597 9.263348 9.160906 25 C 4.872963 4.317712 7.249483 5.538847 5.043199 26 C 9.123293 9.148822 2.509597 10.488293 10.514151 27 C 8.115610 7.575806 2.480454 9.415118 8.945837 28 C 10.319252 10.143255 3.778283 11.676393 11.521162 29 C 9.436345 8.743977 3.759877 10.718602 10.103334 30 C 10.464988 9.967254 4.270428 11.786441 11.340184 31 C 11.810369 11.184780 5.698907 13.117176 12.547713 32 H 2.737014 3.852671 4.305994 3.966691 4.819043 33 H 4.135343 4.487780 3.623219 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551926 3.838216 4.086939 5.570424 4.988463 36 H 3.353742 2.998932 5.341286 4.134716 3.840107 37 H 4.532376 4.627628 4.294390 5.493421 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780929 7.095493 4.354110 5.341676 43 H 7.573027 8.328270 2.219346 8.915061 9.581337 44 H 5.759224 4.866042 7.954522 6.319971 5.496430 45 H 9.244668 9.539154 2.743431 10.612905 10.879274 46 H 7.354787 6.618032 2.667357 8.608609 7.975709 47 H 11.249561 11.172432 4.654134 12.615840 12.549381 48 H 9.777744 8.828082 4.627650 11.004664 10.153473 21 22 23 24 25 21 C 0.000000 22 C 6.868034 0.000000 23 C 5.037197 8.844630 0.000000 24 C 7.818881 2.537354 9.797082 0.000000 25 C 2.088739 7.657307 5.589387 7.946453 0.000000 26 C 8.862920 3.025482 11.097315 1.402698 9.064197 27 C 7.984734 3.773956 9.757054 1.402233 7.758706 28 C 9.902606 4.408294 12.201452 2.424119 9.891000 29 C 9.122093 4.955589 10.990925 2.424830 8.705008 30 C 10.024507 5.215436 12.158400 2.801036 9.731461 31 C 11.252012 6.620273 13.428517 4.229535 10.809447 32 H 4.930824 4.211479 4.838606 5.685552 6.023370 33 H 3.202863 3.816504 6.126076 4.650518 3.870171 34 H 2.644789 4.594466 5.109626 6.045818 4.134127 35 H 6.391991 4.863347 5.725938 4.887791 6.513148 36 H 6.129252 5.779496 4.314443 6.389364 6.559636 37 H 6.991320 4.636318 5.930454 5.351450 7.578925 38 H 3.677036 5.657195 5.118489 5.617439 3.140621 39 H 4.676562 7.271158 3.372597 7.414521 4.264838 40 H 5.005812 8.508707 2.162030 9.979219 6.286146 41 H 5.754877 9.427747 2.144408 9.833105 5.510596 42 H 1.081211 6.934980 5.133606 8.207323 3.148502 43 H 7.603475 1.080668 9.816029 2.946979 8.462057 44 H 3.134424 8.477092 6.176307 8.510972 1.081432 45 H 9.013396 2.728762 11.340488 2.164409 9.441350 46 H 7.380089 4.038004 8.852426 2.146097 7.047911 47 H 10.755444 5.068601 13.191466 3.407417 10.804091 48 H 9.450379 5.897570 11.144766 3.408387 8.807567 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805078 6.137916 8.072449 7.516547 8.388426 33 H 5.725493 4.967023 6.828970 6.204716 7.040122 34 H 7.068876 6.511114 8.290259 7.818784 8.626468 35 H 6.226434 4.672806 7.165460 5.859202 7.012549 36 H 7.684418 6.353331 8.742052 7.592860 8.706704 37 H 6.512780 5.538019 7.608127 6.788509 7.732864 38 H 6.938059 5.278542 7.794401 6.355140 7.544676 39 H 8.800227 7.018378 9.686719 8.094080 9.376972 40 H 11.145374 10.239282 12.382385 11.570190 12.582163 41 H 11.211810 9.487224 12.145805 10.566720 11.856795 42 H 9.183062 8.533744 10.303074 9.726995 10.555371 43 H 2.918082 4.319911 4.253430 5.319748 5.296391 44 H 9.627866 8.173517 10.343148 8.998794 10.058170 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084726 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357902 3.258344 0.000000 34 H 9.988501 2.601623 1.779663 0.000000 35 H 8.253808 3.058795 4.256966 4.739253 0.000000 36 H 9.985142 2.498108 4.714013 4.523973 1.776346 37 H 9.041022 2.475312 4.855034 4.871368 1.774353 38 H 8.712700 4.031751 2.592358 3.460473 3.481579 39 H 10.525764 4.311677 4.524648 4.584619 3.532026 40 H 13.939636 4.492691 6.144238 4.648626 6.441871 41 H 13.001249 5.798417 6.596812 6.120344 5.549359 42 H 11.829105 4.890919 3.587056 2.544328 6.824866 43 H 6.630533 5.144575 4.654974 5.374494 5.920463 44 H 11.039508 6.955053 4.764171 5.186305 7.108647 45 H 4.580027 6.837098 5.912172 7.075657 6.696544 46 H 4.596277 5.570188 4.496289 6.015902 3.807001 47 H 2.674027 8.950330 7.709014 9.123473 8.187733 48 H 2.674470 8.045952 6.706721 8.351637 6.071830 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814774 0.000000 39 H 3.154010 4.697137 2.411793 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298834 42 H 6.393125 7.164719 4.507247 5.345638 4.643436 43 H 6.815851 5.598359 6.650636 8.331592 9.348622 44 H 7.243032 8.325244 3.664403 4.647505 7.102013 45 H 7.999416 6.733071 7.454267 9.302711 11.181018 46 H 5.516806 4.916943 4.383154 6.004458 9.485098 47 H 9.730314 8.526128 8.819247 10.742547 13.283884 48 H 7.835101 7.195689 6.452940 8.072289 11.914046 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472932 7.598089 0.000000 44 H 5.773458 4.165658 9.284023 0.000000 45 H 11.648911 9.210970 2.254670 10.087502 0.000000 46 H 8.470183 7.992569 4.791081 7.437734 4.296216 47 H 13.195928 11.108625 4.702316 11.263211 2.453245 48 H 10.512156 10.144141 6.341855 8.983245 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496737735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3030 2459. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2813 2587. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000568 -0.000002982 -0.000002116 2 9 0.000000417 -0.000002125 -0.000000369 3 9 -0.000000261 0.000001392 0.000000448 4 8 -0.000000299 0.000001302 0.000000545 5 7 0.000000005 -0.000000867 0.000002937 6 7 0.000000167 -0.000000288 -0.000001399 7 7 -0.000000103 0.000000324 0.000003607 8 7 0.000000040 -0.000000981 0.000005154 9 7 -0.000000369 0.000002188 -0.000000821 10 6 0.000000074 0.000000063 0.000000314 11 6 0.000000145 -0.000000371 -0.000001440 12 6 0.000000220 -0.000001173 0.000001300 13 6 -0.000000054 0.000000442 0.000000200 14 6 -0.000000123 0.000000963 -0.000002603 15 6 0.000000174 -0.000000960 -0.000001482 16 6 -0.000000015 -0.000000739 0.000000072 17 6 -0.000000421 0.000001895 0.000000562 18 6 0.000000284 -0.000001130 -0.000001670 19 6 0.000000110 -0.000000372 -0.000000013 20 6 -0.000000577 0.000002197 0.000000718 21 6 0.000000286 -0.000001730 0.000003820 22 6 0.000000634 -0.000002602 -0.000001931 23 6 -0.000000133 0.000001100 0.000000399 24 6 0.000000174 -0.000000455 -0.000001466 25 6 -0.000000246 0.000000286 0.000005063 26 6 0.000000251 -0.000001310 -0.000001770 27 6 -0.000000196 0.000001083 -0.000000946 28 6 0.000000132 -0.000000689 -0.000001443 29 6 -0.000000443 0.000001763 -0.000000816 30 6 -0.000000134 0.000000926 -0.000001167 31 6 -0.000000286 0.000001599 -0.000000909 32 1 0.000000333 -0.000001242 -0.000001872 33 1 0.000000214 -0.000001380 0.000001371 34 1 0.000000428 -0.000002305 0.000000953 35 1 -0.000000311 0.000001921 -0.000002276 36 1 -0.000000229 0.000001480 -0.000002554 37 1 -0.000000038 0.000000670 -0.000003792 38 1 -0.000000374 0.000001494 0.000001777 39 1 -0.000000531 0.000002779 0.000000816 40 1 0.000000283 -0.000001288 -0.000000207 41 1 -0.000000690 0.000003377 0.000000938 42 1 0.000000444 -0.000002732 0.000003473 43 1 0.000000798 -0.000003590 -0.000002125 44 1 -0.000000389 0.000001152 0.000005847 45 1 0.000000555 -0.000002482 -0.000002111 46 1 -0.000000283 0.000001730 -0.000000755 47 1 0.000000334 -0.000001285 -0.000001790 48 1 -0.000000568 0.000002953 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005847 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000032 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 2.41D-11 DEPred=-8.64D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.89222947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 -0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 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0.00000 2.10715 A59 2.25386 -0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 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-0.00253 D121 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.771098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702355 2.570466 2 9 0 -3.564995 -1.114167 1.737630 3 9 0 -6.999102 -1.095556 -1.435135 4 8 0 -0.862146 0.280400 -1.255504 5 7 0 -2.126940 2.034444 0.725069 6 7 0 1.548477 -1.023543 0.234884 7 7 0 -1.823583 2.734429 -0.388049 8 7 0 -3.505487 3.733562 0.729316 9 7 0 8.645246 0.941898 -1.674417 10 6 0 -1.552604 -0.212123 -0.136558 11 6 0 -0.885706 -1.564385 0.263642 12 6 0 -1.427505 0.802197 1.023164 13 6 0 -3.028602 -0.454413 -0.474303 14 6 0 -0.803195 -2.516055 -0.930988 15 6 0 0.477799 -1.384754 0.873809 16 6 0 -3.962325 -0.889768 0.466354 17 6 0 -3.505771 -0.248702 -1.770252 18 6 0 2.649113 -0.969167 1.059425 19 6 0 -5.297605 -1.112376 0.175632 20 6 0 -4.837417 -0.458853 -2.113365 21 6 0 -3.131499 2.640547 1.374629 22 6 0 2.401409 -1.305553 2.367207 23 6 0 -5.712471 -0.887610 -1.128188 24 6 0 3.944250 -0.567406 0.492922 25 6 0 -2.680125 3.741450 -0.342083 26 6 0 5.121811 -0.587518 1.254831 27 6 0 4.012587 -0.151028 -0.844319 28 6 0 6.331137 -0.200191 0.703338 29 6 0 5.217093 0.237947 -1.407360 30 6 0 6.385643 0.216282 -0.634567 31 6 0 7.631331 0.616233 -1.208074 32 1 0 -1.529127 -2.009812 1.028753 33 1 0 -0.369362 1.031718 1.173153 34 1 0 -1.842803 0.403442 1.948680 35 1 0 -0.146164 -2.103359 -1.697946 36 1 0 -1.793764 -2.677189 -1.363970 37 1 0 -0.405032 -3.482881 -0.612479 38 1 0 -1.058664 1.234916 -1.317610 39 1 0 -2.798059 0.078633 -2.523535 40 1 0 -5.985818 -1.448912 0.941738 41 1 0 -5.195628 -0.296160 -3.123570 42 1 0 -3.545590 2.261312 2.298603 43 1 0 3.084232 -1.338191 3.204184 44 1 0 -2.700281 4.504340 -1.108300 45 1 0 5.100817 -0.914049 2.289267 46 1 0 3.102716 -0.136435 -1.433685 47 1 0 7.236262 -0.220330 1.300811 48 1 0 5.259438 0.559905 -2.442473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600773 4.267208 6.291880 0.000000 5 N 5.063959 3.606527 6.180724 2.932413 0.000000 6 N 2.560063 5.330484 8.709492 3.119716 4.806273 7 N 5.921079 4.728924 6.523125 2.774725 1.349457 8 N 7.144568 4.951839 6.341181 4.780281 2.188015 9 N 9.346241 12.843655 15.778279 9.539579 11.090138 10 C 3.853433 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661521 2.958340 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417386 2.906183 14 C 3.915799 4.088319 6.376616 2.815838 5.020146 15 C 1.747397 4.142897 7.830639 3.016979 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462166 17 C 6.250055 3.613555 3.610100 2.744753 3.652473 18 C 2.535535 6.252690 9.966286 4.387397 5.651916 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945906 3.797046 6.067256 4.199745 1.341055 22 C 1.710911 6.002581 10.142559 5.127384 5.861582 23 C 7.490147 3.588300 1.338984 4.990602 4.982871 24 C 3.976184 7.631317 11.124445 5.184323 6.609301 25 C 7.062650 5.355859 6.576090 4.014755 2.087749 26 C 4.699993 8.716138 12.426204 6.546969 7.726559 27 C 4.971360 8.063117 11.067903 4.911031 6.703212 28 C 6.074220 9.991924 13.530336 7.470699 8.748321 29 C 6.288586 9.425723 12.288792 6.081283 7.855538 30 C 6.761531 10.315649 13.472684 7.274621 8.810130 31 C 8.186045 11.705946 14.731983 8.500245 10.048492 32 H 2.768400 2.334405 6.068544 3.302691 4.099465 33 H 3.267985 3.890441 7.435181 2.589535 2.072515 34 H 3.397291 2.305130 6.347016 3.353151 2.058671 35 H 4.379789 4.946726 6.931630 2.527982 5.188053 36 H 4.785272 3.898747 5.440788 3.102742 5.164744 37 H 3.825520 4.595562 7.061008 3.845089 5.932527 38 H 5.197552 4.597214 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323010 3.850847 40 H 6.934186 2.570191 2.607898 5.836986 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446153 42 H 5.850921 3.421830 6.093940 4.874070 2.130738 43 H 2.446363 6.812723 11.102062 6.171106 6.684085 44 H 7.997382 6.357253 7.067214 4.608914 3.128953 45 H 4.430974 8.685658 12.661443 7.039107 7.961205 46 H 4.901271 7.447924 10.147247 3.990692 6.059887 47 H 6.773856 10.846977 14.522293 8.507037 9.648059 48 H 7.112381 9.906887 12.410765 6.241859 8.171057 6 7 8 9 10 6 N 0.000000 7 N 5.087356 0.000000 8 N 6.958237 2.252903 0.000000 9 N 7.607399 10.698799 12.696914 0.000000 10 C 3.226930 2.969654 4.486860 10.377520 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579271 2.425268 3.605171 10.428652 1.545785 13 C 4.666531 3.410018 4.383520 11.818150 1.533410 14 C 3.019472 5.376203 7.008330 10.088765 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294069 4.653282 12.918543 2.574774 17 C 5.492393 3.693143 4.701729 12.209583 2.546597 18 C 1.376308 5.984715 7.752660 6.861462 4.433725 19 C 6.846915 5.213873 5.196284 14.214282 3.864318 20 C 6.827356 4.717728 5.237481 13.562337 3.841697 21 C 6.052004 2.196928 1.323246 12.283070 3.593650 22 C 2.313833 6.462465 7.935161 7.769894 4.806105 23 C 7.389033 5.365670 5.447598 14.484112 4.329446 24 C 2.452421 6.704187 8.605393 5.392098 5.544174 25 C 6.396807 1.322826 1.352472 11.742088 4.116344 26 C 3.741540 7.872286 9.663238 4.830548 6.828228 27 C 2.828038 6.526479 8.607427 4.831674 5.610348 28 C 4.875571 8.735135 10.594067 3.509015 7.928363 29 C 4.212727 7.539399 9.636810 3.509857 6.902630 30 C 5.068657 8.590299 10.586117 2.591064 7.965382 31 C 6.463134 9.723918 11.726036 1.162565 9.283263 32 H 3.327853 4.960026 6.081283 10.933325 2.142472 33 H 2.963537 2.729714 4.163200 9.454093 2.159293 34 H 4.058838 3.300632 3.916767 11.109273 2.193479 35 H 2.788125 5.285240 7.158652 9.303926 2.827151 36 H 4.057272 5.498992 6.957698 11.052922 2.764281 37 H 3.253085 6.381034 7.968078 10.129852 3.498754 38 H 3.782600 1.922946 4.052169 9.714888 1.932041 39 H 5.264603 3.544454 4.943682 11.507192 2.708017 40 H 7.579326 6.049204 5.749365 15.054178 4.727130 41 H 7.569099 5.295113 5.825801 13.971493 4.711786 42 H 6.403025 3.226026 2.152159 12.889616 4.002484 43 H 3.357720 7.319633 8.675947 7.741087 5.824846 44 H 7.100253 2.102367 2.149253 11.905145 4.950401 45 H 4.105069 8.272045 9.904655 5.631901 7.116553 46 H 2.446782 5.796864 7.957625 5.651584 4.833246 47 H 5.842281 9.677998 11.460586 3.491130 8.905631 48 H 4.842188 7.688850 9.846637 3.492781 7.233062 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568261 3.636860 1.396242 3.626179 4.914317 18 C 3.671853 4.444982 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450246 4.836801 5.823825 20 C 4.742191 4.801621 2.440974 4.680282 6.167011 21 C 4.894826 2.531137 3.606649 6.109616 5.429632 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524921 24 C 4.937105 5.568906 7.040522 5.325691 3.581817 25 C 5.633713 3.474503 4.212385 6.559424 6.142382 26 C 6.166603 6.699143 8.332878 6.603239 4.727326 27 C 5.217129 5.830158 7.057428 5.365876 4.119317 28 C 7.357797 7.829661 9.436958 7.676779 5.974430 29 C 6.579119 7.097641 8.327151 6.637419 5.504344 30 C 7.539899 8.008536 9.439466 7.696293 6.304057 31 C 8.914088 9.331426 10.738662 9.001624 7.714350 32 H 1.094437 2.813850 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830703 4.230452 3.120607 35 H 2.164542 4.181929 3.539036 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718562 38 H 3.219683 2.408841 2.728672 3.779488 3.745092 39 H 3.758318 3.870535 2.129938 3.639793 4.941123 40 H 5.146289 5.084519 3.426270 5.612973 6.464292 41 H 5.626457 5.709689 3.426319 5.387840 7.025088 42 H 5.084486 2.870896 3.915539 6.385469 5.613510 43 H 4.945540 5.449209 7.188816 5.796473 3.496614 44 H 6.481075 4.457462 5.009888 7.274361 6.979283 45 H 6.353310 6.867860 8.598606 6.913308 4.857713 46 H 4.563712 5.238324 6.214063 4.601243 3.711202 47 H 8.297504 8.728317 10.419849 8.653563 6.871320 48 H 7.042618 7.535553 8.578703 6.964312 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638460 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738764 4.286971 6.822379 4.496003 4.968153 22 C 6.654565 7.289052 1.372883 8.007193 8.555292 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913188 7.792711 1.469597 9.263344 9.160905 25 C 4.872966 4.317716 7.249477 5.538850 5.043203 26 C 9.123299 9.148830 2.509596 10.488298 10.514158 27 C 8.115592 7.575791 2.480455 9.415104 8.945826 28 C 10.319255 10.143262 3.778282 11.676395 11.521168 29 C 9.436327 8.743962 3.759877 10.718588 10.103324 30 C 10.464980 9.967249 4.270427 11.786435 11.340182 31 C 11.810360 11.184775 5.698906 13.117169 12.547710 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623212 5.466239 5.743389 34 H 2.891722 4.125677 4.780391 4.168580 5.119714 35 H 4.551932 3.838222 4.086938 5.570430 4.988470 36 H 3.353747 2.998931 5.341286 4.134721 3.840108 37 H 4.532377 4.627627 4.294395 5.493422 5.571663 38 H 4.015975 2.897298 4.925027 5.070323 4.216758 39 H 3.351530 1.084177 6.603573 3.866747 2.148514 40 H 2.152476 3.866009 8.649049 1.083426 3.410674 41 H 3.842000 2.165488 8.915736 3.400197 1.084112 42 H 3.668802 4.780934 7.095484 4.354117 5.341683 43 H 7.573029 8.328274 2.219346 8.915062 9.581341 44 H 5.759227 4.866046 7.954516 6.319974 5.496434 45 H 9.244682 9.539168 2.743428 10.612915 10.879286 46 H 7.354758 6.618004 2.667358 8.608586 7.975689 47 H 11.249570 11.172444 4.654133 12.615848 12.549391 48 H 9.777717 8.828059 4.627650 11.004643 10.153456 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037202 8.844632 0.000000 24 C 7.818861 2.537353 9.797080 0.000000 25 C 2.088739 7.657316 5.589390 7.946434 0.000000 26 C 8.862950 3.025482 11.097319 1.402697 9.064233 27 C 7.984647 3.773954 9.757043 1.402233 7.758610 28 C 9.902620 4.408293 12.201455 2.424119 9.891020 29 C 9.122003 4.955585 10.990914 2.424830 8.704907 30 C 10.024466 5.215433 12.158396 2.801035 9.731419 31 C 11.251964 6.620270 13.428513 4.229534 10.809396 32 H 4.930828 4.211479 4.838605 5.685552 6.023372 33 H 3.202862 3.816513 6.126076 4.650500 3.870170 34 H 2.644789 4.594471 5.109624 6.045805 4.134127 35 H 6.391994 4.863342 5.725945 4.887795 6.513150 36 H 6.129256 5.779493 4.314447 6.389368 6.559636 37 H 6.991322 4.636313 5.930454 5.351463 7.578926 38 H 3.677036 5.657205 5.118487 5.617432 3.140621 39 H 4.676566 7.271162 3.372597 7.414520 4.264842 40 H 5.005817 8.508707 2.162030 9.979215 6.286149 41 H 5.754882 9.427751 2.144408 9.833105 5.510601 42 H 1.081211 6.934986 5.133613 8.207303 3.148501 43 H 7.603482 1.080668 9.816031 2.946978 8.462067 44 H 3.134424 8.477102 6.176310 8.510953 1.081432 45 H 9.013475 2.728764 11.340498 2.164408 9.441437 46 H 7.379952 4.038001 8.852407 2.146097 7.047754 47 H 10.755489 5.068601 13.191474 3.407417 10.804145 48 H 9.450247 5.897566 11.144749 3.408387 8.807414 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725520 4.966947 6.828983 6.204643 7.040090 34 H 7.068895 6.511058 8.290268 7.818729 8.626443 35 H 6.226413 4.672846 7.165447 5.859239 7.012561 36 H 7.684401 6.353364 8.742041 7.592892 8.706715 37 H 6.512754 5.538082 7.608114 6.788570 7.732888 38 H 6.938083 5.278488 7.794416 6.355087 7.544659 39 H 8.800236 7.018362 9.686726 8.094065 9.376968 40 H 11.145378 10.239268 12.382387 11.570176 12.582156 41 H 11.211817 9.487216 12.145812 10.566713 11.856794 42 H 9.183089 8.533661 10.303086 9.726910 10.555331 43 H 2.918084 4.319905 4.253429 5.319741 5.296386 44 H 9.627904 8.173417 10.343170 8.998687 10.058125 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357867 3.258345 0.000000 34 H 9.988472 2.601625 1.779663 0.000000 35 H 8.253822 3.058795 4.256963 4.739252 0.000000 36 H 9.985156 2.498109 4.714011 4.523974 1.776346 37 H 9.041050 2.475311 4.855034 4.871367 1.774353 38 H 8.712679 4.031751 2.592360 3.460473 3.481579 39 H 10.525760 4.311675 4.524648 4.584617 3.532030 40 H 13.939629 4.492691 6.144238 4.648625 6.441878 41 H 13.001248 5.798416 6.596812 6.120343 5.549366 42 H 11.829058 4.890924 3.587055 2.544329 6.824870 43 H 6.630527 5.144576 4.654983 5.374500 5.920458 44 H 11.039454 6.955054 4.764170 5.186305 7.108649 45 H 4.580028 6.837086 5.912239 7.075707 6.696501 46 H 4.596277 5.570199 4.496166 6.015814 3.807078 47 H 2.674027 8.950325 7.709049 9.123500 8.187708 48 H 2.674470 8.045961 6.706620 8.351559 6.071889 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980840 4.814774 0.000000 39 H 3.154006 4.697136 2.411792 0.000000 40 H 4.939461 6.139853 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766566 2.499770 4.298833 42 H 6.393131 7.164722 4.507248 5.345643 4.643442 43 H 6.815849 5.598355 6.650646 8.331597 9.348622 44 H 7.243031 8.325245 3.664403 4.647509 7.102015 45 H 7.999377 6.733008 7.454315 9.302726 11.181027 46 H 5.516865 4.917049 4.383054 6.004429 9.485076 47 H 9.730292 8.526095 8.819279 10.742560 13.283890 48 H 7.835152 7.195778 6.452858 8.072265 11.914026 41 42 43 44 45 41 H 0.000000 42 H 6.217977 0.000000 43 H 10.472936 7.598094 0.000000 44 H 5.773462 4.165658 9.284034 0.000000 45 H 11.648921 9.211045 2.254680 10.087593 0.000000 46 H 8.470167 7.992442 4.791074 7.437570 4.296215 47 H 13.195939 11.108666 4.702318 11.263269 2.453246 48 H 10.512143 10.144018 6.341847 8.983080 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500051182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3127 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3386 448. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000720 -0.000002863 -0.000001852 2 9 0.000000463 -0.000002128 -0.000000330 3 9 -0.000000306 0.000001390 0.000000421 4 8 -0.000000285 0.000001490 0.000000699 5 7 0.000000201 -0.000000916 0.000002870 6 7 -0.000000060 -0.000000217 -0.000001406 7 7 -0.000000270 0.000000404 0.000003707 8 7 0.000000029 -0.000000961 0.000005215 9 7 -0.000000433 0.000002149 -0.000000762 10 6 -0.000000137 0.000000109 0.000000122 11 6 0.000000105 -0.000000349 -0.000001540 12 6 0.000000196 -0.000001340 0.000001374 13 6 -0.000000088 0.000000391 0.000000431 14 6 -0.000000140 0.000001097 -0.000002565 15 6 0.000000329 -0.000001051 -0.000001797 16 6 0.000000299 -0.000000611 -0.000000168 17 6 -0.000000393 0.000001879 0.000000620 18 6 0.000000372 -0.000001123 -0.000001549 19 6 -0.000000021 -0.000000420 0.000000001 20 6 -0.000000346 0.000002272 0.000000626 21 6 0.000000158 -0.000001712 0.000003837 22 6 0.000000496 -0.000002729 -0.000001979 23 6 -0.000000303 0.000001038 0.000000462 24 6 0.000000064 -0.000000469 -0.000001445 25 6 -0.000000092 0.000000256 0.000004825 26 6 0.000000305 -0.000001272 -0.000001725 27 6 -0.000000163 0.000001036 -0.000000955 28 6 0.000000216 -0.000000553 -0.000001710 29 6 -0.000000218 0.000001749 -0.000000820 30 6 -0.000000151 0.000000891 -0.000001034 31 6 -0.000000321 0.000001607 -0.000000951 32 1 0.000000263 -0.000001268 -0.000001828 33 1 0.000000249 -0.000001378 0.000001348 34 1 0.000000445 -0.000002306 0.000001004 35 1 -0.000000325 0.000001892 -0.000002263 36 1 -0.000000218 0.000001463 -0.000002553 37 1 -0.000000003 0.000000651 -0.000003789 38 1 -0.000000302 0.000001381 0.000001730 39 1 -0.000000618 0.000002762 0.000000822 40 1 0.000000266 -0.000001295 -0.000000181 41 1 -0.000000701 0.000003377 0.000000948 42 1 0.000000467 -0.000002797 0.000003496 43 1 0.000000752 -0.000003581 -0.000002124 44 1 -0.000000413 0.000001172 0.000005872 45 1 0.000000559 -0.000002472 -0.000002093 46 1 -0.000000355 0.000001705 -0.000000774 47 1 0.000000278 -0.000001272 -0.000001804 48 1 -0.000000569 0.000002923 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005872 RMS 0.000001598 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 0.000000034 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 2.14D-11 DEPred=-1.77D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.86232942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54144 0.45856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 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D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.144625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702338 2.570466 2 9 0 -3.564998 -1.114179 1.737623 3 9 0 -6.999096 -1.095560 -1.435152 4 8 0 -0.862145 0.280417 -1.255494 5 7 0 -2.126951 2.034443 0.725086 6 7 0 1.548480 -1.023540 0.234882 7 7 0 -1.823594 2.734437 -0.388026 8 7 0 -3.505510 3.733552 0.729337 9 7 0 8.645257 0.941861 -1.674430 10 6 0 -1.552605 -0.212116 -0.136554 11 6 0 -0.885704 -1.564378 0.263638 12 6 0 -1.427513 0.802196 1.023176 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803190 -2.516042 -0.930996 15 6 0 0.477801 -1.384747 0.873807 16 6 0 -3.962325 -0.889774 0.466347 17 6 0 -3.505768 -0.248690 -1.770253 18 6 0 2.649116 -0.969160 1.059424 19 6 0 -5.297604 -1.112385 0.175620 20 6 0 -4.837412 -0.458844 -2.113371 21 6 0 -3.131518 2.640535 1.374646 22 6 0 2.401409 -1.305539 2.367207 23 6 0 -5.712467 -0.887612 -1.128200 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680142 3.741453 -0.342058 26 6 0 5.121808 -0.587478 1.254840 27 6 0 4.012600 -0.151076 -0.844337 28 6 0 6.331135 -0.200160 0.703344 29 6 0 5.217108 0.237890 -1.407380 30 6 0 6.385651 0.216263 -0.634575 31 6 0 7.631340 0.616205 -1.208085 32 1 0 -1.529124 -2.009811 1.028748 33 1 0 -0.369370 1.031721 1.173167 34 1 0 -1.842811 0.403434 1.948688 35 1 0 -0.146161 -2.103339 -1.697953 36 1 0 -1.793758 -2.677178 -1.363978 37 1 0 -0.405022 -3.482867 -0.612494 38 1 0 -1.058667 1.234933 -1.317595 39 1 0 -2.798055 0.078652 -2.523532 40 1 0 -5.985817 -1.448928 0.941723 41 1 0 -5.195621 -0.296145 -3.123576 42 1 0 -3.545610 2.261291 2.298614 43 1 0 3.084231 -1.338176 3.204184 44 1 0 -2.700300 4.504348 -1.108269 45 1 0 5.100807 -0.913967 2.289289 46 1 0 3.102734 -0.136513 -1.433712 47 1 0 7.236255 -0.220268 1.300827 48 1 0 5.259460 0.559809 -2.442505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600764 4.267208 6.291880 0.000000 5 N 5.063945 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119718 4.806284 7 N 5.921065 4.728923 6.523126 2.774725 1.349457 8 N 7.144555 4.951835 6.341174 4.780280 2.188015 9 N 9.346242 12.843665 15.778280 9.539586 11.090171 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387395 5.651922 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649722 21 C 5.945893 3.797042 6.067250 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127378 5.861577 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631324 11.124446 5.184324 6.609315 25 C 7.062636 5.355857 6.576086 4.014754 2.087749 26 C 4.699993 8.716139 12.426203 6.546962 7.726553 27 C 4.971361 8.063130 11.067907 4.911046 6.703258 28 C 6.074220 9.991927 13.530335 7.470695 8.748323 29 C 6.288587 9.425737 12.288796 6.081299 7.855586 30 C 6.761532 10.315658 13.472685 7.274627 8.810156 31 C 8.186046 11.705956 14.731984 8.500252 10.048522 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267971 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305130 6.347017 3.353151 2.058671 35 H 4.379795 4.946722 6.931623 2.527982 5.188052 36 H 4.785276 3.898742 5.440783 3.102747 5.164744 37 H 3.825530 4.595561 7.061007 3.845090 5.932527 38 H 5.197541 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850909 3.421824 6.093933 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171099 6.684079 44 H 7.997368 6.357252 7.067211 4.608913 3.128953 45 H 4.430975 8.685654 12.661441 7.039093 7.961177 46 H 4.901272 7.447942 10.147253 3.990721 6.059956 47 H 6.773856 10.846978 14.522291 8.507029 9.648048 48 H 7.112382 9.906905 12.410770 6.241883 8.171123 6 7 8 9 10 6 N 0.000000 7 N 5.087366 0.000000 8 N 6.958249 2.252903 0.000000 9 N 7.607399 10.698833 12.696959 0.000000 10 C 3.226934 2.969654 4.486858 10.377530 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579282 2.425268 3.605171 10.428676 1.545785 13 C 4.666533 3.410018 4.383516 11.818157 1.533410 14 C 3.019468 5.376204 7.008328 10.088753 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294069 4.653277 12.918550 2.574774 17 C 5.492393 3.693143 4.701724 12.209586 2.546597 18 C 1.376308 5.984720 7.752668 6.861463 4.433727 19 C 6.846917 5.213873 5.196278 14.214288 3.864318 20 C 6.827356 4.717728 5.237475 13.562338 3.841697 21 C 6.052016 2.196928 1.323246 12.283110 3.593648 22 C 2.313833 6.462458 7.935158 7.769896 4.806102 23 C 7.389034 5.365671 5.447592 14.484115 4.329446 24 C 2.452421 6.704200 8.605411 5.392099 5.544179 25 C 6.396817 1.322826 1.352472 11.742130 4.116343 26 C 3.741542 7.872277 9.663232 4.830548 6.828225 27 C 2.828037 6.526528 8.607482 4.831674 5.610365 28 C 4.875572 8.735134 10.594071 3.509015 7.928362 29 C 4.212726 7.539451 9.636870 3.509857 6.902646 30 C 5.068657 8.590325 10.586153 2.591064 7.965390 31 C 6.463134 9.723949 11.726077 1.162565 9.283272 32 H 3.327852 4.960026 6.081280 10.933324 2.142472 33 H 2.963551 2.729713 4.163201 9.454121 2.159293 34 H 4.058847 3.300632 3.916767 11.109296 2.193480 35 H 2.788122 5.285240 7.158649 9.303915 2.827150 36 H 4.057268 5.498995 6.957695 11.052912 2.764282 37 H 3.253076 6.381035 7.968076 10.129831 3.498754 38 H 3.782605 1.922947 4.052169 9.714904 1.932041 39 H 5.264603 3.544454 4.943678 11.507194 2.708017 40 H 7.579328 6.049204 5.749359 15.054184 4.727129 41 H 7.569098 5.295113 5.825794 13.971492 4.711786 42 H 6.403036 3.226026 2.152159 12.889656 4.002481 43 H 3.357720 7.319625 8.675942 7.741089 5.824843 44 H 7.100263 2.102367 2.149252 11.905189 4.950400 45 H 4.105072 8.272013 9.904623 5.631900 7.116544 46 H 2.446779 5.796941 7.957705 5.651584 4.833272 47 H 5.842282 9.677984 11.460576 3.491130 8.905627 48 H 4.842186 7.688924 9.846721 3.492782 7.233084 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572702 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568918 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699139 8.332875 6.603244 4.727327 27 C 5.217127 5.830194 7.057439 5.365856 4.119316 28 C 7.357798 7.829663 9.436957 7.676781 5.974431 29 C 6.579117 7.097678 8.327162 6.637399 5.504343 30 C 7.539898 8.008556 9.439471 7.696284 6.304057 31 C 8.914087 9.331448 10.738668 9.001614 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915533 6.385464 5.613511 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353314 6.867839 8.598599 6.913324 4.857716 46 H 4.563708 5.238378 6.214080 4.601209 3.711200 47 H 8.297506 8.728310 10.419845 8.653571 6.871321 48 H 7.042615 7.535602 8.578718 6.964284 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286966 6.822388 4.495997 4.968147 22 C 6.654565 7.289050 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792711 1.469597 9.263347 9.160905 25 C 4.872963 4.317713 7.249484 5.538848 5.043199 26 C 9.123298 9.148827 2.509597 10.488297 10.514155 27 C 8.115602 7.575797 2.480454 9.415111 8.945830 28 C 10.319257 10.143259 3.778283 11.676396 11.521165 29 C 9.436338 8.743969 3.759877 10.718596 10.103328 30 C 10.464987 9.967251 4.270428 11.786439 11.340182 31 C 11.810367 11.184778 5.698907 13.117174 12.547711 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125677 4.780398 4.168581 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353742 2.998931 5.341285 4.134716 3.840107 37 H 4.532376 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780928 7.095494 4.354110 5.341676 43 H 7.573029 8.328271 2.219346 8.915063 9.581338 44 H 5.759225 4.866043 7.954522 6.319972 5.496431 45 H 9.244677 9.539161 2.743429 10.612912 10.879280 46 H 7.354773 6.618016 2.667357 8.608598 7.975697 47 H 11.249568 11.172439 4.654134 12.615846 12.549386 48 H 9.777731 8.828070 4.627650 11.004654 10.153463 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037196 8.844632 0.000000 24 C 7.818879 2.537353 9.797081 0.000000 25 C 2.088739 7.657310 5.589387 7.946450 0.000000 26 C 8.862946 3.025482 11.097318 1.402697 9.064224 27 C 7.984697 3.773955 9.757048 1.402233 7.758664 28 C 9.902626 4.408293 12.201454 2.424119 9.891021 29 C 9.122057 4.955587 10.990919 2.424830 8.704966 30 C 10.024498 5.215435 12.158398 2.801036 9.731451 31 C 11.252001 6.620271 13.428515 4.229534 10.809434 32 H 4.930825 4.211479 4.838607 5.685552 6.023371 33 H 3.202863 3.816508 6.126076 4.650516 3.870170 34 H 2.644789 4.594469 5.109625 6.045817 4.134127 35 H 6.391991 4.863345 5.725938 4.887792 6.513149 36 H 6.129252 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636316 5.930453 5.351452 7.578925 38 H 3.677035 5.657198 5.118488 5.617437 3.140621 39 H 4.676562 7.271158 3.372597 7.414519 4.264839 40 H 5.005812 8.508708 2.162030 9.979218 6.286146 41 H 5.754877 9.427748 2.144408 9.833104 5.510597 42 H 1.081211 6.934985 5.133605 8.207321 3.148502 43 H 7.603479 1.080668 9.816030 2.946978 8.462060 44 H 3.134424 8.477095 6.176308 8.510968 1.081432 45 H 9.013447 2.728763 11.340494 2.164408 9.441403 46 H 7.380025 4.038002 8.852415 2.146097 7.047836 47 H 10.755480 5.068601 13.191471 3.407417 10.804131 48 H 9.450321 5.897568 11.144757 3.408387 8.807498 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725514 4.966991 6.828985 6.204687 7.040115 34 H 7.068893 6.511091 8.290271 7.818762 8.626462 35 H 6.226421 4.672825 7.165451 5.859219 7.012553 36 H 7.684407 6.353347 8.742044 7.592875 8.706707 37 H 6.512761 5.538047 7.608114 6.788536 7.732870 38 H 6.938074 5.278517 7.794412 6.355116 7.544671 39 H 8.800231 7.018369 9.686722 8.094072 9.376969 40 H 11.145378 10.239276 12.382389 11.570184 12.582161 41 H 11.211812 9.487218 12.145807 10.566714 11.856793 42 H 9.183087 8.533710 10.303093 9.726962 10.555363 43 H 2.918083 4.319907 4.253430 5.319744 5.296388 44 H 9.627894 8.173473 10.343170 8.998749 10.058158 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357894 3.258344 0.000000 34 H 9.988494 2.601623 1.779663 0.000000 35 H 8.253812 3.058795 4.256966 4.739253 0.000000 36 H 9.985146 2.498109 4.714013 4.523973 1.776346 37 H 9.041030 2.475312 4.855035 4.871368 1.774353 38 H 8.712694 4.031751 2.592358 3.460473 3.481580 39 H 10.525761 4.311677 4.524648 4.584618 3.532026 40 H 13.939634 4.492691 6.144238 4.648626 6.441872 41 H 13.001247 5.798417 6.596812 6.120343 5.549359 42 H 11.829094 4.890920 3.587056 2.544328 6.824866 43 H 6.630530 5.144576 4.654977 5.374497 5.920461 44 H 11.039493 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837091 5.912214 7.075689 6.696520 46 H 4.596277 5.570194 4.496232 6.015861 3.807040 47 H 2.674027 8.950327 7.709041 9.123495 8.187717 48 H 2.674470 8.045956 6.706677 8.351603 6.071858 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154009 4.697137 2.411793 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507246 5.345638 4.643435 43 H 6.815850 5.598358 6.650638 8.331593 9.348624 44 H 7.243032 8.325245 3.664403 4.647506 7.102013 45 H 7.999393 6.733033 7.454294 9.302718 11.181026 46 H 5.516836 4.916995 4.383104 6.004442 9.485087 47 H 9.730299 8.526104 8.819267 10.742554 13.283890 48 H 7.835126 7.195730 6.452902 8.072276 11.914037 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598093 0.000000 44 H 5.773459 4.165658 9.284026 0.000000 45 H 11.648916 9.211020 2.254676 10.087557 0.000000 46 H 8.470172 7.992509 4.791077 7.437654 4.296215 47 H 13.195933 11.108660 4.702317 11.263253 2.453246 48 H 10.512147 10.144088 6.341851 8.983170 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497819738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2268 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3377 2499. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002937 -0.000002020 2 9 0.000000429 -0.000002120 -0.000000386 3 9 -0.000000293 0.000001389 0.000000439 4 8 -0.000000288 0.000001383 0.000000608 5 7 0.000000170 -0.000000958 0.000002857 6 7 0.000000118 -0.000000233 -0.000001405 7 7 -0.000000206 0.000000343 0.000003666 8 7 0.000000077 -0.000000921 0.000005083 9 7 -0.000000402 0.000002180 -0.000000790 10 6 -0.000000013 0.000000076 0.000000215 11 6 0.000000117 -0.000000347 -0.000001468 12 6 0.000000190 -0.000001208 0.000001336 13 6 -0.000000093 0.000000421 0.000000266 14 6 -0.000000131 0.000001003 -0.000002588 15 6 0.000000235 -0.000001017 -0.000001590 16 6 0.000000134 -0.000000700 0.000000036 17 6 -0.000000412 0.000001884 0.000000587 18 6 0.000000278 -0.000001149 -0.000001593 19 6 0.000000085 -0.000000392 0.000000035 20 6 -0.000000466 0.000002231 0.000000682 21 6 0.000000230 -0.000001693 0.000003827 22 6 0.000000595 -0.000002648 -0.000001975 23 6 -0.000000212 0.000001088 0.000000362 24 6 0.000000112 -0.000000463 -0.000001453 25 6 -0.000000239 0.000000283 0.000005036 26 6 0.000000298 -0.000001301 -0.000001748 27 6 -0.000000182 0.000001076 -0.000000967 28 6 0.000000164 -0.000000648 -0.000001522 29 6 -0.000000385 0.000001759 -0.000000829 30 6 -0.000000165 0.000000902 -0.000001093 31 6 -0.000000244 0.000001612 -0.000000955 32 1 0.000000297 -0.000001247 -0.000001852 33 1 0.000000238 -0.000001380 0.000001362 34 1 0.000000427 -0.000002320 0.000000990 35 1 -0.000000308 0.000001918 -0.000002278 36 1 -0.000000228 0.000001477 -0.000002554 37 1 -0.000000025 0.000000664 -0.000003787 38 1 -0.000000340 0.000001455 0.000001749 39 1 -0.000000571 0.000002766 0.000000828 40 1 0.000000261 -0.000001293 -0.000000192 41 1 -0.000000695 0.000003375 0.000000949 42 1 0.000000437 -0.000002777 0.000003524 43 1 0.000000769 -0.000003583 -0.000002133 44 1 -0.000000393 0.000001141 0.000005870 45 1 0.000000558 -0.000002483 -0.000002109 46 1 -0.000000312 0.000001723 -0.000000757 47 1 0.000000312 -0.000001282 -0.000001803 48 1 -0.000000565 0.000002950 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000018 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 4.55D-13 DEPred=-1.14D-11 R=-3.97D-02 Trust test=-3.97D-02 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.98374279D-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= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 -0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13423 0.00000 0.00000 -0.00001 -0.00001 3.13422 D5 -2.80787 -0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 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-0.00000 3.13843 D30 -0.92046 0.00000 0.00000 0.00000 0.00000 -0.92045 D31 1.24678 -0.00000 0.00000 0.00000 0.00000 1.24679 D32 -2.98774 0.00000 0.00000 0.00000 0.00000 -2.98773 D33 -2.99102 0.00000 0.00000 0.00000 0.00000 -2.99102 D34 -0.82378 0.00000 0.00000 0.00000 0.00000 -0.82378 D35 1.22488 0.00000 0.00000 0.00000 0.00000 1.22488 D36 1.17607 0.00000 0.00000 0.00000 0.00000 1.17608 D37 -2.93987 -0.00000 0.00000 0.00000 0.00000 -2.93987 D38 -0.89121 0.00000 0.00000 0.00000 0.00000 -0.89120 D39 1.16809 -0.00000 0.00000 -0.00000 -0.00000 1.16809 D40 -0.91639 0.00000 0.00000 -0.00000 -0.00000 -0.91639 D41 -3.01735 -0.00000 0.00000 -0.00000 -0.00000 -3.01735 D42 -3.06381 -0.00000 0.00000 -0.00000 -0.00000 -3.06381 D43 1.13490 0.00000 0.00000 -0.00000 -0.00000 1.13490 D44 -0.96607 -0.00000 0.00000 -0.00000 -0.00000 -0.96607 D45 -0.95781 -0.00000 0.00000 -0.00000 -0.00000 -0.95781 D46 -3.04228 0.00000 0.00000 -0.00000 -0.00000 -3.04228 D47 1.13994 -0.00000 0.00000 -0.00000 -0.00000 1.13994 D48 -3.09302 0.00000 0.00000 0.00000 0.00000 -3.09302 D49 0.05329 0.00000 0.00000 0.00000 0.00000 0.05329 D50 1.12966 0.00000 0.00000 0.00000 0.00000 1.12966 D51 -2.00721 0.00000 0.00000 0.00000 0.00000 -2.00721 D52 -0.98315 -0.00000 0.00000 0.00000 0.00000 -0.98314 D53 2.16317 -0.00000 0.00000 0.00000 0.00000 2.16317 D54 1.12620 0.00000 0.00000 0.00000 0.00000 1.12620 D55 -0.97610 0.00000 0.00000 0.00000 0.00000 -0.97609 D56 -3.06537 0.00000 0.00000 0.00000 0.00000 -3.06537 D57 -1.06867 -0.00000 0.00000 0.00000 0.00000 -1.06867 D58 3.11222 -0.00000 0.00000 0.00000 0.00000 3.11223 D59 1.02295 -0.00000 0.00000 0.00000 0.00000 1.02295 D60 -3.11750 0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06339 0.00000 0.00000 0.00000 0.00000 1.06339 D62 -1.02588 0.00000 0.00000 0.00000 0.00000 -1.02588 D63 1.92459 0.00000 0.00000 0.00001 0.00001 1.92460 D64 -1.24467 0.00000 0.00000 0.00001 0.00001 -1.24466 D65 -2.17972 0.00000 0.00000 0.00001 0.00001 -2.17971 D66 0.93420 0.00000 0.00000 0.00001 0.00001 0.93422 D67 -0.11355 0.00000 0.00000 0.00001 0.00001 -0.11353 D68 3.00038 0.00000 0.00000 0.00001 0.00001 3.00039 D69 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D70 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D72 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D73 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00782 0.00000 0.00000 0.00000 0.00000 0.00783 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13870 0.00000 0.00000 0.00000 0.00000 -3.13870 D78 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D79 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 0.00000 0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D86 -3.13672 0.00000 0.00000 0.00001 0.00001 -3.13672 D87 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D88 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D89 -3.05757 0.00000 0.00000 0.00005 0.00005 -3.05752 D90 0.08450 0.00000 0.00000 0.00005 0.00005 0.08454 D91 0.08755 0.00000 0.00000 0.00005 0.00005 0.08760 D92 -3.05357 0.00000 0.00000 0.00005 0.00005 -3.05351 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D101 -3.13732 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 0.00001 0.00001 0.01068 D103 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00001 0.00001 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.905851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702356 2.570468 2 9 0 -3.564995 -1.114162 1.737633 3 9 0 -6.999102 -1.095557 -1.435132 4 8 0 -0.862145 0.280395 -1.255506 5 7 0 -2.126936 2.034445 0.725064 6 7 0 1.548476 -1.023544 0.234886 7 7 0 -1.823581 2.734426 -0.388056 8 7 0 -3.505482 3.733564 0.729308 9 7 0 8.645242 0.941908 -1.674414 10 6 0 -1.552604 -0.212125 -0.136559 11 6 0 -0.885707 -1.564386 0.263644 12 6 0 -1.427503 0.802197 1.023162 13 6 0 -3.028602 -0.454414 -0.474303 14 6 0 -0.803197 -2.516059 -0.930984 15 6 0 0.477798 -1.384756 0.873811 16 6 0 -3.962325 -0.889766 0.466356 17 6 0 -3.505771 -0.248706 -1.770252 18 6 0 2.649113 -0.969168 1.059426 19 6 0 -5.297606 -1.112374 0.175634 20 6 0 -4.837417 -0.458857 -2.113364 21 6 0 -3.131494 2.640550 1.374624 22 6 0 2.401409 -1.305554 2.367208 23 6 0 -5.712471 -0.887611 -1.128186 24 6 0 3.944248 -0.567406 0.492923 25 6 0 -2.680121 3.741449 -0.342092 26 6 0 5.121813 -0.587536 1.254826 27 6 0 4.012582 -0.151009 -0.844313 28 6 0 6.331138 -0.200206 0.703334 29 6 0 5.217088 0.237969 -1.407353 30 6 0 6.385640 0.216287 -0.634565 31 6 0 7.631328 0.616241 -1.208071 32 1 0 -1.529129 -2.009811 1.028756 33 1 0 -0.369360 1.031718 1.173149 34 1 0 -1.842801 0.403444 1.948678 35 1 0 -0.146165 -2.103365 -1.697943 36 1 0 -1.793765 -2.677193 -1.363966 37 1 0 -0.405034 -3.482884 -0.612474 38 1 0 -1.058663 1.234912 -1.317614 39 1 0 -2.798059 0.078626 -2.523536 40 1 0 -5.985818 -1.448907 0.941742 41 1 0 -5.195629 -0.296166 -3.123569 42 1 0 -3.545585 2.261318 2.298598 43 1 0 3.084232 -1.338190 3.204185 44 1 0 -2.700277 4.504337 -1.108310 45 1 0 5.100822 -0.914083 2.289257 46 1 0 3.102708 -0.136403 -1.433675 47 1 0 7.236266 -0.220359 1.300802 48 1 0 5.259430 0.559942 -2.442461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600774 4.267208 6.291880 0.000000 5 N 5.063961 3.606526 6.180725 2.932413 0.000000 6 N 2.560063 5.330483 8.709492 3.119715 4.806270 7 N 5.921081 4.728923 6.523125 2.774724 1.349457 8 N 7.144570 4.951839 6.341182 4.780281 2.188015 9 N 9.346241 12.843652 15.778278 9.539575 11.090129 10 C 3.853434 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661523 2.958339 6.378667 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088320 6.376616 2.815838 5.020146 15 C 1.747397 4.142896 7.830639 3.016979 4.300895 16 C 5.223973 1.350692 3.588875 3.734327 3.462166 17 C 6.250055 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252689 9.966286 4.387396 5.651914 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945908 3.797046 6.067258 4.199745 1.341055 22 C 1.710911 6.002581 10.142559 5.127385 5.861582 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631316 11.124445 5.184321 6.609297 25 C 7.062652 5.355858 6.576090 4.014755 2.087750 26 C 4.699993 8.716139 12.426204 6.546971 7.726565 27 C 4.971359 8.063112 11.067901 4.911024 6.703196 28 C 6.074219 9.991924 13.530336 7.470700 8.748323 29 C 6.288585 9.425718 12.288790 6.081277 7.855521 30 C 6.761531 10.315646 13.472683 7.274618 8.810122 31 C 8.186045 11.705943 14.731982 8.500242 10.048484 32 H 2.768400 2.334405 6.068544 3.302691 4.099465 33 H 3.267988 3.890440 7.435181 2.589534 2.072515 34 H 3.397292 2.305129 6.347017 3.353151 2.058671 35 H 4.379788 4.946726 6.931630 2.527982 5.188052 36 H 4.785271 3.898748 5.440788 3.102742 5.164744 37 H 3.825518 4.595563 7.061008 3.845089 5.932527 38 H 5.197553 4.597214 6.382297 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323010 3.850848 40 H 6.934185 2.570191 2.607898 5.836987 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850922 3.421830 6.093943 4.874070 2.130738 43 H 2.446363 6.812723 11.102062 6.171106 6.684085 44 H 7.997384 6.357252 7.067215 4.608913 3.128953 45 H 4.430974 8.685661 12.661444 7.039112 7.961219 46 H 4.901271 7.447917 10.147243 3.990679 6.059861 47 H 6.773856 10.846979 14.522294 8.507040 9.648066 48 H 7.112381 9.906881 12.410761 6.241850 8.171033 6 7 8 9 10 6 N 0.000000 7 N 5.087354 0.000000 8 N 6.958234 2.252903 0.000000 9 N 7.607399 10.698789 12.696902 0.000000 10 C 3.226929 2.969654 4.486860 10.377517 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579269 2.425268 3.605171 10.428645 1.545785 13 C 4.666530 3.410018 4.383521 11.818148 1.533410 14 C 3.019473 5.376202 7.008330 10.088768 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294068 4.653282 12.918540 2.574774 17 C 5.492392 3.693143 4.701731 12.209581 2.546597 18 C 1.376308 5.984714 7.752658 6.861462 4.433724 19 C 6.846915 5.213873 5.196285 14.214280 3.864318 20 C 6.827356 4.717728 5.237483 13.562335 3.841697 21 C 6.052001 2.196928 1.323246 12.283059 3.593650 22 C 2.313833 6.462466 7.935161 7.769894 4.806106 23 C 7.389033 5.365670 5.447600 14.484110 4.329446 24 C 2.452421 6.704183 8.605388 5.392098 5.544173 25 C 6.396804 1.322826 1.352472 11.742077 4.116344 26 C 3.741540 7.872293 9.663244 4.830548 6.828230 27 C 2.828039 6.526461 8.607408 4.831674 5.610342 28 C 4.875570 8.735138 10.594070 3.509015 7.928363 29 C 4.212727 7.539381 9.636790 3.509857 6.902624 30 C 5.068657 8.590291 10.586108 2.591064 7.965379 31 C 6.463134 9.723910 11.726025 1.162565 9.283260 32 H 3.327853 4.960025 6.081283 10.933325 2.142472 33 H 2.963534 2.729714 4.163200 9.454085 2.159293 34 H 4.058835 3.300632 3.916767 11.109266 2.193479 35 H 2.788126 5.285239 7.158652 9.303929 2.827150 36 H 4.057272 5.498992 6.957699 11.052925 2.764281 37 H 3.253087 6.381033 7.968078 10.129857 3.498754 38 H 3.782599 1.922946 4.052169 9.714882 1.932041 39 H 5.264603 3.544455 4.943684 11.507190 2.708017 40 H 7.579325 6.049204 5.749365 15.054176 4.727130 41 H 7.569098 5.295114 5.825803 13.971492 4.711786 42 H 6.403022 3.226026 2.152159 12.889606 4.002485 43 H 3.357720 7.319633 8.675946 7.741086 5.824847 44 H 7.100250 2.102367 2.149252 11.905133 4.950401 45 H 4.105068 8.272060 9.904672 5.631901 7.116558 46 H 2.446783 5.796835 7.957594 5.651584 4.833236 47 H 5.842281 9.678007 11.460596 3.491130 8.905634 48 H 4.842189 7.688823 9.846607 3.492781 7.233054 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444980 5.903705 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836801 5.823825 20 C 4.742191 4.801621 2.440974 4.680281 6.167011 21 C 4.894826 2.531137 3.606650 6.109616 5.429631 22 C 3.911152 4.572706 6.187378 4.755301 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524920 24 C 4.937105 5.568903 7.040521 5.325692 3.581817 25 C 5.633713 3.474503 4.212385 6.559424 6.142381 26 C 6.166602 6.699147 8.332879 6.603235 4.727325 27 C 5.217129 5.830145 7.057424 5.365883 4.119317 28 C 7.357797 7.829663 9.436958 7.676777 5.974429 29 C 6.579120 7.097629 8.327146 6.637426 5.504344 30 C 7.539898 8.008531 9.439464 7.696295 6.304057 31 C 8.914088 9.331420 10.738660 9.001627 7.714350 32 H 1.094437 2.813850 2.631894 2.150313 2.107714 33 H 2.798851 1.093089 3.463272 4.147566 2.578104 34 H 2.761834 1.089980 2.830703 4.230452 3.120606 35 H 2.164542 4.181929 3.539036 1.090978 2.742197 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718562 38 H 3.219683 2.408841 2.728673 3.779487 3.745092 39 H 3.758317 3.870535 2.129938 3.639792 4.941123 40 H 5.146288 5.084519 3.426270 5.612974 6.464292 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084486 2.870896 3.915540 6.385469 5.613509 43 H 4.945540 5.449209 7.188816 5.796473 3.496614 44 H 6.481074 4.457462 5.009888 7.274360 6.979282 45 H 6.353309 6.867870 8.598609 6.913300 4.857712 46 H 4.563713 5.238304 6.214055 4.601256 3.711202 47 H 8.297503 8.728322 10.419851 8.653559 6.871319 48 H 7.042619 7.535536 8.578696 6.964322 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638460 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738765 4.286972 6.822377 4.496004 4.968154 22 C 6.654565 7.289052 1.372883 8.007193 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792710 1.469597 9.263343 9.160904 25 C 4.872965 4.317717 7.249476 5.538850 5.043204 26 C 9.123300 9.148831 2.509596 10.488298 10.514159 27 C 8.115587 7.575787 2.480455 9.415100 8.945823 28 C 10.319256 10.143262 3.778282 11.676395 11.521168 29 C 9.436323 8.743959 3.759877 10.718584 10.103320 30 C 10.464978 9.967248 4.270427 11.786433 11.340180 31 C 11.810357 11.184773 5.698906 13.117167 12.547708 32 H 2.737013 3.852669 4.305993 3.966690 4.819041 33 H 4.135343 4.487781 3.623210 5.466239 5.743389 34 H 2.891722 4.125677 4.780389 4.168580 5.119714 35 H 4.551932 3.838221 4.086938 5.570430 4.988469 36 H 3.353748 2.998930 5.341286 4.134722 3.840108 37 H 4.532378 4.627627 4.294395 5.493422 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603573 3.866747 2.148514 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.842000 2.165488 8.915736 3.400197 1.084112 42 H 3.668803 4.780936 7.095482 4.354119 5.341685 43 H 7.573029 8.328274 2.219346 8.915061 9.581340 44 H 5.759226 4.866046 7.954515 6.319974 5.496435 45 H 9.244684 9.539171 2.743428 10.612917 10.879287 46 H 7.354751 6.617998 2.667358 8.608581 7.975684 47 H 11.249571 11.172446 4.654133 12.615849 12.549392 48 H 9.777711 8.828053 4.627650 11.004638 10.153451 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037204 8.844632 0.000000 24 C 7.818856 2.537353 9.797079 0.000000 25 C 2.088739 7.657316 5.589391 7.946430 0.000000 26 C 8.862955 3.025482 11.097320 1.402697 9.064239 27 C 7.984629 3.773953 9.757040 1.402233 7.758591 28 C 9.902623 4.408293 12.201456 2.424119 9.891024 29 C 9.121985 4.955585 10.990911 2.424829 8.704887 30 C 10.024457 5.215433 12.158395 2.801035 9.731410 31 C 11.251954 6.620270 13.428511 4.229534 10.809386 32 H 4.930828 4.211479 4.838604 5.685552 6.023372 33 H 3.202862 3.816513 6.126076 4.650496 3.870171 34 H 2.644789 4.594471 5.109625 6.045801 4.134127 35 H 6.391994 4.863341 5.725945 4.887796 6.513149 36 H 6.129256 5.779493 4.314447 6.389369 6.559635 37 H 6.991322 4.636312 5.930454 5.351464 7.578926 38 H 3.677036 5.657206 5.118488 5.617430 3.140621 39 H 4.676568 7.271162 3.372597 7.414519 4.264842 40 H 5.005818 8.508706 2.162030 9.979214 6.286148 41 H 5.754884 9.427751 2.144408 9.833104 5.510602 42 H 1.081211 6.934985 5.133615 8.207298 3.148501 43 H 7.603481 1.080668 9.816030 2.946977 8.462067 44 H 3.134424 8.477102 6.176311 8.510949 1.081432 45 H 9.013490 2.728764 11.340499 2.164408 9.441454 46 H 7.379925 4.038000 8.852402 2.146097 7.047723 47 H 10.755497 5.068601 13.191475 3.407417 10.804155 48 H 9.450221 5.897566 11.144745 3.408387 8.807384 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072445 7.516553 8.388428 33 H 5.725524 4.966931 6.828985 6.204629 7.040084 34 H 7.068898 6.511047 8.290269 7.818718 8.626437 35 H 6.226410 4.672853 7.165445 5.859246 7.012563 36 H 7.684397 6.353370 8.742039 7.592898 8.706717 37 H 6.512748 5.538093 7.608110 6.788581 7.732892 38 H 6.938087 5.278477 7.794418 6.355076 7.544654 39 H 8.800237 7.018359 9.686727 8.094062 9.376967 40 H 11.145378 10.239264 12.382387 11.570173 12.582154 41 H 11.211817 9.487214 12.145812 10.566710 11.856793 42 H 9.183094 8.533645 10.303088 9.726893 10.555322 43 H 2.918085 4.319903 4.253430 5.319740 5.296385 44 H 9.627912 8.173397 10.343174 8.998666 10.058117 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357860 3.258345 0.000000 34 H 9.988466 2.601625 1.779663 0.000000 35 H 8.253825 3.058795 4.256962 4.739252 0.000000 36 H 9.985158 2.498109 4.714011 4.523974 1.776346 37 H 9.041055 2.475311 4.855033 4.871367 1.774353 38 H 8.712674 4.031751 2.592360 3.460473 3.481579 39 H 10.525758 4.311674 4.524649 4.584618 3.532029 40 H 13.939627 4.492690 6.144238 4.648625 6.441878 41 H 13.001247 5.798414 6.596813 6.120343 5.549366 42 H 11.829048 4.890924 3.587054 2.544329 6.824870 43 H 6.630527 5.144576 4.654983 5.374500 5.920457 44 H 11.039443 6.955054 4.764171 5.186305 7.108648 45 H 4.580028 6.837084 5.912252 7.075717 6.696493 46 H 4.596277 5.570200 4.496141 6.015796 3.807092 47 H 2.674027 8.950324 7.709055 9.123505 8.187703 48 H 2.674469 8.045962 6.706600 8.351544 6.071900 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980840 4.814774 0.000000 39 H 3.154005 4.697135 2.411793 0.000000 40 H 4.939462 6.139853 6.048507 4.950082 0.000000 41 H 4.509786 6.277784 4.766567 2.499770 4.298833 42 H 6.393132 7.164723 4.507248 5.345645 4.643444 43 H 6.815848 5.598354 6.650647 8.331597 9.348621 44 H 7.243031 8.325244 3.664403 4.647509 7.102015 45 H 7.999370 6.732995 7.454324 9.302729 11.181029 46 H 5.516876 4.917068 4.383033 6.004422 9.485071 47 H 9.730287 8.526088 8.819284 10.742562 13.283891 48 H 7.835161 7.195794 6.452841 8.072259 11.914021 41 42 43 44 45 41 H 0.000000 42 H 6.217980 0.000000 43 H 10.472936 7.598093 0.000000 44 H 5.773463 4.165658 9.284034 0.000000 45 H 11.648923 9.211059 2.254683 10.087611 0.000000 46 H 8.470163 7.992416 4.791072 7.437538 4.296215 47 H 13.195940 11.108674 4.702319 11.263280 2.453247 48 H 10.512139 10.143994 6.341845 8.983048 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758339 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501771935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2048 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2255 2126. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002880 -0.000001856 2 9 0.000000444 -0.000002136 -0.000000304 3 9 -0.000000337 0.000001385 0.000000410 4 8 -0.000000300 0.000001436 0.000000683 5 7 -0.000000063 -0.000000834 0.000003125 6 7 -0.000000020 -0.000000255 -0.000001443 7 7 -0.000000083 0.000000400 0.000003525 8 7 0.000000064 -0.000001178 0.000005372 9 7 -0.000000533 0.000002113 -0.000000724 10 6 -0.000000169 0.000000074 0.000000142 11 6 0.000000045 -0.000000367 -0.000001562 12 6 0.000000251 -0.000001389 0.000001335 13 6 -0.000000130 0.000000398 0.000000380 14 6 -0.000000147 0.000001077 -0.000002573 15 6 0.000000343 -0.000000999 -0.000001757 16 6 0.000000292 -0.000000585 -0.000000288 17 6 -0.000000288 0.000001878 0.000000753 18 6 0.000000292 -0.000001106 -0.000001579 19 6 0.000000024 -0.000000417 0.000000031 20 6 -0.000000371 0.000002274 0.000000597 21 6 0.000000143 -0.000001655 0.000003802 22 6 0.000000499 -0.000002733 -0.000001917 23 6 -0.000000282 0.000001027 0.000000528 24 6 0.000000130 -0.000000466 -0.000001422 25 6 -0.000000161 0.000000350 0.000004830 26 6 0.000000294 -0.000001274 -0.000001717 27 6 -0.000000209 0.000001035 -0.000000969 28 6 0.000000170 -0.000000599 -0.000001571 29 6 -0.000000310 0.000001748 -0.000000876 30 6 -0.000000265 0.000000852 -0.000001001 31 6 0.000000013 0.000001717 -0.000001094 32 1 0.000000304 -0.000001269 -0.000001838 33 1 0.000000255 -0.000001361 0.000001357 34 1 0.000000449 -0.000002278 0.000000976 35 1 -0.000000327 0.000001891 -0.000002258 36 1 -0.000000198 0.000001466 -0.000002544 37 1 -0.000000006 0.000000651 -0.000003794 38 1 -0.000000321 0.000001404 0.000001741 39 1 -0.000000614 0.000002772 0.000000811 40 1 0.000000270 -0.000001296 -0.000000194 41 1 -0.000000717 0.000003382 0.000000922 42 1 0.000000515 -0.000002747 0.000003383 43 1 0.000000763 -0.000003585 -0.000002131 44 1 -0.000000397 0.000001178 0.000005848 45 1 0.000000552 -0.000002451 -0.000002100 46 1 -0.000000345 0.000001690 -0.000000777 47 1 0.000000311 -0.000001253 -0.000001795 48 1 -0.000000556 0.000002913 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001599 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 0.000000053 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -1.32D-11 DEPred=-7.91D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-5.16357606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28065 0.71935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 0.00000 -0.00000 0.00000 -0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 -0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 -0.00000 2.64777 R50 2.05008 0.00000 -0.00000 0.00000 -0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 -0.00000 0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.02983 0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 -0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 -0.00000 0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 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2.10987 A73 2.07317 -0.00000 -0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 -0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 0.00000 2.09106 A76 2.09934 -0.00000 -0.00000 0.00000 -0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 0.00000 2.09051 A79 2.10025 0.00000 -0.00000 0.00000 -0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 0.00000 2.09243 A81 2.09255 -0.00000 -0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D1 0.00662 0.00000 -0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 -0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13423 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 -0.00000 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0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.584069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702340 2.570467 2 9 0 -3.564997 -1.114174 1.737626 3 9 0 -6.999097 -1.095561 -1.435147 4 8 0 -0.862145 0.280412 -1.255497 5 7 0 -2.126948 2.034444 0.725081 6 7 0 1.548480 -1.023541 0.234883 7 7 0 -1.823592 2.734435 -0.388034 8 7 0 -3.505504 3.733554 0.729330 9 7 0 8.645254 0.941871 -1.674427 10 6 0 -1.552605 -0.212118 -0.136555 11 6 0 -0.885704 -1.564380 0.263640 12 6 0 -1.427511 0.802197 1.023172 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803191 -2.516045 -0.930993 15 6 0 0.477801 -1.384748 0.873808 16 6 0 -3.962325 -0.889772 0.466349 17 6 0 -3.505768 -0.248694 -1.770253 18 6 0 2.649115 -0.969161 1.059424 19 6 0 -5.297604 -1.112382 0.175623 20 6 0 -4.837413 -0.458848 -2.113369 21 6 0 -3.131513 2.640538 1.374640 22 6 0 2.401409 -1.305541 2.367208 23 6 0 -5.712468 -0.887612 -1.128197 24 6 0 3.944252 -0.567406 0.492920 25 6 0 -2.680138 3.741452 -0.342066 26 6 0 5.121810 -0.587495 1.254836 27 6 0 4.012596 -0.151057 -0.844330 28 6 0 6.331137 -0.200174 0.703341 29 6 0 5.217103 0.237911 -1.407373 30 6 0 6.385648 0.216268 -0.634573 31 6 0 7.631338 0.616213 -1.208082 32 1 0 -1.529125 -2.009811 1.028750 33 1 0 -0.369368 1.031721 1.173163 34 1 0 -1.842808 0.403437 1.948685 35 1 0 -0.146162 -2.103345 -1.697950 36 1 0 -1.793759 -2.677182 -1.363975 37 1 0 -0.405024 -3.482871 -0.612488 38 1 0 -1.058666 1.234928 -1.317600 39 1 0 -2.798056 0.078645 -2.523533 40 1 0 -5.985817 -1.448923 0.941727 41 1 0 -5.195622 -0.296152 -3.123575 42 1 0 -3.545605 2.261297 2.298610 43 1 0 3.084231 -1.338177 3.204185 44 1 0 -2.700296 4.504345 -1.108279 45 1 0 5.100811 -0.914000 2.289280 46 1 0 3.102727 -0.136482 -1.433702 47 1 0 7.236259 -0.220295 1.300820 48 1 0 5.259452 0.559845 -2.442493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063948 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119717 4.806281 7 N 5.921068 4.728923 6.523125 2.774725 1.349457 8 N 7.144557 4.951835 6.341176 4.780280 2.188015 9 N 9.346242 12.843662 15.778280 9.539584 11.090162 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661511 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252693 9.966286 4.387395 5.651921 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945896 3.797043 6.067252 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127379 5.861578 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124446 5.184324 6.609312 25 C 7.062639 5.355856 6.576087 4.014755 2.087750 26 C 4.699993 8.716140 12.426203 6.546965 7.726558 27 C 4.971360 8.063126 11.067905 4.911040 6.703243 28 C 6.074220 9.991927 13.530336 7.470697 8.748325 29 C 6.288586 9.425732 12.288794 6.081293 7.855570 30 C 6.761532 10.315655 13.472685 7.274625 8.810149 31 C 8.186046 11.705953 14.731984 8.500250 10.048514 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267974 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931624 2.527982 5.188052 36 H 4.785275 3.898743 5.440784 3.102746 5.164744 37 H 3.825528 4.595562 7.061007 3.845090 5.932526 38 H 5.197543 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850911 3.421825 6.093935 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171100 6.684080 44 H 7.997371 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685656 12.661442 7.039099 7.961190 46 H 4.901271 7.447936 10.147250 3.990710 6.059931 47 H 6.773856 10.846979 14.522292 8.507033 9.648055 48 H 7.112381 9.906899 12.410767 6.241874 8.171100 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698824 12.696947 0.000000 10 C 3.226933 2.969654 4.486859 10.377527 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428669 1.545785 13 C 4.666532 3.410018 4.383517 11.818155 1.533410 14 C 3.019469 5.376203 7.008328 10.088757 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918548 2.574774 17 C 5.492393 3.693143 4.701725 12.209585 2.546597 18 C 1.376308 5.984719 7.752666 6.861463 4.433726 19 C 6.846917 5.213873 5.196279 14.214286 3.864318 20 C 6.827356 4.717728 5.237477 13.562337 3.841697 21 C 6.052013 2.196928 1.323246 12.283099 3.593648 22 C 2.313833 6.462460 7.935159 7.769895 4.806103 23 C 7.389033 5.365670 5.447593 14.484114 4.329446 24 C 2.452421 6.704197 8.605407 5.392099 5.544178 25 C 6.396815 1.322826 1.352472 11.742119 4.116343 26 C 3.741541 7.872283 9.663238 4.830548 6.828227 27 C 2.828038 6.526512 8.607464 4.831675 5.610359 28 C 4.875571 8.735137 10.594074 3.509015 7.928363 29 C 4.212726 7.539434 9.636851 3.509857 6.902640 30 C 5.068657 8.590318 10.586143 2.591064 7.965388 31 C 6.463134 9.723941 11.726066 1.162565 9.283270 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963547 2.729713 4.163201 9.454113 2.159293 34 H 4.058845 3.300632 3.916767 11.109289 2.193480 35 H 2.788123 5.285240 7.158649 9.303919 2.827150 36 H 4.057269 5.498995 6.957696 11.052915 2.764282 37 H 3.253078 6.381034 7.968076 10.129837 3.498754 38 H 3.782604 1.922947 4.052169 9.714900 1.932041 39 H 5.264603 3.544454 4.943679 11.507193 2.708017 40 H 7.579327 6.049204 5.749360 15.054182 4.727129 41 H 7.569098 5.295114 5.825796 13.971492 4.711786 42 H 6.403033 3.226026 2.152159 12.889645 4.002482 43 H 3.357720 7.319626 8.675943 7.741088 5.824844 44 H 7.100261 2.102367 2.149252 11.905177 4.950400 45 H 4.105071 8.272028 9.904639 5.631900 7.116548 46 H 2.446780 5.796913 7.957676 5.651584 4.833262 47 H 5.842282 9.677993 11.460584 3.491130 8.905629 48 H 4.842187 7.688898 9.846693 3.492782 7.233077 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572703 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568915 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166604 6.699142 8.332877 6.603241 4.727327 27 C 5.217128 5.830181 7.057435 5.365863 4.119316 28 C 7.357798 7.829665 9.436958 7.676780 5.974430 29 C 6.579118 7.097666 8.327158 6.637406 5.504343 30 C 7.539898 8.008551 9.439470 7.696286 6.304057 31 C 8.914087 9.331442 10.738666 9.001617 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353313 6.867849 8.598603 6.913317 4.857715 46 H 4.563710 5.238359 6.214073 4.601221 3.711200 47 H 8.297505 8.728315 10.419848 8.653567 6.871321 48 H 7.042616 7.535585 8.578713 6.964294 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286967 6.822386 4.495999 4.968149 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792711 1.469597 9.263347 9.160905 25 C 4.872963 4.317714 7.249482 5.538848 5.043200 26 C 9.123299 9.148828 2.509596 10.488298 10.514156 27 C 8.115598 7.575794 2.480454 9.415109 8.945828 28 C 10.319257 10.143260 3.778283 11.676396 11.521166 29 C 9.436334 8.743966 3.759877 10.718593 10.103326 30 C 10.464985 9.967251 4.270427 11.786438 11.340182 31 C 11.810365 11.184777 5.698907 13.117172 12.547710 32 H 2.737014 3.852671 4.305993 3.966692 4.819042 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168581 5.119715 35 H 4.551928 3.838217 4.086938 5.570425 4.988464 36 H 3.353743 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668797 4.780930 7.095491 4.354111 5.341678 43 H 7.573029 8.328271 2.219346 8.915062 9.581339 44 H 5.759225 4.866044 7.954521 6.319972 5.496432 45 H 9.244680 9.539164 2.743429 10.612914 10.879282 46 H 7.354767 6.618011 2.667357 8.608593 7.975694 47 H 11.249570 11.172441 4.654134 12.615847 12.549388 48 H 9.777726 8.828065 4.627650 11.004650 10.153460 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818874 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589388 7.946447 0.000000 26 C 8.862950 3.025482 11.097319 1.402697 9.064230 27 C 7.984680 3.773954 9.757046 1.402233 7.758646 28 C 9.902627 4.408293 12.201455 2.424119 9.891025 29 C 9.122039 4.955586 10.990917 2.424830 8.704947 30 C 10.024489 5.215434 12.158397 2.801036 9.731442 31 C 11.251991 6.620271 13.428515 4.229534 10.809424 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650512 3.870171 34 H 2.644789 4.594469 5.109626 6.045813 4.134127 35 H 6.391992 4.863345 5.725939 4.887792 6.513149 36 H 6.129253 5.779495 4.314444 6.389366 6.559636 37 H 6.991320 4.636315 5.930453 5.351455 7.578925 38 H 3.677036 5.657199 5.118488 5.617436 3.140621 39 H 4.676564 7.271159 3.372597 7.414519 4.264840 40 H 5.005813 8.508708 2.162030 9.979217 6.286146 41 H 5.754879 9.427749 2.144408 9.833104 5.510598 42 H 1.081211 6.934985 5.133608 8.207316 3.148502 43 H 7.603479 1.080668 9.816030 2.946978 8.462062 44 H 3.134424 8.477097 6.176308 8.510965 1.081432 45 H 9.013461 2.728764 11.340496 2.164408 9.441419 46 H 7.379998 4.038002 8.852411 2.146097 7.047806 47 H 10.755487 5.068601 13.191472 3.407417 10.804140 48 H 9.450296 5.897567 11.144754 3.408387 8.807469 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137920 8.072446 7.516551 8.388427 33 H 5.725519 4.966976 6.828987 6.204672 7.040108 34 H 7.068895 6.511079 8.290272 7.818751 8.626457 35 H 6.226418 4.672832 7.165449 5.859226 7.012555 36 H 7.684404 6.353353 8.742042 7.592881 8.706710 37 H 6.512756 5.538059 7.608112 6.788547 7.732874 38 H 6.938078 5.278507 7.794415 6.355106 7.544668 39 H 8.800232 7.018366 9.686724 8.094069 9.376968 40 H 11.145379 10.239273 12.382389 11.570181 12.582160 41 H 11.211814 9.487217 12.145809 10.566713 11.856793 42 H 9.183091 8.533693 10.303094 9.726945 10.555354 43 H 2.918084 4.319906 4.253430 5.319743 5.296387 44 H 9.627901 8.173454 10.343174 8.998729 10.058150 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357886 3.258344 0.000000 34 H 9.988488 2.601623 1.779663 0.000000 35 H 8.253815 3.058795 4.256965 4.739253 0.000000 36 H 9.985149 2.498109 4.714013 4.523973 1.776346 37 H 9.041035 2.475312 4.855034 4.871368 1.774353 38 H 8.712690 4.031751 2.592359 3.460473 3.481579 39 H 10.525761 4.311676 4.524648 4.584619 3.532026 40 H 13.939633 4.492691 6.144238 4.648626 6.441873 41 H 13.001247 5.798417 6.596812 6.120344 5.549360 42 H 11.829084 4.890920 3.587056 2.544328 6.824867 43 H 6.630529 5.144576 4.654978 5.374497 5.920461 44 H 11.039483 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837089 5.912226 7.075698 6.696512 46 H 4.596277 5.570196 4.496208 6.015844 3.807054 47 H 2.674027 8.950326 7.709047 9.123499 8.187713 48 H 2.674470 8.045958 6.706658 8.351588 6.071869 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939456 6.139852 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345640 4.643436 43 H 6.815850 5.598358 6.650639 8.331593 9.348623 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999386 6.733021 7.454303 9.302721 11.181027 46 H 5.516847 4.917014 4.383085 6.004436 9.485083 47 H 9.730295 8.526098 8.819273 10.742556 13.283891 48 H 7.835135 7.195746 6.452886 8.072271 11.914033 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598093 0.000000 44 H 5.773460 4.165658 9.284028 0.000000 45 H 11.648917 9.211032 2.254678 10.087574 0.000000 46 H 8.470169 7.992485 4.791076 7.437624 4.296215 47 H 13.195935 11.108667 4.702318 11.263263 2.453246 48 H 10.512145 10.144064 6.341849 8.983140 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498794372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2529 2095. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3377 2814. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002940 -0.000002026 2 9 0.000000434 -0.000002121 -0.000000375 3 9 -0.000000260 0.000001394 0.000000449 4 8 -0.000000294 0.000001384 0.000000601 5 7 0.000000227 -0.000000944 0.000002768 6 7 0.000000099 -0.000000245 -0.000001381 7 7 -0.000000250 0.000000355 0.000003719 8 7 0.000000033 -0.000000852 0.000005071 9 7 -0.000000389 0.000002180 -0.000000798 10 6 0.000000029 0.000000102 0.000000234 11 6 0.000000152 -0.000000356 -0.000001468 12 6 0.000000183 -0.000001196 0.000001350 13 6 -0.000000045 0.000000428 0.000000269 14 6 -0.000000122 0.000001009 -0.000002592 15 6 0.000000217 -0.000001010 -0.000001602 16 6 0.000000107 -0.000000717 0.000000090 17 6 -0.000000464 0.000001890 0.000000516 18 6 0.000000335 -0.000001135 -0.000001613 19 6 0.000000042 -0.000000392 -0.000000007 20 6 -0.000000478 0.000002223 0.000000706 21 6 0.000000234 -0.000001730 0.000003851 22 6 0.000000599 -0.000002641 -0.000001990 23 6 -0.000000207 0.000001092 0.000000352 24 6 0.000000111 -0.000000462 -0.000001459 25 6 -0.000000178 0.000000216 0.000005021 26 6 0.000000241 -0.000001302 -0.000001767 27 6 -0.000000182 0.000001057 -0.000000918 28 6 0.000000171 -0.000000650 -0.000001502 29 6 -0.000000406 0.000001758 -0.000000841 30 6 -0.000000164 0.000000908 -0.000001103 31 6 -0.000000251 0.000001614 -0.000000950 32 1 0.000000287 -0.000001250 -0.000001848 33 1 0.000000224 -0.000001388 0.000001359 34 1 0.000000427 -0.000002321 0.000000989 35 1 -0.000000314 0.000001914 -0.000002273 36 1 -0.000000235 0.000001475 -0.000002557 37 1 -0.000000026 0.000000665 -0.000003788 38 1 -0.000000340 0.000001445 0.000001756 39 1 -0.000000563 0.000002767 0.000000829 40 1 0.000000269 -0.000001292 -0.000000190 41 1 -0.000000688 0.000003374 0.000000958 42 1 0.000000422 -0.000002785 0.000003553 43 1 0.000000773 -0.000003585 -0.000002128 44 1 -0.000000401 0.000001152 0.000005866 45 1 0.000000565 -0.000002487 -0.000002112 46 1 -0.000000304 0.000001730 -0.000000760 47 1 0.000000323 -0.000001286 -0.000001803 48 1 -0.000000561 0.000002956 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000001599 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 0.000000026 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.59D-11 DEPred=-2.58D-11 R= 6.16D-01 Trust test= 6.16D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.13864699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67574 0.32426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 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 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.811506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702339 2.570469 2 9 0 -3.564997 -1.114171 1.737627 3 9 0 -6.999097 -1.095562 -1.435146 4 8 0 -0.862144 0.280409 -1.255498 5 7 0 -2.126947 2.034444 0.725077 6 7 0 1.548479 -1.023541 0.234884 7 7 0 -1.823591 2.734434 -0.388038 8 7 0 -3.505503 3.733555 0.729324 9 7 0 8.645253 0.941876 -1.674426 10 6 0 -1.552604 -0.212118 -0.136555 11 6 0 -0.885705 -1.564380 0.263642 12 6 0 -1.427510 0.802198 1.023171 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803192 -2.516048 -0.930989 15 6 0 0.477801 -1.384748 0.873810 16 6 0 -3.962325 -0.889771 0.466350 17 6 0 -3.505768 -0.248697 -1.770253 18 6 0 2.649115 -0.969161 1.059425 19 6 0 -5.297604 -1.112381 0.175625 20 6 0 -4.837412 -0.458851 -2.113369 21 6 0 -3.131512 2.640540 1.374636 22 6 0 2.401409 -1.305540 2.367209 23 6 0 -5.712467 -0.887613 -1.128196 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680137 3.741451 -0.342072 26 6 0 5.121812 -0.587509 1.254832 27 6 0 4.012592 -0.151043 -0.844325 28 6 0 6.331139 -0.200187 0.703337 29 6 0 5.217099 0.237927 -1.407368 30 6 0 6.385647 0.216270 -0.634572 31 6 0 7.631336 0.616216 -1.208081 32 1 0 -1.529125 -2.009810 1.028753 33 1 0 -0.369367 1.031722 1.173161 34 1 0 -1.842808 0.403440 1.948685 35 1 0 -0.146163 -2.103348 -1.697948 36 1 0 -1.793760 -2.677184 -1.363971 37 1 0 -0.405025 -3.482872 -0.612483 38 1 0 -1.058665 1.234925 -1.317602 39 1 0 -2.798055 0.078641 -2.523534 40 1 0 -5.985817 -1.448921 0.941729 41 1 0 -5.195622 -0.296156 -3.123575 42 1 0 -3.545604 2.261301 2.298607 43 1 0 3.084232 -1.338175 3.204186 44 1 0 -2.700294 4.504343 -1.108286 45 1 0 5.100816 -0.914027 2.289272 46 1 0 3.102722 -0.136457 -1.433693 47 1 0 7.236263 -0.220319 1.300812 48 1 0 5.259447 0.559873 -2.442485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063950 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119717 4.806280 7 N 5.921069 4.728922 6.523126 2.774725 1.349457 8 N 7.144559 4.951835 6.341176 4.780280 2.188015 9 N 9.346242 12.843661 15.778279 9.539583 11.090159 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661513 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945898 3.797042 6.067252 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127380 5.861579 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124445 5.184323 6.609311 25 C 7.062640 5.355856 6.576087 4.014754 2.087750 26 C 4.699993 8.716142 12.426204 6.546967 7.726564 27 C 4.971360 8.063123 11.067903 4.911036 6.703233 28 C 6.074220 9.991928 13.530336 7.470698 8.748330 29 C 6.288586 9.425730 12.288792 6.081289 7.855560 30 C 6.761532 10.315655 13.472684 7.274624 8.810146 31 C 8.186046 11.705953 14.731983 8.500249 10.048511 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267975 3.890441 7.435181 2.589533 2.072515 34 H 3.397283 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931624 2.527982 5.188052 36 H 4.785275 3.898743 5.440784 3.102746 5.164744 37 H 3.825527 4.595562 7.061007 3.845090 5.932526 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446153 42 H 5.850913 3.421825 6.093935 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171100 6.684080 44 H 7.997372 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685660 12.661443 7.039103 7.961203 46 H 4.901271 7.447931 10.147247 3.990701 6.059913 47 H 6.773856 10.846981 14.522293 8.507035 9.648064 48 H 7.112381 9.906895 12.410765 6.241868 8.171085 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698820 12.696943 0.000000 10 C 3.226933 2.969654 4.486859 10.377526 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428667 1.545785 13 C 4.666532 3.410018 4.383517 11.818154 1.533410 14 C 3.019469 5.376203 7.008328 10.088758 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918547 2.574774 17 C 5.492392 3.693144 4.701726 12.209584 2.546597 18 C 1.376308 5.984719 7.752666 6.861463 4.433726 19 C 6.846916 5.213873 5.196279 14.214286 3.864318 20 C 6.827355 4.717728 5.237477 13.562336 3.841697 21 C 6.052012 2.196928 1.323246 12.283095 3.593648 22 C 2.313833 6.462461 7.935160 7.769895 4.806103 23 C 7.389033 5.365671 5.447593 14.484113 4.329446 24 C 2.452421 6.704196 8.605406 5.392099 5.544177 25 C 6.396814 1.322826 1.352472 11.742114 4.116343 26 C 3.741541 7.872290 9.663246 4.830549 6.828229 27 C 2.828038 6.526500 8.607452 4.831675 5.610355 28 C 4.875571 8.735142 10.594080 3.509015 7.928365 29 C 4.212727 7.539423 9.636839 3.509858 6.902637 30 C 5.068657 8.590315 10.586140 2.591064 7.965386 31 C 6.463134 9.723938 11.726062 1.162565 9.283269 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963546 2.729713 4.163201 9.454110 2.159293 34 H 4.058844 3.300632 3.916767 11.109287 2.193480 35 H 2.788123 5.285240 7.158649 9.303920 2.827150 36 H 4.057269 5.498995 6.957696 11.052917 2.764282 37 H 3.253078 6.381034 7.968076 10.129839 3.498754 38 H 3.782603 1.922947 4.052169 9.714897 1.932041 39 H 5.264602 3.544455 4.943679 11.507192 2.708017 40 H 7.579327 6.049204 5.749360 15.054182 4.727129 41 H 7.569097 5.295114 5.825797 13.971491 4.711786 42 H 6.403032 3.226026 2.152159 12.889642 4.002482 43 H 3.357720 7.319627 8.675943 7.741088 5.824844 44 H 7.100260 2.102367 2.149252 11.905172 4.950400 45 H 4.105070 8.272041 9.904655 5.631901 7.116552 46 H 2.446781 5.796893 7.957655 5.651584 4.833255 47 H 5.842281 9.678002 11.460596 3.491130 8.905632 48 H 4.842188 7.688881 9.846673 3.492782 7.233071 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429632 22 C 3.911152 4.572704 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568915 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699147 8.332878 6.603238 4.727326 27 C 5.217128 5.830173 7.057432 5.365868 4.119317 28 C 7.357797 7.829668 9.436959 7.676777 5.974430 29 C 6.579118 7.097658 8.327155 6.637410 5.504343 30 C 7.539898 8.008549 9.439469 7.696287 6.304057 31 C 8.914088 9.331440 10.738665 9.001618 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353311 6.867859 8.598605 6.913310 4.857714 46 H 4.563711 5.238345 6.214068 4.601231 3.711201 47 H 8.297504 8.728321 10.419850 8.653562 6.871320 48 H 7.042617 7.535574 8.578708 6.964301 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286967 6.822386 4.495998 4.968149 22 C 6.654566 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792710 1.469597 9.263346 9.160904 25 C 4.872963 4.317714 7.249482 5.538848 5.043200 26 C 9.123300 9.148829 2.509596 10.488299 10.514156 27 C 8.115596 7.575792 2.480454 9.415106 8.945826 28 C 10.319258 10.143261 3.778282 11.676397 11.521166 29 C 9.436331 8.743964 3.759877 10.718591 10.103323 30 C 10.464984 9.967250 4.270427 11.786437 11.340181 31 C 11.810364 11.184776 5.698907 13.117172 12.547709 32 H 2.737014 3.852671 4.305993 3.966692 4.819042 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168582 5.119715 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353743 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668797 4.780930 7.095492 4.354111 5.341678 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759224 4.866044 7.954521 6.319971 5.496432 45 H 9.244682 9.539166 2.743428 10.612916 10.879284 46 H 7.354763 6.618006 2.667357 8.608589 7.975690 47 H 11.249572 11.172443 4.654134 12.615849 12.549389 48 H 9.777722 8.828061 4.627650 11.004647 10.153456 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818873 2.537353 9.797080 0.000000 25 C 2.088739 7.657313 5.589388 7.946446 0.000000 26 C 8.862957 3.025482 11.097319 1.402697 9.064238 27 C 7.984670 3.773954 9.757044 1.402233 7.758633 28 C 9.902633 4.408293 12.201456 2.424119 9.891031 29 C 9.122029 4.955586 10.990915 2.424830 8.704934 30 C 10.024486 5.215434 12.158397 2.801036 9.731439 31 C 11.251988 6.620271 13.428514 4.229534 10.809420 32 H 4.930825 4.211480 4.838606 5.685552 6.023371 33 H 3.202863 3.816510 6.126076 4.650511 3.870171 34 H 2.644789 4.594470 5.109626 6.045813 4.134127 35 H 6.391992 4.863344 5.725939 4.887793 6.513149 36 H 6.129253 5.779494 4.314443 6.389366 6.559636 37 H 6.991320 4.636314 5.930453 5.351455 7.578925 38 H 3.677036 5.657200 5.118488 5.617435 3.140621 39 H 4.676564 7.271159 3.372597 7.414519 4.264840 40 H 5.005812 8.508708 2.162030 9.979217 6.286146 41 H 5.754879 9.427749 2.144408 9.833103 5.510598 42 H 1.081211 6.934986 5.133608 8.207316 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462062 44 H 3.134424 8.477098 6.176308 8.510964 1.081432 45 H 9.013475 2.728764 11.340497 2.164408 9.441434 46 H 7.379980 4.038001 8.852408 2.146097 7.047785 47 H 10.755498 5.068601 13.191474 3.407417 10.804151 48 H 9.450279 5.897567 11.144751 3.408387 8.807449 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072445 7.516551 8.388427 33 H 5.725525 4.966966 6.828991 6.204664 7.040106 34 H 7.068900 6.511073 8.290275 7.818745 8.626455 35 H 6.226414 4.672838 7.165447 5.859231 7.012556 36 H 7.684400 6.353357 8.742040 7.592885 8.706711 37 H 6.512751 5.538066 7.608108 6.788554 7.732876 38 H 6.938082 5.278499 7.794418 6.355099 7.544666 39 H 8.800233 7.018363 9.686724 8.094066 9.376967 40 H 11.145380 10.239271 12.382389 11.570179 12.582159 41 H 11.211814 9.487215 12.145809 10.566711 11.856792 42 H 9.183098 8.533683 10.303099 9.726935 10.555352 43 H 2.918084 4.319905 4.253430 5.319742 5.296386 44 H 9.627909 8.173441 10.343180 8.998716 10.058147 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357884 3.258344 0.000000 34 H 9.988486 2.601623 1.779663 0.000000 35 H 8.253817 3.058795 4.256965 4.739253 0.000000 36 H 9.985150 2.498109 4.714013 4.523973 1.776346 37 H 9.041038 2.475312 4.855034 4.871368 1.774353 38 H 8.712688 4.031751 2.592359 3.460473 3.481579 39 H 10.525760 4.311676 4.524648 4.584619 3.532025 40 H 13.939632 4.492691 6.144238 4.648626 6.441873 41 H 13.001246 5.798416 6.596812 6.120344 5.549360 42 H 11.829081 4.890920 3.587056 2.544328 6.824867 43 H 6.630528 5.144576 4.654978 5.374498 5.920461 44 H 11.039479 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837087 5.912237 7.075707 6.696506 46 H 4.596278 5.570197 4.496191 6.015832 3.807065 47 H 2.674027 8.950325 7.709054 9.123505 8.187708 48 H 2.674470 8.045959 6.706645 8.351578 6.071877 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939456 6.139852 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345640 4.643436 43 H 6.815850 5.598357 6.650640 8.331593 9.348624 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999380 6.733010 7.454310 9.302723 11.181029 46 H 5.516855 4.917028 4.383071 6.004431 9.485080 47 H 9.730291 8.526091 8.819278 10.742558 13.283893 48 H 7.835142 7.195757 6.452875 8.072267 11.914030 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598093 0.000000 44 H 5.773460 4.165658 9.284028 0.000000 45 H 11.648918 9.211046 2.254680 10.087589 0.000000 46 H 8.470166 7.992468 4.791074 7.437601 4.296215 47 H 13.195936 11.108676 4.702318 11.263275 2.453246 48 H 10.512142 10.144049 6.341848 8.983118 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499323848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3355 2823. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2828 2534. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002933 -0.000002026 2 9 0.000000431 -0.000002123 -0.000000378 3 9 -0.000000289 0.000001389 0.000000439 4 8 -0.000000290 0.000001384 0.000000611 5 7 0.000000143 -0.000000936 0.000002871 6 7 0.000000075 -0.000000244 -0.000001418 7 7 -0.000000196 0.000000354 0.000003672 8 7 0.000000051 -0.000000935 0.000005119 9 7 -0.000000362 0.000002184 -0.000000811 10 6 -0.000000014 0.000000079 0.000000222 11 6 0.000000122 -0.000000350 -0.000001473 12 6 0.000000199 -0.000001223 0.000001341 13 6 -0.000000091 0.000000420 0.000000268 14 6 -0.000000128 0.000001009 -0.000002592 15 6 0.000000235 -0.000001012 -0.000001595 16 6 0.000000138 -0.000000693 0.000000016 17 6 -0.000000408 0.000001887 0.000000595 18 6 0.000000287 -0.000001145 -0.000001594 19 6 0.000000076 -0.000000396 0.000000027 20 6 -0.000000465 0.000002233 0.000000680 21 6 0.000000235 -0.000001708 0.000003829 22 6 0.000000581 -0.000002656 -0.000001943 23 6 -0.000000218 0.000001084 0.000000377 24 6 0.000000120 -0.000000460 -0.000001458 25 6 -0.000000209 0.000000274 0.000005004 26 6 0.000000342 -0.000001280 -0.000001739 27 6 -0.000000156 0.000001079 -0.000001008 28 6 0.000000185 -0.000000587 -0.000001661 29 6 -0.000000241 0.000001747 -0.000000766 30 6 -0.000000090 0.000000926 -0.000001133 31 6 -0.000000504 0.000001536 -0.000000835 32 1 0.000000300 -0.000001248 -0.000001853 33 1 0.000000232 -0.000001379 0.000001362 34 1 0.000000431 -0.000002313 0.000000980 35 1 -0.000000314 0.000001913 -0.000002274 36 1 -0.000000225 0.000001476 -0.000002553 37 1 -0.000000025 0.000000664 -0.000003788 38 1 -0.000000337 0.000001451 0.000001750 39 1 -0.000000571 0.000002770 0.000000827 40 1 0.000000264 -0.000001295 -0.000000194 41 1 -0.000000698 0.000003377 0.000000946 42 1 0.000000442 -0.000002771 0.000003508 43 1 0.000000778 -0.000003584 -0.000002127 44 1 -0.000000395 0.000001151 0.000005865 45 1 0.000000547 -0.000002469 -0.000002091 46 1 -0.000000323 0.000001705 -0.000000764 47 1 0.000000280 -0.000001270 -0.000001797 48 1 -0.000000581 0.000002920 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005865 RMS 0.000001597 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 0.000000019 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= -4.09D-12 DEPred=-3.81D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.71241796D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 -0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 0.00000 0.00000 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2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 0.00000 0.00000 3.13423 D5 -2.80787 0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 0.00000 0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 -0.00000 -0.00000 3.10425 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00000 -0.00000 -0.98690 D11 1.09876 -0.00000 0.00000 -0.00000 -0.00000 1.09876 D12 -3.12427 -0.00000 0.00000 -0.00000 -0.00000 -3.12427 D13 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 D14 -2.08959 0.00000 0.00000 -0.00000 -0.00000 -2.08959 D15 -0.02944 -0.00000 0.00000 -0.00000 -0.00000 -0.02944 D16 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00569 D17 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D18 -3.10441 -0.00000 0.00000 0.00000 0.00000 -3.10441 D19 0.04457 -0.00000 0.00000 0.00000 0.00000 0.04457 D20 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D21 -3.12261 -0.00000 0.00000 -0.00000 -0.00000 -3.12261 D22 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D23 -3.13490 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D26 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D27 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D30 -0.92046 -0.00000 0.00000 -0.00000 -0.00000 -0.92046 D31 1.24678 0.00000 0.00000 -0.00000 -0.00000 1.24678 D32 -2.98774 -0.00000 0.00000 -0.00000 -0.00000 -2.98774 D33 -2.99102 -0.00000 0.00000 -0.00000 -0.00000 -2.99102 D34 -0.82378 0.00000 0.00000 -0.00000 -0.00000 -0.82378 D35 1.22488 -0.00000 0.00000 -0.00000 -0.00000 1.22488 D36 1.17607 -0.00000 0.00000 -0.00000 -0.00000 1.17607 D37 -2.93987 0.00000 0.00000 -0.00000 -0.00000 -2.93987 D38 -0.89121 -0.00000 0.00000 -0.00000 -0.00000 -0.89121 D39 1.16809 -0.00000 0.00000 0.00000 0.00000 1.16809 D40 -0.91639 -0.00000 0.00000 0.00000 0.00000 -0.91638 D41 -3.01735 0.00000 0.00000 0.00000 0.00000 -3.01735 D42 -3.06381 -0.00000 0.00000 -0.00000 -0.00000 -3.06381 D43 1.13490 -0.00000 0.00000 0.00000 0.00000 1.13490 D44 -0.96607 0.00000 0.00000 -0.00000 -0.00000 -0.96607 D45 -0.95781 0.00000 0.00000 0.00000 0.00000 -0.95781 D46 -3.04228 -0.00000 0.00000 0.00000 0.00000 -3.04228 D47 1.13994 0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 -0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 -0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98315 0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 -0.00000 0.00000 -0.00000 -0.00000 1.12620 D55 -0.97610 -0.00000 0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 -0.00000 0.00000 -0.00000 -0.00000 -3.06537 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02295 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 -0.00000 -0.00000 1.06339 D62 -1.02588 -0.00000 0.00000 -0.00000 -0.00000 -1.02589 D63 1.92459 -0.00000 0.00000 -0.00001 -0.00001 1.92459 D64 -1.24467 -0.00000 0.00000 -0.00001 -0.00001 -1.24467 D65 -2.17972 -0.00000 0.00000 -0.00001 -0.00001 -2.17972 D66 0.93421 -0.00000 0.00000 -0.00001 -0.00001 0.93420 D67 -0.11354 -0.00000 0.00000 -0.00001 -0.00001 -0.11355 D68 3.00038 -0.00000 0.00000 -0.00001 -0.00001 3.00037 D69 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D70 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D71 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D72 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D73 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00782 0.00000 0.00000 -0.00000 -0.00000 0.00782 D75 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12935 -0.00000 0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13870 D78 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D79 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D82 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13672 -0.00000 0.00000 -0.00001 -0.00001 -3.13673 D87 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D88 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D89 -3.05755 -0.00000 0.00000 -0.00004 -0.00004 -3.05758 D90 0.08452 -0.00000 0.00000 -0.00004 -0.00004 0.08448 D91 0.08758 -0.00000 0.00000 -0.00004 -0.00004 0.08754 D92 -3.05354 -0.00000 0.00000 -0.00004 -0.00004 -3.05358 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-4.508597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702335 2.570466 2 9 0 -3.564998 -1.114183 1.737621 3 9 0 -6.999095 -1.095560 -1.435155 4 8 0 -0.862145 0.280421 -1.255492 5 7 0 -2.126954 2.034443 0.725091 6 7 0 1.548481 -1.023540 0.234880 7 7 0 -1.823597 2.734439 -0.388020 8 7 0 -3.505514 3.733549 0.729344 9 7 0 8.645260 0.941853 -1.674433 10 6 0 -1.552605 -0.212114 -0.136553 11 6 0 -0.885703 -1.564377 0.263637 12 6 0 -1.427514 0.802196 1.023178 13 6 0 -3.028601 -0.454407 -0.474305 14 6 0 -0.803189 -2.516038 -0.931000 15 6 0 0.477802 -1.384746 0.873805 16 6 0 -3.962325 -0.889775 0.466345 17 6 0 -3.505767 -0.248686 -1.770254 18 6 0 2.649116 -0.969158 1.059423 19 6 0 -5.297603 -1.112386 0.175617 20 6 0 -4.837411 -0.458841 -2.113372 21 6 0 -3.131522 2.640531 1.374651 22 6 0 2.401409 -1.305537 2.367206 23 6 0 -5.712466 -0.887611 -1.128202 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680146 3.741454 -0.342050 26 6 0 5.121806 -0.587463 1.254844 27 6 0 4.012604 -0.151093 -0.844342 28 6 0 6.331134 -0.200148 0.703348 29 6 0 5.217113 0.237870 -1.407387 30 6 0 6.385652 0.216259 -0.634577 31 6 0 7.631342 0.616198 -1.208087 32 1 0 -1.529123 -2.009812 1.028745 33 1 0 -0.369372 1.031721 1.173171 34 1 0 -1.842812 0.403432 1.948690 35 1 0 -0.146161 -2.103333 -1.697956 36 1 0 -1.793757 -2.677175 -1.363982 37 1 0 -0.405019 -3.482863 -0.612499 38 1 0 -1.058667 1.234937 -1.317591 39 1 0 -2.798055 0.078658 -2.523532 40 1 0 -5.985816 -1.448932 0.941719 41 1 0 -5.195620 -0.296140 -3.123576 42 1 0 -3.545615 2.261285 2.298618 43 1 0 3.084231 -1.338174 3.204184 44 1 0 -2.700304 4.504350 -1.108260 45 1 0 5.100803 -0.913938 2.289297 46 1 0 3.102740 -0.136541 -1.433721 47 1 0 7.236251 -0.220244 1.300834 48 1 0 5.259467 0.559777 -2.442515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600762 4.267208 6.291881 0.000000 5 N 5.063942 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709493 3.119719 4.806286 7 N 5.921061 4.728923 6.523126 2.774725 1.349457 8 N 7.144551 4.951835 6.341172 4.780279 2.188015 9 N 9.346243 12.843667 15.778281 9.539589 11.090178 10 C 3.853425 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661505 2.958339 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915807 4.088315 6.376612 2.815840 5.020145 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387395 5.651924 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945890 3.797042 6.067249 4.199743 1.341055 22 C 1.710911 6.002583 10.142559 5.127376 5.861576 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631324 11.124446 5.184325 6.609318 25 C 7.062632 5.355856 6.576086 4.014754 2.087750 26 C 4.699993 8.716138 12.426202 6.546959 7.726548 27 C 4.971361 8.063134 11.067908 4.911052 6.703272 28 C 6.074220 9.991927 13.530335 7.470693 8.748320 29 C 6.288587 9.425740 12.288797 6.081304 7.855599 30 C 6.761533 10.315660 13.472686 7.274628 8.810162 31 C 8.186047 11.705958 14.731985 8.500254 10.048529 32 H 2.768402 2.334404 6.068546 3.302691 4.099464 33 H 3.267967 3.890441 7.435181 2.589533 2.072515 34 H 3.397276 2.305131 6.347018 3.353151 2.058671 35 H 4.379797 4.946722 6.931621 2.527982 5.188052 36 H 4.785277 3.898741 5.440782 3.102748 5.164744 37 H 3.825533 4.595561 7.061007 3.845090 5.932526 38 H 5.197538 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850846 40 H 6.934186 2.570190 2.607899 5.836986 5.203042 41 H 8.351359 5.192241 2.596606 4.754069 5.446152 42 H 5.850906 3.421824 6.093931 4.874067 2.130738 43 H 2.446362 6.812725 11.102062 6.171097 6.684077 44 H 7.997364 6.357251 7.067210 4.608913 3.128953 45 H 4.430975 8.685651 12.661439 7.039089 7.961165 46 H 4.901272 7.447948 10.147256 3.990732 6.059979 47 H 6.773856 10.846976 14.522290 8.507026 9.648041 48 H 7.112382 9.906910 12.410772 6.241891 8.171143 6 7 8 9 10 6 N 0.000000 7 N 5.087369 0.000000 8 N 6.958252 2.252903 0.000000 9 N 7.607399 10.698840 12.696969 0.000000 10 C 3.226935 2.969654 4.486858 10.377532 0.000000 11 C 2.493709 4.447934 5.928601 10.043732 1.559976 12 C 3.579284 2.425268 3.605171 10.428681 1.545785 13 C 4.666534 3.410018 4.383515 11.818159 1.533410 14 C 3.019467 5.376204 7.008327 10.088751 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294068 4.653276 12.918552 2.574774 17 C 5.492394 3.693143 4.701722 12.209588 2.546597 18 C 1.376308 5.984721 7.752670 6.861463 4.433727 19 C 6.846918 5.213873 5.196277 14.214289 3.864318 20 C 6.827356 4.717728 5.237473 13.562339 3.841697 21 C 6.052018 2.196928 1.323246 12.283119 3.593647 22 C 2.313833 6.462456 7.935157 7.769896 4.806101 23 C 7.389034 5.365671 5.447590 14.484116 4.329446 24 C 2.452421 6.704203 8.605415 5.392099 5.544180 25 C 6.396820 1.322826 1.352472 11.742139 4.116342 26 C 3.741542 7.872271 9.663227 4.830548 6.828224 27 C 2.828036 6.526543 8.607499 4.831675 5.610370 28 C 4.875572 8.735131 10.594069 3.509015 7.928362 29 C 4.212725 7.539466 9.636888 3.509857 6.902650 30 C 5.068657 8.590331 10.586160 2.591064 7.965392 31 C 6.463134 9.723957 11.726086 1.162565 9.283274 32 H 3.327852 4.960025 6.081280 10.933323 2.142473 33 H 2.963554 2.729713 4.163201 9.454127 2.159293 34 H 4.058850 3.300632 3.916767 11.109301 2.193480 35 H 2.788122 5.285240 7.158648 9.303913 2.827149 36 H 4.057268 5.498996 6.957694 11.052910 2.764283 37 H 3.253073 6.381034 7.968075 10.129825 3.498754 38 H 3.782606 1.922947 4.052168 9.714908 1.932041 39 H 5.264604 3.544454 4.943676 11.507195 2.708018 40 H 7.579328 6.049204 5.749358 15.054185 4.727129 41 H 7.569098 5.295113 5.825792 13.971493 4.711786 42 H 6.403039 3.226026 2.152160 12.889665 4.002481 43 H 3.357720 7.319623 8.675941 7.741090 5.824842 44 H 7.100265 2.102367 2.149252 11.905199 4.950400 45 H 4.105073 8.272000 9.904609 5.631900 7.116540 46 H 2.446778 5.796966 7.957731 5.651584 4.833280 47 H 5.842283 9.677976 11.460567 3.491130 8.905624 48 H 4.842185 7.688947 9.846747 3.492782 7.233091 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671854 4.444989 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894824 2.531137 3.606643 6.109612 5.429633 22 C 3.911152 4.572701 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568921 7.040525 5.325685 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166605 6.699135 8.332874 6.603247 4.727328 27 C 5.217126 5.830204 7.057443 5.365849 4.119316 28 C 7.357799 7.829662 9.436956 7.676783 5.974431 29 C 6.579117 7.097688 8.327165 6.637393 5.504343 30 C 7.539898 8.008561 9.439473 7.696282 6.304057 31 C 8.914087 9.331454 10.738670 9.001611 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230453 3.120609 35 H 2.164542 4.181930 3.539030 1.090978 2.742199 36 H 2.170719 4.235409 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612968 6.464293 41 H 5.626457 5.709688 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915532 6.385464 5.613512 43 H 4.945540 5.449203 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353316 6.867830 8.598597 6.913331 4.857717 46 H 4.563707 5.238396 6.214086 4.601197 3.711199 47 H 8.297507 8.728305 10.419844 8.653574 6.871322 48 H 7.042614 7.535617 8.578723 6.964274 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286964 6.822390 4.495996 4.968146 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913193 7.792712 1.469597 9.263348 9.160905 25 C 4.872962 4.317712 7.249485 5.538847 5.043198 26 C 9.123297 9.148825 2.509597 10.488297 10.514153 27 C 8.115605 7.575800 2.480454 9.415114 8.945832 28 C 10.319256 10.143258 3.778283 11.676395 11.521164 29 C 9.436341 8.743972 3.759877 10.718598 10.103330 30 C 10.464988 9.967252 4.270428 11.786440 11.340183 31 C 11.810368 11.184779 5.698907 13.117175 12.547711 32 H 2.737014 3.852672 4.305994 3.966692 4.819043 33 H 4.135343 4.487780 3.623221 5.466240 5.743388 34 H 2.891723 4.125678 4.780399 4.168582 5.119715 35 H 4.551926 3.838215 4.086939 5.570423 4.988461 36 H 3.353741 2.998932 5.341285 4.134715 3.840107 37 H 4.532377 4.627627 4.294389 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668794 4.780927 7.095496 4.354108 5.341674 43 H 7.573029 8.328270 2.219346 8.915062 9.581338 44 H 5.759224 4.866042 7.954523 6.319971 5.496430 45 H 9.244675 9.539159 2.743430 10.612911 10.879278 46 H 7.354778 6.618021 2.667357 8.608602 7.975701 47 H 11.249567 11.172437 4.654134 12.615845 12.549384 48 H 9.777736 8.828074 4.627650 11.004658 10.153466 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037195 8.844631 0.000000 24 C 7.818882 2.537353 9.797082 0.000000 25 C 2.088739 7.657309 5.589386 7.946454 0.000000 26 C 8.862941 3.025482 11.097317 1.402697 9.064218 27 C 7.984712 3.773955 9.757050 1.402233 7.758680 28 C 9.902624 4.408293 12.201454 2.424119 9.891018 29 C 9.122072 4.955587 10.990921 2.424830 8.704983 30 C 10.024505 5.215435 12.158399 2.801036 9.731458 31 C 11.252009 6.620272 13.428516 4.229534 10.809442 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202863 3.816506 6.126076 4.650519 3.870171 34 H 2.644789 4.594468 5.109626 6.045819 4.134127 35 H 6.391990 4.863347 5.725936 4.887791 6.513148 36 H 6.129251 5.779496 4.314442 6.389364 6.559636 37 H 6.991319 4.636317 5.930453 5.351450 7.578925 38 H 3.677035 5.657196 5.118488 5.617438 3.140621 39 H 4.676561 7.271158 3.372597 7.414520 4.264837 40 H 5.005811 8.508708 2.162030 9.979219 6.286145 41 H 5.754875 9.427747 2.144408 9.833104 5.510595 42 H 1.081211 6.934984 5.133604 8.207325 3.148502 43 H 7.603477 1.080668 9.816030 2.946979 8.462059 44 H 3.134424 8.477094 6.176307 8.510972 1.081432 45 H 9.013434 2.728763 11.340493 2.164408 9.441389 46 H 7.380048 4.038003 8.852418 2.146097 7.047863 47 H 10.755473 5.068601 13.191470 3.407417 10.804122 48 H 9.450343 5.897568 11.144760 3.408387 8.807524 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725510 4.967004 6.828983 6.204699 7.040120 34 H 7.068889 6.511100 8.290270 7.818772 8.626467 35 H 6.226425 4.672818 7.165454 5.859212 7.012551 36 H 7.684410 6.353341 8.742046 7.592869 8.706706 37 H 6.512765 5.538036 7.608116 6.788525 7.732865 38 H 6.938070 5.278526 7.794410 6.355125 7.544674 39 H 8.800229 7.018372 9.686721 8.094074 9.376970 40 H 11.145378 10.239278 12.382388 11.570187 12.582162 41 H 11.211811 9.487220 12.145807 10.566716 11.856793 42 H 9.183083 8.533724 10.303092 9.726976 10.555370 43 H 2.918083 4.319908 4.253430 5.319745 5.296389 44 H 9.627888 8.173490 10.343166 8.998767 10.058166 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357900 3.258344 0.000000 34 H 9.988499 2.601623 1.779663 0.000000 35 H 8.253810 3.058795 4.256966 4.739253 0.000000 36 H 9.985144 2.498108 4.714014 4.523973 1.776346 37 H 9.041025 2.475313 4.855035 4.871368 1.774353 38 H 8.712698 4.031751 2.592358 3.460473 3.481579 39 H 10.525762 4.311677 4.524648 4.584619 3.532025 40 H 13.939636 4.492691 6.144238 4.648626 6.441871 41 H 13.001247 5.798417 6.596812 6.120344 5.549358 42 H 11.829102 4.890919 3.587057 2.544328 6.824865 43 H 6.630531 5.144576 4.654975 5.374496 5.920463 44 H 11.039502 6.955053 4.764170 5.186305 7.108647 45 H 4.580027 6.837093 5.912203 7.075681 6.696528 46 H 4.596277 5.570192 4.496253 6.015876 3.807027 47 H 2.674027 8.950328 7.709035 9.123490 8.187722 48 H 2.674470 8.045955 6.706695 8.351616 6.071848 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814774 0.000000 39 H 3.154011 4.697137 2.411793 0.000000 40 H 4.939453 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393124 7.164718 4.507246 5.345637 4.643433 43 H 6.815851 5.598359 6.650636 8.331592 9.348623 44 H 7.243032 8.325244 3.664403 4.647505 7.102012 45 H 7.999400 6.733043 7.454286 9.302716 11.181024 46 H 5.516826 4.916976 4.383121 6.004447 9.485091 47 H 9.730303 8.526109 8.819262 10.742552 13.283889 48 H 7.835117 7.195714 6.452916 8.072280 11.914040 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472932 7.598092 0.000000 44 H 5.773457 4.165658 9.284024 0.000000 45 H 11.648914 9.211008 2.254674 10.087542 0.000000 46 H 8.470175 7.992531 4.791078 7.437682 4.296215 47 H 13.195931 11.108654 4.702317 11.263243 2.453245 48 H 10.512150 10.144109 6.341852 8.983198 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497451816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2432 761. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002978 -0.000002073 2 9 0.000000421 -0.000002127 -0.000000364 3 9 -0.000000299 0.000001384 0.000000444 4 8 -0.000000287 0.000001342 0.000000594 5 7 -0.000000021 -0.000000878 0.000002970 6 7 0.000000139 -0.000000239 -0.000001460 7 7 -0.000000105 0.000000351 0.000003563 8 7 0.000000038 -0.000001040 0.000005215 9 7 -0.000000442 0.000002163 -0.000000782 10 6 -0.000000003 0.000000062 0.000000213 11 6 0.000000089 -0.000000350 -0.000001478 12 6 0.000000227 -0.000001224 0.000001333 13 6 -0.000000129 0.000000427 0.000000170 14 6 -0.000000125 0.000000982 -0.000002617 15 6 0.000000254 -0.000000981 -0.000001496 16 6 0.000000103 -0.000000693 -0.000000004 17 6 -0.000000348 0.000001881 0.000000672 18 6 0.000000169 -0.000001191 -0.000001648 19 6 0.000000131 -0.000000393 0.000000083 20 6 -0.000000489 0.000002227 0.000000681 21 6 0.000000257 -0.000001695 0.000003854 22 6 0.000000609 -0.000002613 -0.000001870 23 6 -0.000000221 0.000001096 0.000000343 24 6 0.000000182 -0.000000455 -0.000001420 25 6 -0.000000203 0.000000296 0.000005003 26 6 0.000000343 -0.000001303 -0.000001712 27 6 -0.000000214 0.000001097 -0.000001047 28 6 0.000000140 -0.000000654 -0.000001511 29 6 -0.000000345 0.000001762 -0.000000818 30 6 -0.000000152 0.000000915 -0.000001132 31 6 -0.000000220 0.000001622 -0.000000949 32 1 0.000000324 -0.000001240 -0.000001851 33 1 0.000000238 -0.000001368 0.000001373 34 1 0.000000428 -0.000002310 0.000000968 35 1 -0.000000318 0.000001916 -0.000002265 36 1 -0.000000212 0.000001486 -0.000002544 37 1 -0.000000034 0.000000668 -0.000003783 38 1 -0.000000345 0.000001469 0.000001756 39 1 -0.000000567 0.000002765 0.000000835 40 1 0.000000251 -0.000001296 -0.000000199 41 1 -0.000000706 0.000003376 0.000000930 42 1 0.000000462 -0.000002733 0.000003445 43 1 0.000000780 -0.000003586 -0.000002136 44 1 -0.000000390 0.000001157 0.000005845 45 1 0.000000545 -0.000002482 -0.000002113 46 1 -0.000000318 0.000001723 -0.000000756 47 1 0.000000316 -0.000001285 -0.000001792 48 1 -0.000000579 0.000002949 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005845 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000020 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 3.64D-12 DEPred=-4.51D-12 R=-8.07D-01 Trust test=-8.07D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.40855875D-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= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000037 0.000004 NO Predicted change in Energy=-7.782800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702351 2.570467 2 9 0 -3.564996 -1.114166 1.737630 3 9 0 -6.999101 -1.095558 -1.435137 4 8 0 -0.862145 0.280401 -1.255503 5 7 0 -2.126941 2.034444 0.725070 6 7 0 1.548477 -1.023543 0.234885 7 7 0 -1.823585 2.734429 -0.388049 8 7 0 -3.505490 3.733561 0.729316 9 7 0 8.645247 0.941895 -1.674418 10 6 0 -1.552604 -0.212122 -0.136558 11 6 0 -0.885706 -1.564384 0.263642 12 6 0 -1.427506 0.802197 1.023165 13 6 0 -3.028602 -0.454413 -0.474304 14 6 0 -0.803195 -2.516054 -0.930987 15 6 0 0.477799 -1.384753 0.873810 16 6 0 -3.962325 -0.889768 0.466353 17 6 0 -3.505770 -0.248702 -1.770253 18 6 0 2.649113 -0.969166 1.059425 19 6 0 -5.297605 -1.112376 0.175631 20 6 0 -4.837416 -0.458854 -2.113366 21 6 0 -3.131501 2.640546 1.374630 22 6 0 2.401409 -1.305550 2.367208 23 6 0 -5.712470 -0.887611 -1.128190 24 6 0 3.944250 -0.567406 0.492922 25 6 0 -2.680127 3.741450 -0.342083 26 6 0 5.121812 -0.587520 1.254830 27 6 0 4.012587 -0.151026 -0.844319 28 6 0 6.331138 -0.200194 0.703337 29 6 0 5.217093 0.237948 -1.407360 30 6 0 6.385643 0.216280 -0.634567 31 6 0 7.631331 0.616231 -1.208075 32 1 0 -1.529127 -2.009811 1.028754 33 1 0 -0.369362 1.031719 1.173154 34 1 0 -1.842803 0.403442 1.948680 35 1 0 -0.146164 -2.103358 -1.697946 36 1 0 -1.793763 -2.677189 -1.363969 37 1 0 -0.405031 -3.482879 -0.612479 38 1 0 -1.058664 1.234917 -1.317609 39 1 0 -2.798058 0.078633 -2.523535 40 1 0 -5.985818 -1.448912 0.941737 41 1 0 -5.195627 -0.296161 -3.123571 42 1 0 -3.545591 2.261311 2.298603 43 1 0 3.084232 -1.338187 3.204185 44 1 0 -2.700284 4.504340 -1.108299 45 1 0 5.100818 -0.914053 2.289265 46 1 0 3.102715 -0.136432 -1.433685 47 1 0 7.236263 -0.220335 1.300809 48 1 0 5.259438 0.559907 -2.442473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600772 4.267208 6.291880 0.000000 5 N 5.063957 3.606526 6.180724 2.932413 0.000000 6 N 2.560063 5.330484 8.709492 3.119716 4.806274 7 N 5.921077 4.728922 6.523125 2.774725 1.349457 8 N 7.144566 4.951837 6.341180 4.780281 2.188015 9 N 9.346241 12.843655 15.778279 9.539579 11.090141 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661519 2.958339 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088319 6.376615 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016979 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744753 3.652473 18 C 2.535535 6.252691 9.966286 4.387396 5.651916 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945904 3.797045 6.067256 4.199745 1.341055 22 C 1.710911 6.002581 10.142559 5.127383 5.861581 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631318 11.124445 5.184322 6.609302 25 C 7.062648 5.355857 6.576089 4.014755 2.087749 26 C 4.699993 8.716139 12.426204 6.546969 7.726562 27 C 4.971360 8.063117 11.067903 4.911030 6.703213 28 C 6.074220 9.991925 13.530336 7.470699 8.748324 29 C 6.288586 9.425723 12.288792 6.081283 7.855539 30 C 6.761531 10.315650 13.472684 7.274621 8.810132 31 C 8.186046 11.705947 14.731983 8.500245 10.048495 32 H 2.768400 2.334405 6.068544 3.302691 4.099465 33 H 3.267983 3.890441 7.435181 2.589534 2.072515 34 H 3.397289 2.305130 6.347017 3.353151 2.058671 35 H 4.379790 4.946725 6.931628 2.527982 5.188053 36 H 4.785272 3.898746 5.440787 3.102743 5.164744 37 H 3.825522 4.595562 7.061008 3.845089 5.932527 38 H 5.197550 4.597214 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323010 3.850848 40 H 6.934186 2.570191 2.607898 5.836987 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850919 3.421829 6.093941 4.874070 2.130738 43 H 2.446363 6.812723 11.102062 6.171105 6.684084 44 H 7.997380 6.357252 7.067213 4.608914 3.128953 45 H 4.430974 8.685659 12.661443 7.039107 7.961208 46 H 4.901271 7.447924 10.147246 3.990691 6.059886 47 H 6.773856 10.846979 14.522294 8.507037 9.648062 48 H 7.112381 9.906887 12.410764 6.241859 8.171057 6 7 8 9 10 6 N 0.000000 7 N 5.087357 0.000000 8 N 6.958238 2.252903 0.000000 9 N 7.607399 10.698802 12.696918 0.000000 10 C 3.226930 2.969654 4.486860 10.377520 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579272 2.425268 3.605171 10.428653 1.545785 13 C 4.666531 3.410017 4.383520 11.818151 1.533410 14 C 3.019472 5.376203 7.008330 10.088764 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294068 4.653280 12.918543 2.574774 17 C 5.492392 3.693143 4.701729 12.209583 2.546597 18 C 1.376308 5.984716 7.752660 6.861462 4.433725 19 C 6.846915 5.213872 5.196282 14.214283 3.864318 20 C 6.827356 4.717728 5.237481 13.562336 3.841697 21 C 6.052005 2.196928 1.323246 12.283073 3.593650 22 C 2.313833 6.462464 7.935161 7.769894 4.806105 23 C 7.389033 5.365670 5.447598 14.484112 4.329446 24 C 2.452421 6.704188 8.605394 5.392099 5.544175 25 C 6.396808 1.322826 1.352472 11.742092 4.116344 26 C 3.741540 7.872289 9.663241 4.830548 6.828229 27 C 2.828039 6.526480 8.607428 4.831674 5.610348 28 C 4.875571 8.735138 10.594071 3.509015 7.928363 29 C 4.212727 7.539401 9.636812 3.509857 6.902630 30 C 5.068657 8.590301 10.586120 2.591064 7.965382 31 C 6.463134 9.723921 11.726039 1.162565 9.283264 32 H 3.327853 4.960026 6.081282 10.933325 2.142472 33 H 2.963538 2.729714 4.163200 9.454095 2.159293 34 H 4.058838 3.300632 3.916767 11.109274 2.193479 35 H 2.788125 5.285240 7.158651 9.303925 2.827150 36 H 4.057271 5.498993 6.957698 11.052921 2.764281 37 H 3.253084 6.381034 7.968078 10.129850 3.498754 38 H 3.782601 1.922947 4.052169 9.714889 1.932041 39 H 5.264603 3.544454 4.943683 11.507191 2.708017 40 H 7.579326 6.049203 5.749363 15.054178 4.727130 41 H 7.569098 5.295113 5.825801 13.971492 4.711786 42 H 6.403025 3.226026 2.152159 12.889619 4.002484 43 H 3.357720 7.319632 8.675945 7.741087 5.824846 44 H 7.100254 2.102367 2.149253 11.905149 4.950401 45 H 4.105069 8.272048 9.904659 5.631901 7.116554 46 H 2.446782 5.796864 7.957624 5.651584 4.833245 47 H 5.842281 9.678002 11.460591 3.491130 8.905632 48 H 4.842188 7.688851 9.846638 3.492781 7.233062 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486171 17 C 3.568261 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444982 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742191 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606648 6.109616 5.429631 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524920 24 C 4.937105 5.568907 7.040522 5.325691 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166603 6.699145 8.332878 6.603237 4.727326 27 C 5.217129 5.830158 7.057428 5.365876 4.119317 28 C 7.357797 7.829663 9.436958 7.676778 5.974430 29 C 6.579119 7.097642 8.327151 6.637419 5.504344 30 C 7.539898 8.008538 9.439466 7.696292 6.304057 31 C 8.914088 9.331428 10.738662 9.001623 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230452 3.120606 35 H 2.164542 4.181929 3.539035 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718562 38 H 3.219683 2.408841 2.728673 3.779488 3.745091 39 H 3.758317 3.870535 2.129938 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612973 6.464292 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084486 2.870895 3.915539 6.385468 5.613509 43 H 4.945540 5.449208 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979283 45 H 6.353310 6.867862 8.598607 6.913306 4.857713 46 H 4.563712 5.238324 6.214062 4.601243 3.711202 47 H 8.297504 8.728319 10.419850 8.653562 6.871320 48 H 7.042618 7.535554 8.578703 6.964312 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638460 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738763 4.286971 6.822380 4.496002 4.968153 22 C 6.654565 7.289052 1.372883 8.007193 8.555292 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913188 7.792710 1.469597 9.263344 9.160905 25 C 4.872964 4.317716 7.249478 5.538849 5.043202 26 C 9.123299 9.148830 2.509596 10.488298 10.514158 27 C 8.115591 7.575790 2.480455 9.415103 8.945825 28 C 10.319256 10.143261 3.778282 11.676395 11.521168 29 C 9.436327 8.743962 3.759877 10.718587 10.103323 30 C 10.464981 9.967249 4.270427 11.786435 11.340181 31 C 11.810360 11.184775 5.698906 13.117169 12.547709 32 H 2.737014 3.852670 4.305993 3.966691 4.819041 33 H 4.135343 4.487780 3.623213 5.466239 5.743389 34 H 2.891722 4.125677 4.780391 4.168581 5.119714 35 H 4.551931 3.838220 4.086938 5.570429 4.988468 36 H 3.353746 2.998930 5.341286 4.134721 3.840108 37 H 4.532378 4.627627 4.294394 5.493422 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148514 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668801 4.780935 7.095485 4.354116 5.341683 43 H 7.573029 8.328273 2.219346 8.915062 9.581340 44 H 5.759225 4.866045 7.954517 6.319973 5.496434 45 H 9.244683 9.539169 2.743428 10.612916 10.879286 46 H 7.354757 6.618003 2.667358 8.608585 7.975688 47 H 11.249571 11.172444 4.654133 12.615848 12.549391 48 H 9.777717 8.828058 4.627650 11.004643 10.153455 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037202 8.844632 0.000000 24 C 7.818862 2.537353 9.797080 0.000000 25 C 2.088739 7.657315 5.589389 7.946436 0.000000 26 C 8.862953 3.025482 11.097320 1.402697 9.064236 27 C 7.984648 3.773953 9.757042 1.402233 7.758611 28 C 9.902624 4.408293 12.201456 2.424119 9.891024 29 C 9.122004 4.955585 10.990913 2.424830 8.704909 30 C 10.024468 5.215433 12.158396 2.801036 9.731422 31 C 11.251967 6.620270 13.428513 4.229534 10.809399 32 H 4.930827 4.211479 4.838605 5.685552 6.023371 33 H 3.202862 3.816512 6.126076 4.650502 3.870170 34 H 2.644789 4.594470 5.109625 6.045805 4.134127 35 H 6.391994 4.863342 5.725943 4.887795 6.513150 36 H 6.129255 5.779494 4.314446 6.389368 6.559636 37 H 6.991322 4.636313 5.930454 5.351461 7.578926 38 H 3.677036 5.657204 5.118488 5.617432 3.140621 39 H 4.676567 7.271161 3.372597 7.414519 4.264842 40 H 5.005816 8.508707 2.162030 9.979215 6.286147 41 H 5.754883 9.427750 2.144408 9.833104 5.510600 42 H 1.081211 6.934985 5.133613 8.207304 3.148501 43 H 7.603480 1.080668 9.816031 2.946978 8.462066 44 H 3.134424 8.477101 6.176309 8.510955 1.081432 45 H 9.013478 2.728764 11.340498 2.164408 9.441441 46 H 7.379951 4.038001 8.852406 2.146097 7.047754 47 H 10.755493 5.068601 13.191474 3.407417 10.804149 48 H 9.450248 5.897566 11.144749 3.408387 8.807415 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725522 4.966947 6.828985 6.204644 7.040092 34 H 7.068897 6.511058 8.290269 7.818730 8.626444 35 H 6.226413 4.672846 7.165447 5.859239 7.012560 36 H 7.684400 6.353364 8.742040 7.592892 8.706715 37 H 6.512752 5.538081 7.608111 6.788569 7.732886 38 H 6.938084 5.278488 7.794417 6.355087 7.544659 39 H 8.800235 7.018361 9.686726 8.094064 9.376967 40 H 11.145378 10.239268 12.382388 11.570176 12.582156 41 H 11.211816 9.487215 12.145811 10.566711 11.856793 42 H 9.183092 8.533662 10.303089 9.726911 10.555333 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627908 8.173418 10.343174 8.998689 10.058129 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357869 3.258345 0.000000 34 H 9.988474 2.601624 1.779663 0.000000 35 H 8.253822 3.058795 4.256963 4.739252 0.000000 36 H 9.985155 2.498109 4.714012 4.523974 1.776346 37 H 9.041048 2.475312 4.855034 4.871367 1.774353 38 H 8.712680 4.031751 2.592359 3.460473 3.481579 39 H 10.525759 4.311675 4.524649 4.584618 3.532028 40 H 13.939629 4.492691 6.144238 4.648626 6.441877 41 H 13.001247 5.798415 6.596813 6.120343 5.549364 42 H 11.829060 4.890923 3.587055 2.544329 6.824869 43 H 6.630527 5.144576 4.654982 5.374499 5.920458 44 H 11.039457 6.955054 4.764171 5.186305 7.108649 45 H 4.580028 6.837086 5.912242 7.075709 6.696500 46 H 4.596277 5.570199 4.496165 6.015813 3.807079 47 H 2.674027 8.950325 7.709052 9.123502 8.187707 48 H 2.674470 8.045961 6.706620 8.351559 6.071889 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154006 4.697136 2.411792 0.000000 40 H 4.939460 6.139853 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499770 4.298833 42 H 6.393130 7.164722 4.507248 5.345644 4.643441 43 H 6.815849 5.598355 6.650645 8.331596 9.348622 44 H 7.243031 8.325245 3.664403 4.647509 7.102013 45 H 7.999376 6.733005 7.454316 9.302726 11.181028 46 H 5.516865 4.917049 4.383052 6.004428 9.485076 47 H 9.730291 8.526092 8.819280 10.742560 13.283891 48 H 7.835152 7.195777 6.452858 8.072264 11.914026 41 42 43 44 45 41 H 0.000000 42 H 6.217978 0.000000 43 H 10.472935 7.598093 0.000000 44 H 5.773462 4.165658 9.284033 0.000000 45 H 11.648921 9.211048 2.254681 10.087597 0.000000 46 H 8.470166 7.992441 4.791074 7.437569 4.296215 47 H 13.195938 11.108670 4.702318 11.263274 2.453246 48 H 10.512142 10.144019 6.341847 8.983082 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500506851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2979. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1715. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002884 -0.000001912 2 9 0.000000463 -0.000002130 -0.000000310 3 9 -0.000000248 0.000001401 0.000000434 4 8 -0.000000288 0.000001401 0.000000650 5 7 0.000000122 -0.000001008 0.000003035 6 7 0.000000067 -0.000000234 -0.000001431 7 7 -0.000000128 0.000000428 0.000003537 8 7 0.000000107 -0.000001081 0.000005217 9 7 -0.000000426 0.000002149 -0.000000774 10 6 -0.000000062 0.000000102 0.000000195 11 6 0.000000093 -0.000000360 -0.000001566 12 6 0.000000234 -0.000001371 0.000001334 13 6 -0.000000012 0.000000416 0.000000447 14 6 -0.000000130 0.000001066 -0.000002568 15 6 0.000000227 -0.000001036 -0.000001682 16 6 0.000000122 -0.000000663 -0.000000127 17 6 -0.000000430 0.000001895 0.000000545 18 6 0.000000404 -0.000001105 -0.000001553 19 6 0.000000020 -0.000000395 -0.000000050 20 6 -0.000000457 0.000002240 0.000000657 21 6 0.000000090 -0.000001534 0.000003762 22 6 0.000000524 -0.000002699 -0.000001991 23 6 -0.000000258 0.000001037 0.000000498 24 6 0.000000106 -0.000000460 -0.000001457 25 6 -0.000000249 0.000000331 0.000004967 26 6 0.000000197 -0.000001287 -0.000001746 27 6 -0.000000190 0.000001015 -0.000000884 28 6 0.000000189 -0.000000600 -0.000001565 29 6 -0.000000345 0.000001737 -0.000000857 30 6 -0.000000194 0.000000888 -0.000001063 31 6 -0.000000177 0.000001652 -0.000000999 32 1 0.000000272 -0.000001264 -0.000001831 33 1 0.000000252 -0.000001369 0.000001350 34 1 0.000000434 -0.000002297 0.000000989 35 1 -0.000000321 0.000001900 -0.000002265 36 1 -0.000000224 0.000001466 -0.000002553 37 1 -0.000000011 0.000000655 -0.000003789 38 1 -0.000000339 0.000001442 0.000001754 39 1 -0.000000576 0.000002780 0.000000801 40 1 0.000000288 -0.000001288 -0.000000202 41 1 -0.000000691 0.000003381 0.000000944 42 1 0.000000482 -0.000002793 0.000003470 43 1 0.000000753 -0.000003584 -0.000002142 44 1 -0.000000392 0.000001149 0.000005867 45 1 0.000000565 -0.000002457 -0.000002107 46 1 -0.000000325 0.000001705 -0.000000774 47 1 0.000000320 -0.000001262 -0.000001791 48 1 -0.000000556 0.000002926 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000001598 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 0.000000034 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= -3.18D-12 DEPred=-7.78D-12 R= 4.09D-01 Trust test= 4.09D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.27956832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63852 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 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3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.387629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702314 2.570466 2 9 0 -3.565000 -1.114196 1.737614 3 9 0 -6.999089 -1.095566 -1.435171 4 8 0 -0.862145 0.280440 -1.255483 5 7 0 -2.126968 2.034442 0.725109 6 7 0 1.548486 -1.023536 0.234877 7 7 0 -1.823610 2.734449 -0.387995 8 7 0 -3.505542 3.733538 0.729368 9 7 0 8.645275 0.941809 -1.674447 10 6 0 -1.552606 -0.212106 -0.136549 11 6 0 -0.885700 -1.564369 0.263633 12 6 0 -1.427522 0.802197 1.023190 13 6 0 -3.028600 -0.454403 -0.474306 14 6 0 -0.803182 -2.516023 -0.931009 15 6 0 0.477804 -1.384736 0.873802 16 6 0 -3.962324 -0.889781 0.466338 17 6 0 -3.505764 -0.248675 -1.770255 18 6 0 2.649119 -0.969150 1.059421 19 6 0 -5.297601 -1.112396 0.175606 20 6 0 -4.837406 -0.458833 -2.113378 21 6 0 -3.131544 2.640518 1.374668 22 6 0 2.401409 -1.305519 2.367206 23 6 0 -5.712462 -0.887614 -1.128213 24 6 0 3.944259 -0.567406 0.492916 25 6 0 -2.680168 3.741456 -0.342022 26 6 0 5.121804 -0.587423 1.254854 27 6 0 4.012619 -0.151142 -0.844360 28 6 0 6.331134 -0.200118 0.703354 29 6 0 5.217130 0.237810 -1.407407 30 6 0 6.385662 0.216237 -0.634586 31 6 0 7.631355 0.616164 -1.208099 32 1 0 -1.529118 -2.009811 1.028738 33 1 0 -0.369382 1.031727 1.173185 34 1 0 -1.842820 0.403425 1.948698 35 1 0 -0.146157 -2.103310 -1.697964 36 1 0 -1.793750 -2.677162 -1.363991 37 1 0 -0.405007 -3.482848 -0.612514 38 1 0 -1.058671 1.234956 -1.317576 39 1 0 -2.798051 0.078678 -2.523529 40 1 0 -5.985814 -1.448951 0.941704 41 1 0 -5.195613 -0.296126 -3.123582 42 1 0 -3.545639 2.261261 2.298630 43 1 0 3.084229 -1.338156 3.204185 44 1 0 -2.700327 4.504359 -1.108226 45 1 0 5.100793 -0.913855 2.289320 46 1 0 3.102761 -0.136620 -1.433749 47 1 0 7.236245 -0.220183 1.300851 48 1 0 5.259492 0.559677 -2.442548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600754 4.267207 6.291881 0.000000 5 N 5.063927 3.606524 6.180722 2.932412 0.000000 6 N 2.560063 5.330494 8.709494 3.119722 4.806299 7 N 5.921047 4.728923 6.523126 2.774727 1.349458 8 N 7.144537 4.951829 6.341163 4.780278 2.188015 9 N 9.346244 12.843680 15.778284 9.539600 11.090218 10 C 3.853418 2.894128 5.668429 1.404048 2.473726 11 C 2.831030 3.090942 6.362329 2.389893 3.834729 12 C 3.661492 2.958339 6.378667 2.405042 1.447931 13 C 5.010265 2.369735 4.135110 2.417387 2.906180 14 C 3.915813 4.088313 6.376608 2.815842 5.020145 15 C 1.747398 4.142901 7.830639 3.016974 4.300898 16 C 5.223968 1.350692 3.588875 3.734327 3.462163 17 C 6.250047 3.613555 3.610100 2.744754 3.652470 18 C 2.535535 6.252700 9.966288 4.387395 5.651932 19 C 6.530855 2.332763 2.343063 4.864286 4.500829 20 C 7.395900 4.108364 2.353352 4.133426 4.649720 21 C 5.945876 3.797037 6.067241 4.199742 1.341055 22 C 1.710911 6.002585 10.142559 5.127370 5.861571 23 C 7.490145 3.588300 1.338983 4.990603 4.982868 24 C 3.976185 7.631332 11.124448 5.184328 6.609336 25 C 7.062618 5.355854 6.576081 4.014754 2.087750 26 C 4.699993 8.716140 12.426201 6.546954 7.726544 27 C 4.971361 8.063149 11.067913 4.911070 6.703323 28 C 6.074221 9.991931 13.530334 7.470692 8.748326 29 C 6.288588 9.425756 12.288802 6.081322 7.855653 30 C 6.761533 10.315670 13.472688 7.274637 8.810194 31 C 8.186048 11.705970 14.731988 8.500265 10.048566 32 H 2.768403 2.334405 6.068548 3.302691 4.099462 33 H 3.267951 3.890441 7.435181 2.589532 2.072515 34 H 3.397263 2.305131 6.347019 3.353151 2.058671 35 H 4.379804 4.946719 6.931614 2.527983 5.188052 36 H 4.785283 3.898736 5.440778 3.102753 5.164744 37 H 3.825545 4.595560 7.061005 3.845091 5.932526 38 H 5.197527 4.597214 6.382298 0.976513 2.439876 39 H 6.458063 4.490935 4.495786 2.323012 3.850846 40 H 6.934186 2.570190 2.607899 5.836986 5.203041 41 H 8.351357 5.192241 2.596606 4.754069 5.446150 42 H 5.850893 3.421816 6.093921 4.874065 2.130738 43 H 2.446361 6.812726 11.102062 6.171091 6.684071 44 H 7.997349 6.357249 7.067206 4.608914 3.128953 45 H 4.430976 8.685648 12.661437 7.039076 7.961139 46 H 4.901273 7.447968 10.147263 3.990764 6.060053 47 H 6.773857 10.846977 14.522288 8.507020 9.648035 48 H 7.112383 9.906930 12.410779 6.241918 8.171216 6 7 8 9 10 6 N 0.000000 7 N 5.087381 0.000000 8 N 6.958266 2.252903 0.000000 9 N 7.607399 10.698882 12.697024 0.000000 10 C 3.226941 2.969655 4.486855 10.377544 0.000000 11 C 2.493709 4.447935 5.928600 10.043732 1.559976 12 C 3.579296 2.425268 3.605171 10.428709 1.545785 13 C 4.666537 3.410018 4.383509 11.818168 1.533409 14 C 3.019461 5.376206 7.008324 10.088738 2.549674 15 C 1.298094 4.884294 6.487267 8.866451 2.553124 16 C 5.517290 4.294068 4.653269 12.918562 2.574773 17 C 5.492395 3.693143 4.701715 12.209594 2.546597 18 C 1.376309 5.984728 7.752681 6.861463 4.433730 19 C 6.846920 5.213873 5.196269 14.214297 3.864318 20 C 6.827357 4.717728 5.237464 13.562343 3.841697 21 C 6.052032 2.196928 1.323246 12.283167 3.593645 22 C 2.313832 6.462450 7.935154 7.769898 4.806098 23 C 7.389035 5.365671 5.447581 14.484121 4.329446 24 C 2.452421 6.704220 8.605438 5.392100 5.544186 25 C 6.396833 1.322826 1.352472 11.742190 4.116342 26 C 3.741544 7.872265 9.663225 4.830549 6.828222 27 C 2.828035 6.526598 8.607560 4.831675 5.610388 28 C 4.875573 8.735135 10.594079 3.509015 7.928363 29 C 4.212724 7.539525 9.636956 3.509858 6.902669 30 C 5.068657 8.590364 10.586203 2.591064 7.965402 31 C 6.463134 9.723995 11.726136 1.162565 9.283286 32 H 3.327852 4.960026 6.081276 10.933322 2.142473 33 H 2.963569 2.729712 4.163202 9.454159 2.159293 34 H 4.058860 3.300632 3.916767 11.109328 2.193480 35 H 2.788118 5.285242 7.158645 9.303901 2.827149 36 H 4.057264 5.498999 6.957690 11.052898 2.764284 37 H 3.253063 6.381036 7.968073 10.129802 3.498754 38 H 3.782613 1.922948 4.052168 9.714930 1.932041 39 H 5.264605 3.544455 4.943670 11.507200 2.708018 40 H 7.579331 6.049204 5.749350 15.054194 4.727129 41 H 7.569098 5.295113 5.825784 13.971494 4.711786 42 H 6.403052 3.226026 2.152160 12.889712 4.002477 43 H 3.357720 7.319614 8.675937 7.741093 5.824838 44 H 7.100279 2.102367 2.149252 11.905253 4.950400 45 H 4.105076 8.271971 9.904580 5.631899 7.116531 46 H 2.446774 5.797049 7.957818 5.651584 4.833309 47 H 5.842284 9.677966 11.460562 3.491130 8.905622 48 H 4.842183 7.689028 9.846840 3.492782 7.233116 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067790 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818039 4.486173 17 C 3.568261 3.636860 1.396242 3.626176 4.914315 18 C 3.671854 4.444996 5.903709 4.274694 2.218507 19 C 4.435866 4.400179 2.450247 4.836793 5.823827 20 C 4.742190 4.801620 2.440974 4.680277 6.167009 21 C 4.894823 2.531137 3.606638 6.109609 5.429635 22 C 3.911152 4.572697 6.187373 4.755307 2.436552 23 C 5.068813 5.083768 2.796137 5.176063 6.524921 24 C 4.937105 5.568935 7.040529 5.325680 3.581817 25 C 5.633712 3.474503 4.212379 6.559423 6.142383 26 C 6.166607 6.699133 8.332873 6.603253 4.727329 27 C 5.217124 5.830243 7.057455 5.365828 4.119315 28 C 7.357800 7.829666 9.436957 7.676784 5.974432 29 C 6.579115 7.097728 8.327178 6.637372 5.504342 30 C 7.539898 8.008584 9.439480 7.696271 6.304057 31 C 8.914087 9.331480 10.738678 9.001599 7.714350 32 H 1.094437 2.813847 2.631897 2.150312 2.107715 33 H 2.798854 1.093089 3.463272 4.147571 2.578109 34 H 2.761835 1.089980 2.830705 4.230452 3.120611 35 H 2.164542 4.181931 3.539027 1.090978 2.742200 36 H 2.170719 4.235409 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093039 2.718559 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758319 3.870535 2.129939 3.639793 4.941121 40 H 5.146287 5.084519 3.426270 5.612965 6.464294 41 H 5.626457 5.709688 3.426319 5.387835 7.025085 42 H 5.084480 2.870895 3.915525 6.385458 5.613513 43 H 4.945539 5.449198 7.188811 5.796479 3.496613 44 H 6.481074 4.457462 5.009884 7.274360 6.979283 45 H 6.353320 6.867810 8.598590 6.913348 4.857720 46 H 4.563703 5.238453 6.214105 4.601162 3.711197 47 H 8.297508 8.728300 10.419841 8.653581 6.871323 48 H 7.042611 7.535669 8.578741 6.964244 6.135426 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638466 6.812396 0.000000 19 C 1.384575 2.782637 7.997001 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738752 4.286958 6.822401 4.495989 4.968138 22 C 6.654565 7.289046 1.372883 8.007195 8.555288 23 C 2.367610 2.385367 8.643404 1.386571 1.385686 24 C 7.913198 7.792713 1.469597 9.263352 9.160906 25 C 4.872959 4.317708 7.249494 5.538843 5.043194 26 C 9.123297 9.148823 2.509597 10.488297 10.514151 27 C 8.115617 7.575809 2.480454 9.415123 8.945838 28 C 10.319258 10.143257 3.778283 11.676397 11.521163 29 C 9.436353 8.743981 3.759877 10.718608 10.103336 30 C 10.464996 9.967257 4.270428 11.786447 11.340186 31 C 11.810377 11.184784 5.698907 13.117182 12.547715 32 H 2.737016 3.852673 4.305994 3.966693 4.819045 33 H 4.135343 4.487779 3.623230 5.466240 5.743388 34 H 2.891724 4.125679 4.780407 4.168583 5.119716 35 H 4.551922 3.838210 4.086938 5.570417 4.988456 36 H 3.353737 2.998932 5.341284 4.134710 3.840106 37 H 4.532375 4.627627 4.294384 5.493419 5.571662 38 H 4.015975 2.897299 4.925029 5.070324 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649055 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668785 4.780919 7.095507 4.354098 5.341665 43 H 7.573029 8.328267 2.219346 8.915063 9.581336 44 H 5.759222 4.866039 7.954531 6.319968 5.496426 45 H 9.244671 9.539153 2.743431 10.612908 10.879273 46 H 7.354795 6.618036 2.667357 8.608615 7.975711 47 H 11.249566 11.172433 4.654134 12.615844 12.549381 48 H 9.777753 8.828087 4.627650 11.004671 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037187 8.844631 0.000000 24 C 7.818904 2.537354 9.797084 0.000000 25 C 2.088739 7.657304 5.589382 7.946474 0.000000 26 C 8.862940 3.025482 11.097316 1.402697 9.064213 27 C 7.984768 3.773956 9.757057 1.402233 7.758741 28 C 9.902634 4.408293 12.201454 2.424119 9.891025 29 C 9.122133 4.955589 10.990928 2.424830 8.705050 30 C 10.024543 5.215436 12.158403 2.801036 9.731497 31 C 11.252053 6.620273 13.428521 4.229535 10.809489 32 H 4.930821 4.211480 4.838608 5.685551 6.023369 33 H 3.202865 3.816502 6.126076 4.650537 3.870171 34 H 2.644789 4.594466 5.109627 6.045833 4.134127 35 H 6.391988 4.863350 5.725930 4.887787 6.513147 36 H 6.129247 5.779497 4.314438 6.389360 6.559636 37 H 6.991316 4.636320 5.930452 5.351438 7.578924 38 H 3.677034 5.657189 5.118489 5.617446 3.140621 39 H 4.676556 7.271154 3.372597 7.414521 4.264834 40 H 5.005803 8.508710 2.162030 9.979223 6.286142 41 H 5.754868 9.427745 2.144409 9.833103 5.510591 42 H 1.081211 6.934984 5.133594 8.207347 3.148502 43 H 7.603474 1.080668 9.816030 2.946979 8.462052 44 H 3.134424 8.477088 6.176303 8.510992 1.081432 45 H 9.013408 2.728762 11.340489 2.164409 9.441358 46 H 7.380126 4.038005 8.852429 2.146097 7.047951 47 H 10.755469 5.068600 13.191468 3.407418 10.804114 48 H 9.450424 5.897570 11.144770 3.408387 8.807617 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451807 1.428499 32 H 6.805077 6.137915 8.072448 7.516546 8.388425 33 H 5.725507 4.967052 6.828989 6.204746 7.040148 34 H 7.068888 6.511135 8.290275 7.818808 8.626489 35 H 6.226432 4.672796 7.165457 5.859191 7.012542 36 H 7.684415 6.353323 8.742047 7.592850 8.706697 37 H 6.512771 5.537999 7.608115 6.788488 7.732846 38 H 6.938063 5.278559 7.794409 6.355159 7.544691 39 H 8.800225 7.018380 9.686719 8.094083 9.376973 40 H 11.145379 10.239287 12.382391 11.570196 12.582169 41 H 11.211808 9.487224 12.145804 10.566720 11.856794 42 H 9.183084 8.533777 10.303103 9.727034 10.555408 43 H 2.918082 4.319911 4.253430 5.319748 5.296391 44 H 9.627882 8.173553 10.343172 8.998837 10.058207 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357930 3.258343 0.000000 34 H 9.988524 2.601622 1.779663 0.000000 35 H 8.253800 3.058795 4.256969 4.739254 0.000000 36 H 9.985134 2.498107 4.714016 4.523972 1.776346 37 H 9.041003 2.475313 4.855036 4.871368 1.774353 38 H 8.712717 4.031751 2.592356 3.460473 3.481580 39 H 10.525767 4.311679 4.524647 4.584620 3.532021 40 H 13.939643 4.492692 6.144238 4.648627 6.441865 41 H 13.001249 5.798420 6.596811 6.120344 5.549352 42 H 11.829146 4.890914 3.587059 2.544328 6.824861 43 H 6.630533 5.144576 4.654969 5.374492 5.920467 44 H 11.039551 6.955052 4.764170 5.186305 7.108647 45 H 4.580027 6.837097 5.912179 7.075663 6.696546 46 H 4.596277 5.570187 4.496323 6.015926 3.806987 47 H 2.674027 8.950330 7.709030 9.123487 8.187730 48 H 2.674470 8.045951 6.706756 8.351664 6.071816 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980849 4.814775 0.000000 39 H 3.154014 4.697138 2.411793 0.000000 40 H 4.939447 6.139849 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298834 42 H 6.393116 7.164714 4.507245 5.345631 4.643423 43 H 6.815853 5.598363 6.650628 8.331588 9.348625 44 H 7.243034 8.325244 3.664404 4.647503 7.102009 45 H 7.999415 6.733067 7.454266 9.302708 11.181022 46 H 5.516796 4.916920 4.383176 6.004462 9.485103 47 H 9.730310 8.526117 8.819253 10.742547 13.283889 48 H 7.835090 7.195664 6.452964 8.072294 11.914053 41 42 43 44 45 41 H 0.000000 42 H 6.217960 0.000000 43 H 10.472930 7.598091 0.000000 44 H 5.773454 4.165658 9.284017 0.000000 45 H 11.648909 9.210985 2.254670 10.087509 0.000000 46 H 8.470183 7.992604 4.791082 7.437774 4.296216 47 H 13.195927 11.108653 4.702316 11.263233 2.453244 48 H 10.512156 10.144185 6.341855 8.983298 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758349 0.0625080 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1493851704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3267 2878. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1325 377. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000003031 -0.000002207 2 9 0.000000390 -0.000002115 -0.000000449 3 9 -0.000000328 0.000001374 0.000000456 4 8 -0.000000279 0.000001327 0.000000545 5 7 0.000000102 -0.000000935 0.000002782 6 7 0.000000191 -0.000000240 -0.000001401 7 7 -0.000000216 0.000000299 0.000003702 8 7 0.000000024 -0.000000818 0.000004991 9 7 -0.000000416 0.000002192 -0.000000798 10 6 0.000000079 0.000000052 0.000000244 11 6 0.000000133 -0.000000334 -0.000001366 12 6 0.000000184 -0.000001044 0.000001342 13 6 -0.000000194 0.000000435 -0.000000011 14 6 -0.000000112 0.000000919 -0.000002632 15 6 0.000000251 -0.000000968 -0.000001404 16 6 0.000000101 -0.000000752 0.000000225 17 6 -0.000000378 0.000001874 0.000000656 18 6 0.000000055 -0.000001228 -0.000001707 19 6 0.000000193 -0.000000392 0.000000170 20 6 -0.000000495 0.000002215 0.000000724 21 6 0.000000400 -0.000001803 0.000003876 22 6 0.000000694 -0.000002555 -0.000001881 23 6 -0.000000177 0.000001159 0.000000154 24 6 0.000000187 -0.000000458 -0.000001423 25 6 -0.000000228 0.000000235 0.000005131 26 6 0.000000417 -0.000001303 -0.000001741 27 6 -0.000000196 0.000001139 -0.000001093 28 6 0.000000121 -0.000000698 -0.000001439 29 6 -0.000000412 0.000001767 -0.000000808 30 6 -0.000000175 0.000000912 -0.000001134 31 6 -0.000000250 0.000001595 -0.000000922 32 1 0.000000334 -0.000001220 -0.000001868 33 1 0.000000215 -0.000001383 0.000001380 34 1 0.000000415 -0.000002340 0.000000976 35 1 -0.000000303 0.000001936 -0.000002283 36 1 -0.000000225 0.000001496 -0.000002550 37 1 -0.000000050 0.000000678 -0.000003781 38 1 -0.000000344 0.000001481 0.000001750 39 1 -0.000000561 0.000002753 0.000000869 40 1 0.000000220 -0.000001305 -0.000000185 41 1 -0.000000703 0.000003369 0.000000949 42 1 0.000000393 -0.000002752 0.000003556 43 1 0.000000801 -0.000003584 -0.000002120 44 1 -0.000000387 0.000001135 0.000005858 45 1 0.000000543 -0.000002491 -0.000002110 46 1 -0.000000291 0.000001731 -0.000000743 47 1 0.000000310 -0.000001285 -0.000001810 48 1 -0.000000574 0.000002962 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000001600 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 0.000000049 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 2.32D-11 DEPred=-2.39D-11 R=-9.71D-01 Trust test=-9.71D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.80904947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41820 0.58180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63852 -0.00000 -0.00000 0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 -0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 -0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 -0.00000 0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 -0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 -0.00000 0.00000 2.14396 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 -0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 -0.00000 0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 -0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 -0.00000 0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 -0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 -0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 -0.00000 0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 -0.00000 0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A72 2.10987 -0.00000 -0.00000 0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 -0.00000 0.00000 2.10014 A75 2.09106 -0.00000 -0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 -0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 -0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 0.00000 -0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 0.00000 0.00000 -0.00000 0.00000 2.09255 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 -0.00000 -0.00000 0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D4 3.13423 -0.00000 -0.00001 0.00000 -0.00001 3.13423 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14158 D26 0.00806 -0.00000 -0.00000 -0.00000 -0.00000 0.00806 D27 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D30 -0.92046 0.00000 0.00000 0.00000 0.00000 -0.92046 D31 1.24678 0.00000 0.00000 0.00000 0.00000 1.24678 D32 -2.98774 0.00000 0.00000 0.00000 0.00000 -2.98774 D33 -2.99103 0.00000 0.00000 0.00000 0.00000 -2.99102 D34 -0.82379 0.00000 0.00000 0.00000 0.00000 -0.82378 D35 1.22488 0.00000 0.00000 0.00000 0.00000 1.22488 D36 1.17607 -0.00000 0.00000 0.00000 0.00000 1.17607 D37 -2.93988 -0.00000 0.00000 0.00000 0.00000 -2.93987 D38 -0.89121 0.00000 0.00000 0.00000 0.00000 -0.89121 D39 1.16809 -0.00000 -0.00000 -0.00000 -0.00000 1.16809 D40 -0.91638 0.00000 -0.00000 -0.00000 -0.00000 -0.91639 D41 -3.01735 0.00000 -0.00000 -0.00000 -0.00000 -3.01735 D42 -3.06381 -0.00000 -0.00000 -0.00000 -0.00000 -3.06381 D43 1.13490 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 0.00000 0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 -0.00000 0.00000 0.00147 D86 -3.13673 0.00000 0.00001 -0.00000 0.00001 -3.13672 D87 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D88 0.00147 -0.00000 0.00000 -0.00000 0.00000 0.00147 D89 -3.05762 0.00000 0.00005 -0.00000 0.00004 -3.05757 D90 0.08445 0.00000 0.00005 -0.00000 0.00005 0.08450 D91 0.08750 0.00000 0.00005 -0.00000 0.00005 0.08755 D92 -3.05362 0.00000 0.00005 -0.00000 0.00005 -3.05357 D93 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D94 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00142 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D124 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.193908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702341 2.570465 2 9 0 -3.564997 -1.114178 1.737624 3 9 0 -6.999097 -1.095559 -1.435148 4 8 0 -0.862145 0.280415 -1.255496 5 7 0 -2.126949 2.034443 0.725084 6 7 0 1.548480 -1.023541 0.234881 7 7 0 -1.823593 2.734436 -0.388029 8 7 0 -3.505506 3.733553 0.729336 9 7 0 8.645256 0.941866 -1.674428 10 6 0 -1.552605 -0.212117 -0.136555 11 6 0 -0.885704 -1.564379 0.263637 12 6 0 -1.427511 0.802196 1.023174 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803191 -2.516043 -0.930997 15 6 0 0.477801 -1.384748 0.873806 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505769 -0.248691 -1.770253 18 6 0 2.649115 -0.969161 1.059423 19 6 0 -5.297604 -1.112383 0.175622 20 6 0 -4.837413 -0.458845 -2.113369 21 6 0 -3.131515 2.640536 1.374645 22 6 0 2.401409 -1.305541 2.367206 23 6 0 -5.712468 -0.887611 -1.128197 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680140 3.741453 -0.342060 26 6 0 5.121807 -0.587479 1.254840 27 6 0 4.012599 -0.151074 -0.844336 28 6 0 6.331135 -0.200160 0.703346 29 6 0 5.217107 0.237893 -1.407379 30 6 0 6.385650 0.216265 -0.634574 31 6 0 7.631340 0.616208 -1.208083 32 1 0 -1.529124 -2.009812 1.028747 33 1 0 -0.369369 1.031720 1.173165 34 1 0 -1.842809 0.403434 1.948686 35 1 0 -0.146162 -2.103341 -1.697954 36 1 0 -1.793759 -2.677178 -1.363979 37 1 0 -0.405023 -3.482868 -0.612494 38 1 0 -1.058667 1.234931 -1.317597 39 1 0 -2.798057 0.078650 -2.523533 40 1 0 -5.985816 -1.448926 0.941726 41 1 0 -5.195623 -0.296146 -3.123574 42 1 0 -3.545606 2.261293 2.298614 43 1 0 3.084231 -1.338179 3.204184 44 1 0 -2.700298 4.504347 -1.108271 45 1 0 5.100806 -0.913969 2.289289 46 1 0 3.102733 -0.136511 -1.433711 47 1 0 7.236254 -0.220268 1.300828 48 1 0 5.259459 0.559814 -2.442503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063947 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330487 8.709493 3.119718 4.806282 7 N 5.921066 4.728923 6.523125 2.774725 1.349458 8 N 7.144556 4.951835 6.341174 4.780280 2.188015 9 N 9.346242 12.843663 15.778281 9.539586 11.090167 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661510 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376614 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252693 9.966287 4.387396 5.651921 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945894 3.797043 6.067251 4.199744 1.341055 22 C 1.710911 6.002581 10.142559 5.127379 5.861577 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124446 5.184325 6.609313 25 C 7.062637 5.355856 6.576086 4.014754 2.087750 26 C 4.699993 8.716137 12.426203 6.546962 7.726551 27 C 4.971360 8.063129 11.067907 4.911046 6.703255 28 C 6.074220 9.991925 13.530335 7.470695 8.748320 29 C 6.288586 9.425735 12.288796 6.081298 7.855581 30 C 6.761532 10.315656 13.472686 7.274627 8.810152 31 C 8.186047 11.705954 14.731985 8.500252 10.048519 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267972 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305130 6.347017 3.353151 2.058671 35 H 4.379795 4.946723 6.931624 2.527982 5.188052 36 H 4.785276 3.898743 5.440784 3.102746 5.164744 37 H 3.825529 4.595561 7.061007 3.845090 5.932526 38 H 5.197542 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934185 2.570191 2.607899 5.836987 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850910 3.421825 6.093934 4.874068 2.130738 43 H 2.446362 6.812723 11.102061 6.171100 6.684079 44 H 7.997369 6.357251 7.067211 4.608913 3.128953 45 H 4.430975 8.685652 12.661440 7.039094 7.961176 46 H 4.901272 7.447941 10.147254 3.990721 6.059952 47 H 6.773856 10.846976 14.522291 8.507030 9.648046 48 H 7.112382 9.906903 12.410771 6.241882 8.171118 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958247 2.252903 0.000000 9 N 7.607399 10.698829 12.696954 0.000000 10 C 3.226934 2.969654 4.486859 10.377529 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428672 1.545785 13 C 4.666533 3.410018 4.383516 11.818157 1.533410 14 C 3.019468 5.376203 7.008328 10.088755 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517286 4.294068 4.653277 12.918550 2.574774 17 C 5.492394 3.693143 4.701725 12.209587 2.546597 18 C 1.376308 5.984719 7.752666 6.861463 4.433727 19 C 6.846917 5.213873 5.196278 14.214288 3.864318 20 C 6.827356 4.717728 5.237475 13.562339 3.841697 21 C 6.052014 2.196928 1.323246 12.283105 3.593648 22 C 2.313833 6.462459 7.935158 7.769896 4.806102 23 C 7.389034 5.365670 5.447592 14.484115 4.329446 24 C 2.452421 6.704199 8.605408 5.392099 5.544178 25 C 6.396816 1.322826 1.352472 11.742125 4.116343 26 C 3.741542 7.872275 9.663229 4.830549 6.828225 27 C 2.828037 6.526525 8.607478 4.831675 5.610363 28 C 4.875572 8.735132 10.594068 3.509015 7.928362 29 C 4.212726 7.539447 9.636865 3.509858 6.902645 30 C 5.068657 8.590322 10.586148 2.591064 7.965389 31 C 6.463134 9.723946 11.726072 1.162565 9.283271 32 H 3.327852 4.960026 6.081280 10.933324 2.142472 33 H 2.963548 2.729713 4.163201 9.454117 2.159293 34 H 4.058845 3.300632 3.916767 11.109292 2.193480 35 H 2.788123 5.285240 7.158649 9.303917 2.827150 36 H 4.057269 5.498995 6.957695 11.052914 2.764282 37 H 3.253077 6.381034 7.968076 10.129834 3.498754 38 H 3.782605 1.922947 4.052169 9.714903 1.932041 39 H 5.264604 3.544454 4.943678 11.507195 2.708017 40 H 7.579328 6.049204 5.749359 15.054183 4.727129 41 H 7.569099 5.295113 5.825795 13.971494 4.711786 42 H 6.403034 3.226026 2.152159 12.889650 4.002482 43 H 3.357720 7.319626 8.675942 7.741089 5.824843 44 H 7.100262 2.102367 2.149252 11.905184 4.950400 45 H 4.105072 8.272013 9.904621 5.631900 7.116544 46 H 2.446779 5.796937 7.957701 5.651584 4.833271 47 H 5.842282 9.677983 11.460572 3.491130 8.905626 48 H 4.842186 7.688919 9.846715 3.492782 7.233083 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444986 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429633 22 C 3.911152 4.572702 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524921 24 C 4.937105 5.568916 7.040525 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699137 8.332875 6.603245 4.727327 27 C 5.217127 5.830190 7.057439 5.365857 4.119316 28 C 7.357798 7.829661 9.436957 7.676782 5.974431 29 C 6.579117 7.097674 8.327161 6.637401 5.504343 30 C 7.539898 8.008553 9.439471 7.696285 6.304057 31 C 8.914087 9.331445 10.738668 9.001615 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449204 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353314 6.867838 8.598599 6.913325 4.857716 46 H 4.563708 5.238375 6.214080 4.601211 3.711200 47 H 8.297506 8.728308 10.419845 8.653572 6.871321 48 H 7.042615 7.535598 8.578718 6.964285 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286966 6.822386 4.495998 4.968148 22 C 6.654564 7.289050 1.372883 8.007193 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792712 1.469597 9.263347 9.160905 25 C 4.872963 4.317713 7.249483 5.538847 5.043200 26 C 9.123297 9.148827 2.509597 10.488297 10.514155 27 C 8.115601 7.575798 2.480454 9.415111 8.945831 28 C 10.319256 10.143259 3.778283 11.676395 11.521166 29 C 9.436337 8.743970 3.759877 10.718595 10.103329 30 C 10.464986 9.967252 4.270428 11.786439 11.340183 31 C 11.810366 11.184778 5.698907 13.117174 12.547712 32 H 2.737014 3.852671 4.305993 3.966691 4.819043 33 H 4.135343 4.487780 3.623218 5.466239 5.743389 34 H 2.891723 4.125678 4.780396 4.168581 5.119715 35 H 4.551928 3.838217 4.086938 5.570426 4.988464 36 H 3.353744 2.998931 5.341286 4.134718 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866010 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780929 7.095492 4.354110 5.341677 43 H 7.573028 8.328271 2.219346 8.915062 9.581338 44 H 5.759224 4.866043 7.954521 6.319971 5.496431 45 H 9.244676 9.539162 2.743429 10.612911 10.879281 46 H 7.354772 6.618017 2.667357 8.608597 7.975698 47 H 11.249567 11.172440 4.654134 12.615846 12.549387 48 H 9.777731 8.828070 4.627650 11.004654 10.153464 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037197 8.844631 0.000000 24 C 7.818876 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589387 7.946448 0.000000 26 C 8.862943 3.025482 11.097318 1.402697 9.064222 27 C 7.984693 3.773955 9.757049 1.402233 7.758660 28 C 9.902622 4.408293 12.201455 2.424119 9.891019 29 C 9.122052 4.955587 10.990919 2.424830 8.704962 30 C 10.024493 5.215435 12.158399 2.801036 9.731447 31 C 11.251996 6.620271 13.428516 4.229534 10.809429 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816508 6.126076 4.650513 3.870171 34 H 2.644789 4.594468 5.109625 6.045814 4.134127 35 H 6.391992 4.863345 5.725940 4.887792 6.513149 36 H 6.129253 5.779495 4.314444 6.389365 6.559635 37 H 6.991320 4.636316 5.930454 5.351454 7.578925 38 H 3.677036 5.657199 5.118488 5.617437 3.140621 39 H 4.676563 7.271159 3.372597 7.414520 4.264839 40 H 5.005812 8.508707 2.162030 9.979217 6.286146 41 H 5.754878 9.427748 2.144408 9.833105 5.510597 42 H 1.081211 6.934984 5.133607 8.207318 3.148502 43 H 7.603478 1.080668 9.816030 2.946978 8.462061 44 H 3.134424 8.477096 6.176307 8.510967 1.081432 45 H 9.013445 2.728763 11.340494 2.164408 9.441402 46 H 7.380020 4.038002 8.852416 2.146097 7.047832 47 H 10.755477 5.068601 13.191471 3.407417 10.804128 48 H 9.450316 5.897568 11.144758 3.408387 8.807493 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072447 7.516550 8.388427 33 H 5.725512 4.966987 6.828982 6.204682 7.040111 34 H 7.068890 6.511087 8.290268 7.818759 8.626459 35 H 6.226422 4.672826 7.165452 5.859220 7.012554 36 H 7.684407 6.353348 8.742045 7.592876 8.706709 37 H 6.512762 5.538050 7.608116 6.788538 7.732872 38 H 6.938074 5.278516 7.794412 6.355115 7.544670 39 H 8.800232 7.018370 9.686723 8.094073 9.376970 40 H 11.145377 10.239275 12.382388 11.570184 12.582160 41 H 11.211813 9.487220 12.145809 10.566716 11.856794 42 H 9.183083 8.533705 10.303089 9.726956 10.555358 43 H 2.918083 4.319907 4.253430 5.319744 5.296388 44 H 9.627893 8.173469 10.343167 8.998745 10.058155 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357890 3.258344 0.000000 34 H 9.988491 2.601624 1.779663 0.000000 35 H 8.253814 3.058795 4.256965 4.739253 0.000000 36 H 9.985148 2.498109 4.714013 4.523973 1.776346 37 H 9.041033 2.475312 4.855034 4.871368 1.774353 38 H 8.712693 4.031751 2.592358 3.460473 3.481579 39 H 10.525763 4.311676 4.524648 4.584619 3.532027 40 H 13.939634 4.492691 6.144238 4.648626 6.441873 41 H 13.001249 5.798417 6.596812 6.120343 5.549361 42 H 11.829089 4.890920 3.587056 2.544328 6.824867 43 H 6.630530 5.144576 4.654977 5.374496 5.920461 44 H 11.039489 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837091 5.912212 7.075687 6.696520 46 H 4.596278 5.570194 4.496227 6.015857 3.807041 47 H 2.674027 8.950327 7.709038 9.123492 8.187718 48 H 2.674470 8.045957 6.706672 8.351599 6.071860 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154009 4.697137 2.411793 0.000000 40 H 4.939456 6.139852 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345639 4.643436 43 H 6.815850 5.598358 6.650639 8.331593 9.348622 44 H 7.243032 8.325244 3.664403 4.647506 7.102012 45 H 7.999394 6.733034 7.454295 9.302719 11.181024 46 H 5.516837 4.916997 4.383102 6.004442 9.485087 47 H 9.730300 8.526106 8.819267 10.742555 13.283889 48 H 7.835127 7.195733 6.452900 8.072277 11.914037 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773459 4.165658 9.284027 0.000000 45 H 11.648916 9.211017 2.254676 10.087557 0.000000 46 H 8.470174 7.992505 4.791077 7.437651 4.296215 47 H 13.195934 11.108656 4.702317 11.263251 2.453246 48 H 10.512149 10.144082 6.341851 8.983165 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498143699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2852 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002932 -0.000002012 2 9 0.000000437 -0.000002130 -0.000000337 3 9 -0.000000296 0.000001388 0.000000434 4 8 -0.000000306 0.000001383 0.000000628 5 7 -0.000000010 -0.000000840 0.000002970 6 7 0.000000069 -0.000000252 -0.000001446 7 7 -0.000000138 0.000000351 0.000003629 8 7 -0.000000016 -0.000001027 0.000005289 9 7 -0.000000421 0.000002157 -0.000000786 10 6 -0.000000052 0.000000077 0.000000222 11 6 0.000000090 -0.000000353 -0.000001509 12 6 0.000000225 -0.000001260 0.000001341 13 6 -0.000000101 0.000000411 0.000000271 14 6 -0.000000127 0.000001022 -0.000002595 15 6 0.000000250 -0.000001003 -0.000001585 16 6 0.000000142 -0.000000660 -0.000000116 17 6 -0.000000342 0.000001884 0.000000678 18 6 0.000000270 -0.000001142 -0.000001624 19 6 0.000000087 -0.000000399 0.000000038 20 6 -0.000000466 0.000002239 0.000000657 21 6 0.000000267 -0.000001743 0.000003827 22 6 0.000000565 -0.000002662 -0.000001896 23 6 -0.000000239 0.000001066 0.000000429 24 6 0.000000159 -0.000000452 -0.000001442 25 6 -0.000000121 0.000000271 0.000004891 26 6 0.000000304 -0.000001285 -0.000001729 27 6 -0.000000184 0.000001065 -0.000000993 28 6 0.000000172 -0.000000606 -0.000001591 29 6 -0.000000285 0.000001748 -0.000000810 30 6 -0.000000147 0.000000911 -0.000001117 31 6 -0.000000316 0.000001601 -0.000000917 32 1 0.000000315 -0.000001251 -0.000001849 33 1 0.000000227 -0.000001373 0.000001364 34 1 0.000000443 -0.000002296 0.000000962 35 1 -0.000000322 0.000001904 -0.000002263 36 1 -0.000000210 0.000001476 -0.000002548 37 1 -0.000000023 0.000000660 -0.000003789 38 1 -0.000000330 0.000001445 0.000001743 39 1 -0.000000580 0.000002771 0.000000820 40 1 0.000000265 -0.000001294 -0.000000201 41 1 -0.000000704 0.000003379 0.000000929 42 1 0.000000469 -0.000002742 0.000003438 43 1 0.000000777 -0.000003586 -0.000002129 44 1 -0.000000402 0.000001183 0.000005840 45 1 0.000000550 -0.000002466 -0.000002101 46 1 -0.000000325 0.000001707 -0.000000767 47 1 0.000000302 -0.000001269 -0.000001794 48 1 -0.000000572 0.000002926 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005840 RMS 0.000001597 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 0.000000020 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= -2.91D-11 DEPred=-3.19D-11 R= 9.11D-01 Trust test= 9.11D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.30858407D-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: 0.73001 0.26999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55011 0.00000 -0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 -0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 -0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 -0.00000 0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 -0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 0.00000 1.94124 A16 1.96922 -0.00000 -0.00000 0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 0.00000 1.94567 A26 1.90619 0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 -0.00000 0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 -0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 0.00000 -0.00000 1.89660 A35 1.89143 -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 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.221893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702337 2.570465 2 9 0 -3.564997 -1.114182 1.737622 3 9 0 -6.999096 -1.095560 -1.435153 4 8 0 -0.862145 0.280420 -1.255493 5 7 0 -2.126953 2.034442 0.725090 6 7 0 1.548481 -1.023540 0.234880 7 7 0 -1.823597 2.734439 -0.388021 8 7 0 -3.505513 3.733550 0.729344 9 7 0 8.645260 0.941854 -1.674432 10 6 0 -1.552605 -0.212115 -0.136554 11 6 0 -0.885703 -1.564377 0.263636 12 6 0 -1.427514 0.802196 1.023177 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803189 -2.516038 -0.931000 15 6 0 0.477802 -1.384746 0.873805 16 6 0 -3.962325 -0.889775 0.466346 17 6 0 -3.505768 -0.248687 -1.770253 18 6 0 2.649116 -0.969159 1.059423 19 6 0 -5.297604 -1.112386 0.175618 20 6 0 -4.837412 -0.458841 -2.113371 21 6 0 -3.131520 2.640532 1.374651 22 6 0 2.401409 -1.305538 2.367206 23 6 0 -5.712467 -0.887611 -1.128201 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680146 3.741454 -0.342050 26 6 0 5.121806 -0.587463 1.254844 27 6 0 4.012604 -0.151092 -0.844342 28 6 0 6.331134 -0.200147 0.703349 29 6 0 5.217113 0.237871 -1.407386 30 6 0 6.385652 0.216260 -0.634576 31 6 0 7.631343 0.616199 -1.208086 32 1 0 -1.529123 -2.009812 1.028745 33 1 0 -0.369372 1.031721 1.173170 34 1 0 -1.842811 0.403432 1.948689 35 1 0 -0.146161 -2.103334 -1.697956 36 1 0 -1.793757 -2.677175 -1.363982 37 1 0 -0.405020 -3.482864 -0.612499 38 1 0 -1.058668 1.234936 -1.317593 39 1 0 -2.798056 0.078657 -2.523532 40 1 0 -5.985816 -1.448932 0.941721 41 1 0 -5.195621 -0.296141 -3.123576 42 1 0 -3.545613 2.261286 2.298619 43 1 0 3.084231 -1.338176 3.204184 44 1 0 -2.700304 4.504350 -1.108261 45 1 0 5.100802 -0.913938 2.289298 46 1 0 3.102740 -0.136540 -1.433721 47 1 0 7.236251 -0.220243 1.300835 48 1 0 5.259468 0.559778 -2.442515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600763 4.267208 6.291880 0.000000 5 N 5.063943 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709493 3.119719 4.806285 7 N 5.921063 4.728923 6.523125 2.774726 1.349457 8 N 7.144552 4.951835 6.341173 4.780280 2.188015 9 N 9.346243 12.843667 15.778282 9.539589 11.090178 10 C 3.853425 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661506 2.958339 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387396 5.651923 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945891 3.797042 6.067250 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127377 5.861576 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631324 11.124447 5.184326 6.609318 25 C 7.062634 5.355856 6.576086 4.014755 2.087749 26 C 4.699993 8.716138 12.426202 6.546960 7.726547 27 C 4.971361 8.063134 11.067909 4.911052 6.703271 28 C 6.074220 9.991926 13.530335 7.470694 8.748320 29 C 6.288587 9.425740 12.288798 6.081304 7.855598 30 C 6.761533 10.315659 13.472686 7.274629 8.810161 31 C 8.186047 11.705958 14.731986 8.500255 10.048529 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267968 3.890441 7.435181 2.589533 2.072515 34 H 3.397277 2.305131 6.347018 3.353151 2.058671 35 H 4.379796 4.946722 6.931623 2.527982 5.188053 36 H 4.785277 3.898741 5.440783 3.102747 5.164744 37 H 3.825532 4.595561 7.061007 3.845090 5.932527 38 H 5.197539 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850907 3.421824 6.093932 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171099 6.684078 44 H 7.997366 6.357251 7.067210 4.608914 3.128953 45 H 4.430975 8.685650 12.661439 7.039089 7.961164 46 H 4.901272 7.447948 10.147256 3.990732 6.059978 47 H 6.773856 10.846975 14.522290 8.507027 9.648040 48 H 7.112382 9.906910 12.410773 6.241891 8.171142 6 7 8 9 10 6 N 0.000000 7 N 5.087368 0.000000 8 N 6.958251 2.252903 0.000000 9 N 7.607399 10.698840 12.696968 0.000000 10 C 3.226935 2.969654 4.486858 10.377532 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579283 2.425268 3.605171 10.428680 1.545785 13 C 4.666534 3.410018 4.383515 11.818159 1.533410 14 C 3.019467 5.376204 7.008327 10.088751 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294068 4.653276 12.918552 2.574774 17 C 5.492394 3.693143 4.701723 12.209589 2.546597 18 C 1.376308 5.984721 7.752669 6.861463 4.433727 19 C 6.846918 5.213873 5.196277 14.214290 3.864318 20 C 6.827357 4.717727 5.237474 13.562340 3.841697 21 C 6.052017 2.196928 1.323246 12.283117 3.593648 22 C 2.313833 6.462457 7.935157 7.769896 4.806102 23 C 7.389034 5.365670 5.447591 14.484116 4.329446 24 C 2.452421 6.704203 8.605414 5.392099 5.544180 25 C 6.396819 1.322826 1.352472 11.742139 4.116343 26 C 3.741542 7.872271 9.663225 4.830549 6.828224 27 C 2.828036 6.526543 8.607498 4.831675 5.610369 28 C 4.875572 8.735131 10.594067 3.509015 7.928362 29 C 4.212725 7.539466 9.636886 3.509858 6.902650 30 C 5.068657 8.590331 10.586159 2.591064 7.965392 31 C 6.463134 9.723956 11.726085 1.162565 9.283275 32 H 3.327852 4.960026 6.081280 10.933324 2.142472 33 H 2.963552 2.729713 4.163201 9.454126 2.159293 34 H 4.058848 3.300632 3.916767 11.109300 2.193480 35 H 2.788122 5.285241 7.158649 9.303913 2.827150 36 H 4.057268 5.498995 6.957695 11.052910 2.764282 37 H 3.253075 6.381035 7.968076 10.129827 3.498754 38 H 3.782606 1.922947 4.052169 9.714909 1.932041 39 H 5.264604 3.544454 4.943677 11.507196 2.708017 40 H 7.579328 6.049204 5.749358 15.054186 4.727129 41 H 7.569099 5.295113 5.825793 13.971494 4.711786 42 H 6.403037 3.226026 2.152159 12.889663 4.002481 43 H 3.357720 7.319624 8.675941 7.741090 5.824842 44 H 7.100265 2.102367 2.149253 11.905199 4.950400 45 H 4.105073 8.272000 9.904608 5.631900 7.116540 46 H 2.446778 5.796965 7.957730 5.651584 4.833280 47 H 5.842283 9.677976 11.460566 3.491130 8.905624 48 H 4.842185 7.688946 9.846746 3.492782 7.233091 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572701 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568920 7.040526 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166605 6.699134 8.332874 6.603248 4.727327 27 C 5.217126 5.830203 7.057443 5.365850 4.119316 28 C 7.357799 7.829661 9.436956 7.676784 5.974431 29 C 6.579117 7.097687 8.327166 6.637394 5.504343 30 C 7.539898 8.008560 9.439473 7.696282 6.304057 31 C 8.914087 9.331453 10.738670 9.001612 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025086 42 H 5.084483 2.870895 3.915533 6.385464 5.613511 43 H 4.945540 5.449203 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353316 6.867829 8.598597 6.913332 4.857717 46 H 4.563707 5.238395 6.214086 4.601198 3.711199 47 H 8.297507 8.728304 10.419844 8.653575 6.871322 48 H 7.042614 7.535616 8.578724 6.964275 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286965 6.822389 4.495997 4.968146 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913193 7.792712 1.469597 9.263348 9.160906 25 C 4.872963 4.317712 7.249485 5.538847 5.043199 26 C 9.123297 9.148826 2.509597 10.488296 10.514154 27 C 8.115605 7.575801 2.480454 9.415114 8.945833 28 C 10.319256 10.143258 3.778283 11.676395 11.521165 29 C 9.436341 8.743973 3.759877 10.718599 10.103331 30 C 10.464988 9.967253 4.270428 11.786441 11.340184 31 C 11.810369 11.184780 5.698907 13.117176 12.547713 32 H 2.737014 3.852672 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743388 34 H 2.891723 4.125677 4.780398 4.168582 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353742 2.998931 5.341285 4.134716 3.840107 37 H 4.532376 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668795 4.780928 7.095495 4.354109 5.341675 43 H 7.573029 8.328271 2.219346 8.915062 9.581338 44 H 5.759224 4.866042 7.954523 6.319971 5.496430 45 H 9.244674 9.539159 2.743430 10.612910 10.879279 46 H 7.354778 6.618022 2.667357 8.608602 7.975702 47 H 11.249566 11.172438 4.654134 12.615845 12.549385 48 H 9.777736 8.828075 4.627650 11.004658 10.153467 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037196 8.844631 0.000000 24 C 7.818881 2.537353 9.797082 0.000000 25 C 2.088739 7.657309 5.589386 7.946453 0.000000 26 C 8.862939 3.025482 11.097317 1.402697 9.064217 27 C 7.984711 3.773955 9.757051 1.402233 7.758680 28 C 9.902622 4.408293 12.201454 2.424119 9.891018 29 C 9.122071 4.955587 10.990922 2.424830 8.704982 30 C 10.024503 5.215435 12.158400 2.801036 9.731457 31 C 11.252008 6.620272 13.428517 4.229535 10.809442 32 H 4.930824 4.211479 4.838607 5.685552 6.023370 33 H 3.202863 3.816507 6.126076 4.650518 3.870170 34 H 2.644789 4.594468 5.109626 6.045818 4.134127 35 H 6.391991 4.863346 5.725938 4.887791 6.513149 36 H 6.129252 5.779495 4.314443 6.389364 6.559635 37 H 6.991319 4.636317 5.930453 5.351451 7.578925 38 H 3.677036 5.657197 5.118488 5.617439 3.140621 39 H 4.676562 7.271158 3.372597 7.414520 4.264838 40 H 5.005811 8.508708 2.162030 9.979219 6.286145 41 H 5.754876 9.427748 2.144408 9.833104 5.510596 42 H 1.081211 6.934984 5.133605 8.207323 3.148502 43 H 7.603477 1.080668 9.816030 2.946979 8.462060 44 H 3.134424 8.477095 6.176307 8.510971 1.081432 45 H 9.013432 2.728763 11.340492 2.164408 9.441388 46 H 7.380047 4.038003 8.852419 2.146097 7.047862 47 H 10.755471 5.068601 13.191470 3.407417 10.804121 48 H 9.450342 5.897569 11.144761 3.408387 8.807523 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725509 4.967002 6.828982 6.204697 7.040119 34 H 7.068888 6.511099 8.290268 7.818771 8.626465 35 H 6.226425 4.672819 7.165454 5.859213 7.012551 36 H 7.684410 6.353342 8.742046 7.592870 8.706706 37 H 6.512766 5.538038 7.608118 6.788527 7.732867 38 H 6.938070 5.278526 7.794410 6.355126 7.544675 39 H 8.800230 7.018372 9.686722 8.094075 9.376971 40 H 11.145377 10.239278 12.382388 11.570187 12.582162 41 H 11.211812 9.487221 12.145808 10.566717 11.856794 42 H 9.183081 8.533722 10.303089 9.726974 10.555368 43 H 2.918083 4.319908 4.253430 5.319745 5.296389 44 H 9.627887 8.173489 10.343166 8.998766 10.058166 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357898 3.258344 0.000000 34 H 9.988498 2.601623 1.779663 0.000000 35 H 8.253811 3.058795 4.256966 4.739253 0.000000 36 H 9.985145 2.498109 4.714013 4.523973 1.776346 37 H 9.041027 2.475312 4.855035 4.871368 1.774353 38 H 8.712698 4.031751 2.592358 3.460473 3.481580 39 H 10.525764 4.311677 4.524648 4.584618 3.532026 40 H 13.939636 4.492691 6.144238 4.648626 6.441872 41 H 13.001249 5.798418 6.596812 6.120343 5.549360 42 H 11.829101 4.890919 3.587056 2.544328 6.824866 43 H 6.630531 5.144576 4.654976 5.374496 5.920462 44 H 11.039502 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837093 5.912202 7.075680 6.696527 46 H 4.596277 5.570192 4.496251 6.015875 3.807027 47 H 2.674027 8.950328 7.709034 9.123489 8.187722 48 H 2.674470 8.045955 6.706693 8.351615 6.071849 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154010 4.697137 2.411792 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393124 7.164718 4.507247 5.345638 4.643434 43 H 6.815850 5.598359 6.650637 8.331592 9.348623 44 H 7.243032 8.325245 3.664404 4.647505 7.102012 45 H 7.999400 6.733044 7.454286 9.302716 11.181023 46 H 5.516826 4.916978 4.383121 6.004448 9.485091 47 H 9.730303 8.526111 8.819262 10.742552 13.283889 48 H 7.835118 7.195716 6.452916 8.072281 11.914041 41 42 43 44 45 41 H 0.000000 42 H 6.217970 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773458 4.165658 9.284025 0.000000 45 H 11.648914 9.211005 2.254674 10.087542 0.000000 46 H 8.470176 7.992530 4.791078 7.437682 4.296215 47 H 13.195932 11.108652 4.702317 11.263243 2.453245 48 H 10.512151 10.144107 6.341852 8.983198 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496867239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002940 -0.000002037 2 9 0.000000438 -0.000002125 -0.000000354 3 9 -0.000000279 0.000001391 0.000000444 4 8 -0.000000294 0.000001390 0.000000615 5 7 0.000000121 -0.000000927 0.000002876 6 7 0.000000075 -0.000000239 -0.000001423 7 7 -0.000000206 0.000000359 0.000003661 8 7 0.000000020 -0.000000935 0.000005168 9 7 -0.000000370 0.000002186 -0.000000807 10 6 -0.000000010 0.000000090 0.000000207 11 6 0.000000123 -0.000000351 -0.000001483 12 6 0.000000205 -0.000001232 0.000001345 13 6 -0.000000084 0.000000425 0.000000258 14 6 -0.000000125 0.000001013 -0.000002594 15 6 0.000000243 -0.000001013 -0.000001578 16 6 0.000000126 -0.000000688 -0.000000007 17 6 -0.000000402 0.000001883 0.000000601 18 6 0.000000266 -0.000001159 -0.000001614 19 6 0.000000075 -0.000000396 0.000000039 20 6 -0.000000464 0.000002231 0.000000681 21 6 0.000000250 -0.000001710 0.000003826 22 6 0.000000587 -0.000002648 -0.000001918 23 6 -0.000000231 0.000001084 0.000000362 24 6 0.000000138 -0.000000459 -0.000001447 25 6 -0.000000166 0.000000260 0.000004966 26 6 0.000000348 -0.000001295 -0.000001727 27 6 -0.000000170 0.000001091 -0.000001020 28 6 0.000000186 -0.000000596 -0.000001674 29 6 -0.000000232 0.000001765 -0.000000758 30 6 -0.000000085 0.000000933 -0.000001136 31 6 -0.000000495 0.000001536 -0.000000836 32 1 0.000000296 -0.000001248 -0.000001849 33 1 0.000000233 -0.000001380 0.000001362 34 1 0.000000432 -0.000002314 0.000000979 35 1 -0.000000318 0.000001911 -0.000002267 36 1 -0.000000223 0.000001476 -0.000002553 37 1 -0.000000026 0.000000663 -0.000003786 38 1 -0.000000338 0.000001435 0.000001759 39 1 -0.000000575 0.000002764 0.000000826 40 1 0.000000260 -0.000001292 -0.000000195 41 1 -0.000000697 0.000003374 0.000000945 42 1 0.000000446 -0.000002764 0.000003498 43 1 0.000000778 -0.000003585 -0.000002128 44 1 -0.000000402 0.000001156 0.000005863 45 1 0.000000546 -0.000002493 -0.000002101 46 1 -0.000000332 0.000001726 -0.000000755 47 1 0.000000284 -0.000001294 -0.000001800 48 1 -0.000000589 0.000002946 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005863 RMS 0.000001598 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 0.000000024 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -4.55D-13 DEPred=-3.22D-12 R= 1.41D-01 Trust test= 1.41D-01 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.16536575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 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1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 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0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.333782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702357 2.570468 2 9 0 -3.564995 -1.114160 1.737633 3 9 0 -6.999103 -1.095557 -1.435131 4 8 0 -0.862145 0.280394 -1.255507 5 7 0 -2.126936 2.034445 0.725063 6 7 0 1.548476 -1.023544 0.234886 7 7 0 -1.823581 2.734426 -0.388058 8 7 0 -3.505482 3.733564 0.729307 9 7 0 8.645242 0.941909 -1.674413 10 6 0 -1.552603 -0.212125 -0.136559 11 6 0 -0.885707 -1.564386 0.263644 12 6 0 -1.427503 0.802197 1.023161 13 6 0 -3.028602 -0.454414 -0.474303 14 6 0 -0.803197 -2.516060 -0.930983 15 6 0 0.477798 -1.384756 0.873811 16 6 0 -3.962325 -0.889765 0.466356 17 6 0 -3.505771 -0.248707 -1.770252 18 6 0 2.649113 -0.969168 1.059426 19 6 0 -5.297606 -1.112373 0.175635 20 6 0 -4.837417 -0.458858 -2.113364 21 6 0 -3.131494 2.640550 1.374623 22 6 0 2.401409 -1.305554 2.367208 23 6 0 -5.712471 -0.887611 -1.128186 24 6 0 3.944248 -0.567406 0.492924 25 6 0 -2.680121 3.741449 -0.342093 26 6 0 5.121814 -0.587539 1.254825 27 6 0 4.012581 -0.151005 -0.844311 28 6 0 6.331139 -0.200209 0.703333 29 6 0 5.217087 0.237973 -1.407351 30 6 0 6.385640 0.216287 -0.634564 31 6 0 7.631327 0.616242 -1.208071 32 1 0 -1.529129 -2.009811 1.028757 33 1 0 -0.369359 1.031718 1.173148 34 1 0 -1.842800 0.403445 1.948677 35 1 0 -0.146165 -2.103366 -1.697942 36 1 0 -1.793765 -2.677193 -1.363966 37 1 0 -0.405035 -3.482885 -0.612472 38 1 0 -1.058663 1.234911 -1.317615 39 1 0 -2.798059 0.078624 -2.523536 40 1 0 -5.985818 -1.448906 0.941743 41 1 0 -5.195629 -0.296168 -3.123569 42 1 0 -3.545584 2.261319 2.298598 43 1 0 3.084232 -1.338190 3.204185 44 1 0 -2.700278 4.504336 -1.108312 45 1 0 5.100823 -0.914090 2.289255 46 1 0 3.102707 -0.136396 -1.433673 47 1 0 7.236267 -0.220365 1.300801 48 1 0 5.259429 0.559949 -2.442459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600774 4.267208 6.291880 0.000000 5 N 5.063961 3.606526 6.180725 2.932413 0.000000 6 N 2.560063 5.330483 8.709492 3.119715 4.806270 7 N 5.921082 4.728922 6.523125 2.774725 1.349458 8 N 7.144570 4.951837 6.341182 4.780282 2.188015 9 N 9.346241 12.843651 15.778278 9.539575 11.090129 10 C 3.853434 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661523 2.958339 6.378667 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088320 6.376617 2.815838 5.020146 15 C 1.747397 4.142896 7.830639 3.016980 4.300895 16 C 5.223973 1.350692 3.588875 3.734327 3.462165 17 C 6.250055 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252689 9.966286 4.387397 5.651914 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945908 3.797045 6.067258 4.199746 1.341055 22 C 1.710911 6.002581 10.142559 5.127385 5.861582 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631316 11.124445 5.184322 6.609297 25 C 7.062653 5.355857 6.576090 4.014755 2.087750 26 C 4.699993 8.716139 12.426205 6.546972 7.726566 27 C 4.971360 8.063112 11.067901 4.911023 6.703193 28 C 6.074219 9.991924 13.530337 7.470700 8.748325 29 C 6.288585 9.425718 12.288790 6.081276 7.855519 30 C 6.761531 10.315646 13.472683 7.274618 8.810122 31 C 8.186045 11.705943 14.731982 8.500242 10.048483 32 H 2.768399 2.334405 6.068544 3.302691 4.099465 33 H 3.267989 3.890440 7.435181 2.589534 2.072515 34 H 3.397293 2.305129 6.347017 3.353151 2.058671 35 H 4.379788 4.946727 6.931631 2.527982 5.188053 36 H 4.785271 3.898749 5.440788 3.102741 5.164744 37 H 3.825518 4.595563 7.061008 3.845089 5.932527 38 H 5.197554 4.597214 6.382297 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323010 3.850849 40 H 6.934186 2.570191 2.607898 5.836987 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446155 42 H 5.850922 3.421829 6.093943 4.874070 2.130738 43 H 2.446363 6.812723 11.102062 6.171107 6.684085 44 H 7.997385 6.357251 7.067214 4.608914 3.128953 45 H 4.430974 8.685661 12.661445 7.039113 7.961222 46 H 4.901271 7.447916 10.147243 3.990678 6.059856 47 H 6.773856 10.846979 14.522295 8.507041 9.648068 48 H 7.112381 9.906880 12.410761 6.241848 8.171029 6 7 8 9 10 6 N 0.000000 7 N 5.087354 0.000000 8 N 6.958234 2.252903 0.000000 9 N 7.607399 10.698789 12.696901 0.000000 10 C 3.226928 2.969654 4.486861 10.377516 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579268 2.425268 3.605171 10.428644 1.545785 13 C 4.666530 3.410017 4.383521 11.818148 1.533410 14 C 3.019473 5.376202 7.008331 10.088768 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294067 4.653281 12.918540 2.574774 17 C 5.492392 3.693143 4.701731 12.209582 2.546597 18 C 1.376308 5.984714 7.752657 6.861462 4.433724 19 C 6.846915 5.213872 5.196284 14.214280 3.864318 20 C 6.827356 4.717728 5.237483 13.562335 3.841697 21 C 6.052000 2.196928 1.323246 12.283058 3.593650 22 C 2.313833 6.462466 7.935162 7.769894 4.806106 23 C 7.389033 5.365670 5.447599 14.484110 4.329446 24 C 2.452421 6.704184 8.605388 5.392098 5.544173 25 C 6.396804 1.322826 1.352472 11.742077 4.116344 26 C 3.741540 7.872295 9.663246 4.830548 6.828230 27 C 2.828039 6.526459 8.607405 4.831674 5.610341 28 C 4.875570 8.735140 10.594071 3.509015 7.928364 29 C 4.212728 7.539379 9.636787 3.509857 6.902623 30 C 5.068657 8.590291 10.586108 2.591064 7.965379 31 C 6.463134 9.723910 11.726024 1.162565 9.283260 32 H 3.327853 4.960025 6.081283 10.933325 2.142472 33 H 2.963533 2.729714 4.163200 9.454084 2.159293 34 H 4.058834 3.300632 3.916767 11.109265 2.193479 35 H 2.788126 5.285240 7.158652 9.303929 2.827151 36 H 4.057272 5.498992 6.957699 11.052925 2.764281 37 H 3.253087 6.381034 7.968078 10.129858 3.498754 38 H 3.782599 1.922946 4.052170 9.714882 1.932041 39 H 5.264602 3.544455 4.943685 11.507190 2.708017 40 H 7.579325 6.049203 5.749364 15.054175 4.727130 41 H 7.569098 5.295114 5.825804 13.971492 4.711786 42 H 6.403021 3.226026 2.152159 12.889604 4.002485 43 H 3.357720 7.319634 8.675946 7.741085 5.824847 44 H 7.100251 2.102367 2.149253 11.905133 4.950401 45 H 4.105067 8.272064 9.904676 5.631901 7.116559 46 H 2.446784 5.796830 7.957589 5.651584 4.833234 47 H 5.842280 9.678010 11.460599 3.491130 8.905634 48 H 4.842189 7.688819 9.846603 3.492781 7.233053 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067795 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444979 5.903705 4.274698 2.218506 19 C 4.435866 4.400179 2.450247 4.836802 5.823825 20 C 4.742191 4.801621 2.440974 4.680282 6.167011 21 C 4.894826 2.531137 3.606650 6.109616 5.429631 22 C 3.911152 4.572707 6.187378 4.755301 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937105 5.568903 7.040521 5.325692 3.581817 25 C 5.633713 3.474503 4.212385 6.559424 6.142382 26 C 6.166602 6.699148 8.332879 6.603234 4.727325 27 C 5.217130 5.830143 7.057423 5.365885 4.119317 28 C 7.357797 7.829663 9.436959 7.676777 5.974429 29 C 6.579120 7.097627 8.327146 6.637427 5.504344 30 C 7.539899 8.008530 9.439464 7.696296 6.304057 31 C 8.914088 9.331419 10.738660 9.001627 7.714350 32 H 1.094437 2.813850 2.631894 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578104 34 H 2.761834 1.089980 2.830704 4.230452 3.120605 35 H 2.164542 4.181929 3.539036 1.090978 2.742197 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718562 38 H 3.219683 2.408841 2.728672 3.779487 3.745092 39 H 3.758317 3.870536 2.129938 3.639792 4.941123 40 H 5.146289 5.084519 3.426270 5.612975 6.464292 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084486 2.870896 3.915540 6.385469 5.613508 43 H 4.945540 5.449209 7.188816 5.796473 3.496614 44 H 6.481074 4.457462 5.009888 7.274361 6.979283 45 H 6.353308 6.867872 8.598610 6.913298 4.857712 46 H 4.563714 5.238300 6.214054 4.601258 3.711203 47 H 8.297503 8.728323 10.419852 8.653558 6.871319 48 H 7.042619 7.535533 8.578696 6.964325 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638459 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738764 4.286973 6.822377 4.496003 4.968155 22 C 6.654565 7.289052 1.372883 8.007193 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792710 1.469597 9.263343 9.160904 25 C 4.872964 4.317717 7.249476 5.538849 5.043204 26 C 9.123300 9.148832 2.509596 10.488299 10.514159 27 C 8.115587 7.575786 2.480455 9.415100 8.945823 28 C 10.319256 10.143263 3.778282 11.676395 11.521169 29 C 9.436322 8.743958 3.759877 10.718584 10.103321 30 C 10.464978 9.967248 4.270427 11.786433 11.340181 31 C 11.810357 11.184773 5.698906 13.117167 12.547709 32 H 2.737013 3.852669 4.305993 3.966690 4.819041 33 H 4.135343 4.487781 3.623210 5.466239 5.743389 34 H 2.891722 4.125677 4.780389 4.168581 5.119715 35 H 4.551933 3.838222 4.086938 5.570431 4.988470 36 H 3.353748 2.998930 5.341286 4.134723 3.840108 37 H 4.532378 4.627627 4.294395 5.493423 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603573 3.866747 2.148514 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668803 4.780937 7.095481 4.354118 5.341685 43 H 7.573029 8.328274 2.219346 8.915061 9.581340 44 H 5.759225 4.866046 7.954516 6.319973 5.496435 45 H 9.244685 9.539172 2.743428 10.612918 10.879288 46 H 7.354750 6.617997 2.667358 8.608580 7.975684 47 H 11.249572 11.172447 4.654133 12.615849 12.549393 48 H 9.777710 8.828053 4.627650 11.004638 10.153451 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037204 8.844632 0.000000 24 C 7.818856 2.537353 9.797079 0.000000 25 C 2.088739 7.657317 5.589390 7.946431 0.000000 26 C 8.862957 3.025483 11.097320 1.402697 9.064242 27 C 7.984627 3.773953 9.757040 1.402233 7.758588 28 C 9.902624 4.408293 12.201456 2.424119 9.891026 29 C 9.121982 4.955585 10.990911 2.424829 8.704884 30 C 10.024456 5.215433 12.158395 2.801035 9.731410 31 C 11.251953 6.620269 13.428512 4.229534 10.809385 32 H 4.930827 4.211479 4.838604 5.685552 6.023372 33 H 3.202862 3.816514 6.126076 4.650496 3.870171 34 H 2.644789 4.594470 5.109625 6.045800 4.134127 35 H 6.391994 4.863341 5.725946 4.887796 6.513150 36 H 6.129256 5.779493 4.314447 6.389369 6.559635 37 H 6.991322 4.636312 5.930454 5.351465 7.578926 38 H 3.677037 5.657207 5.118488 5.617430 3.140621 39 H 4.676569 7.271163 3.372597 7.414519 4.264843 40 H 5.005817 8.508706 2.162030 9.979214 6.286147 41 H 5.754885 9.427751 2.144408 9.833105 5.510602 42 H 1.081211 6.934984 5.133615 8.207297 3.148501 43 H 7.603481 1.080668 9.816031 2.946977 8.462068 44 H 3.134424 8.477103 6.176310 8.510949 1.081432 45 H 9.013493 2.728765 11.340500 2.164408 9.441458 46 H 7.379920 4.038000 8.852402 2.146097 7.047718 47 H 10.755499 5.068601 13.191476 3.407417 10.804158 48 H 9.450217 5.897566 11.144745 3.408387 8.807380 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137923 8.072445 7.516554 8.388428 33 H 5.725526 4.966928 6.828985 6.204626 7.040083 34 H 7.068899 6.511044 8.290269 7.818716 8.626436 35 H 6.226409 4.672855 7.165444 5.859248 7.012563 36 H 7.684397 6.353372 8.742039 7.592900 8.706718 37 H 6.512748 5.538096 7.608110 6.788584 7.732893 38 H 6.938088 5.278475 7.794419 6.355075 7.544654 39 H 8.800237 7.018358 9.686728 8.094061 9.376967 40 H 11.145378 10.239264 12.382387 11.570172 12.582154 41 H 11.211818 9.487214 12.145813 10.566710 11.856794 42 H 9.183095 8.533642 10.303088 9.726890 10.555321 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627914 8.173395 10.343176 8.998664 10.058117 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357859 3.258345 0.000000 34 H 9.988465 2.601624 1.779663 0.000000 35 H 8.253825 3.058795 4.256962 4.739252 0.000000 36 H 9.985158 2.498110 4.714011 4.523974 1.776346 37 H 9.041056 2.475311 4.855033 4.871367 1.774353 38 H 8.712674 4.031751 2.592360 3.460473 3.481579 39 H 10.525758 4.311674 4.524649 4.584618 3.532030 40 H 13.939627 4.492691 6.144238 4.648625 6.441879 41 H 13.001247 5.798414 6.596813 6.120343 5.549366 42 H 11.829046 4.890924 3.587054 2.544329 6.824870 43 H 6.630526 5.144576 4.654983 5.374499 5.920457 44 H 11.039443 6.955054 4.764171 5.186305 7.108649 45 H 4.580028 6.837084 5.912254 7.075718 6.696491 46 H 4.596277 5.570201 4.496137 6.015793 3.807095 47 H 2.674027 8.950324 7.709057 9.123505 8.187702 48 H 2.674469 8.045963 6.706596 8.351540 6.071902 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980839 4.814774 0.000000 39 H 3.154004 4.697135 2.411793 0.000000 40 H 4.939463 6.139853 6.048506 4.950082 0.000000 41 H 4.509785 6.277783 4.766567 2.499770 4.298833 42 H 6.393132 7.164723 4.507248 5.345646 4.643443 43 H 6.815848 5.598354 6.650647 8.331597 9.348621 44 H 7.243031 8.325245 3.664403 4.647510 7.102013 45 H 7.999369 6.732993 7.454326 9.302730 11.181030 46 H 5.516878 4.917073 4.383030 6.004421 9.485071 47 H 9.730286 8.526086 8.819286 10.742563 13.283892 48 H 7.835163 7.195797 6.452839 8.072259 11.914021 41 42 43 44 45 41 H 0.000000 42 H 6.217981 0.000000 43 H 10.472936 7.598093 0.000000 44 H 5.773463 4.165658 9.284035 0.000000 45 H 11.648923 9.211061 2.254683 10.087615 0.000000 46 H 8.470163 7.992412 4.791072 7.437533 4.296215 47 H 13.195940 11.108675 4.702319 11.263284 2.453247 48 H 10.512140 10.143989 6.341845 8.983044 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501798671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2852 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002869 -0.000001876 2 9 0.000000445 -0.000002123 -0.000000353 3 9 -0.000000305 0.000001392 0.000000419 4 8 -0.000000301 0.000001456 0.000000660 5 7 0.000000211 -0.000000916 0.000002869 6 7 -0.000000010 -0.000000255 -0.000001373 7 7 -0.000000254 0.000000384 0.000003723 8 7 0.000000066 -0.000000941 0.000005151 9 7 -0.000000393 0.000002163 -0.000000784 10 6 -0.000000100 0.000000105 0.000000182 11 6 0.000000137 -0.000000374 -0.000001515 12 6 0.000000187 -0.000001292 0.000001353 13 6 -0.000000067 0.000000399 0.000000435 14 6 -0.000000144 0.000001079 -0.000002551 15 6 0.000000282 -0.000001025 -0.000001778 16 6 0.000000248 -0.000000641 -0.000000114 17 6 -0.000000418 0.000001887 0.000000582 18 6 0.000000420 -0.000001084 -0.000001545 19 6 -0.000000013 -0.000000406 -0.000000038 20 6 -0.000000393 0.000002257 0.000000640 21 6 0.000000168 -0.000001720 0.000003809 22 6 0.000000524 -0.000002716 -0.000002038 23 6 -0.000000235 0.000001043 0.000000495 24 6 0.000000047 -0.000000471 -0.000001468 25 6 -0.000000156 0.000000269 0.000004895 26 6 0.000000258 -0.000001282 -0.000001744 27 6 -0.000000178 0.000001028 -0.000000904 28 6 0.000000190 -0.000000599 -0.000001595 29 6 -0.000000355 0.000001743 -0.000000851 30 6 -0.000000148 0.000000888 -0.000001040 31 6 -0.000000245 0.000001631 -0.000000981 32 1 0.000000270 -0.000001269 -0.000001845 33 1 0.000000241 -0.000001383 0.000001347 34 1 0.000000441 -0.000002300 0.000000994 35 1 -0.000000316 0.000001900 -0.000002275 36 1 -0.000000230 0.000001460 -0.000002560 37 1 -0.000000005 0.000000650 -0.000003795 38 1 -0.000000324 0.000001402 0.000001741 39 1 -0.000000595 0.000002775 0.000000808 40 1 0.000000282 -0.000001291 -0.000000187 41 1 -0.000000695 0.000003379 0.000000951 42 1 0.000000454 -0.000002798 0.000003517 43 1 0.000000759 -0.000003586 -0.000002126 44 1 -0.000000406 0.000001157 0.000005882 45 1 0.000000559 -0.000002465 -0.000002101 46 1 -0.000000327 0.000001703 -0.000000767 47 1 0.000000296 -0.000001267 -0.000001798 48 1 -0.000000562 0.000002924 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005882 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000028 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= 3.73D-11 DEPred=-1.33D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.59806949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 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2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 -0.00000 0.00000 -0.00000 -0.00000 3.10424 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00000 -0.00000 -0.98690 D11 1.09877 -0.00000 0.00000 -0.00000 -0.00000 1.09876 D12 -3.12427 -0.00000 0.00000 -0.00001 -0.00001 -3.12428 D13 2.10793 -0.00000 0.00000 -0.00001 -0.00001 2.10792 D14 -2.08958 -0.00000 0.00000 -0.00001 -0.00001 -2.08960 D15 -0.02944 -0.00000 0.00000 -0.00001 -0.00001 -0.02945 D16 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00569 D17 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D18 -3.10441 -0.00000 0.00000 0.00000 0.00000 -3.10441 D19 0.04456 0.00000 0.00000 0.00001 0.00001 0.04457 D20 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D21 -3.12261 -0.00000 0.00000 -0.00000 -0.00000 -3.12261 D22 0.00356 -0.00000 0.00000 0.00000 0.00000 0.00356 D23 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D26 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D27 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13842 0.00000 0.00000 0.00000 0.00000 3.13843 D30 -0.92045 -0.00000 0.00000 -0.00001 -0.00001 -0.92046 D31 1.24679 -0.00000 0.00000 -0.00001 -0.00001 1.24678 D32 -2.98773 -0.00000 0.00000 -0.00001 -0.00001 -2.98774 D33 -2.99102 -0.00000 0.00000 -0.00001 -0.00001 -2.99103 D34 -0.82378 -0.00000 0.00000 -0.00001 -0.00001 -0.82379 D35 1.22489 -0.00000 0.00000 -0.00001 -0.00001 1.22488 D36 1.17608 -0.00000 0.00000 -0.00001 -0.00001 1.17607 D37 -2.93987 0.00000 0.00000 -0.00001 -0.00001 -2.93988 D38 -0.89120 -0.00000 0.00000 -0.00001 -0.00001 -0.89121 D39 1.16809 0.00000 0.00000 0.00000 0.00000 1.16809 D40 -0.91639 0.00000 0.00000 0.00000 0.00000 -0.91638 D41 -3.01735 -0.00000 0.00000 0.00000 0.00000 -3.01735 D42 -3.06381 0.00000 0.00000 0.00000 0.00000 -3.06381 D43 1.13490 0.00000 0.00000 0.00000 0.00000 1.13490 D44 -0.96607 0.00000 0.00000 0.00000 0.00000 -0.96607 D45 -0.95781 -0.00000 0.00000 0.00000 0.00000 -0.95780 D46 -3.04228 -0.00000 0.00000 0.00000 0.00000 -3.04228 D47 1.13994 -0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 -0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98314 0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 -0.00000 0.00000 -0.00000 -0.00000 1.12619 D55 -0.97609 -0.00000 0.00000 -0.00001 -0.00001 -0.97610 D56 -3.06537 -0.00000 0.00000 -0.00001 -0.00001 -3.06538 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11223 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02295 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 -0.00001 -0.00001 1.06339 D62 -1.02588 -0.00000 0.00000 -0.00001 -0.00001 -1.02589 D63 1.92461 -0.00000 0.00000 -0.00003 -0.00003 1.92458 D64 -1.24466 -0.00000 0.00000 -0.00002 -0.00002 -1.24468 D65 -2.17971 -0.00000 0.00000 -0.00003 -0.00003 -2.17973 D66 0.93422 -0.00000 0.00000 -0.00002 -0.00002 0.93419 D67 -0.11353 -0.00000 0.00000 -0.00003 -0.00003 -0.11356 D68 3.00039 -0.00000 0.00000 -0.00002 -0.00002 3.00037 D69 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D70 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D71 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D72 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D73 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D74 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12935 -0.00000 0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13870 D78 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D79 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D82 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13672 -0.00000 0.00000 -0.00001 -0.00001 -3.13673 D87 3.13966 0.00000 0.00000 0.00000 0.00000 3.13967 D88 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D89 -3.05752 -0.00000 0.00000 -0.00006 -0.00006 -3.05758 D90 0.08455 -0.00000 0.00000 -0.00006 -0.00006 0.08449 D91 0.08761 -0.00000 0.00000 -0.00007 -0.00007 0.08754 D92 -3.05351 -0.00000 0.00000 -0.00007 -0.00007 -3.05358 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.568131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702319 2.570470 2 9 0 -3.565000 -1.114186 1.737619 3 9 0 -6.999090 -1.095567 -1.435165 4 8 0 -0.862144 0.280429 -1.255487 5 7 0 -2.126962 2.034443 0.725097 6 7 0 1.548483 -1.023538 0.234881 7 7 0 -1.823604 2.734443 -0.388011 8 7 0 -3.505530 3.733544 0.729349 9 7 0 8.645266 0.941831 -1.674441 10 6 0 -1.552606 -0.212110 -0.136550 11 6 0 -0.885701 -1.564372 0.263638 12 6 0 -1.427519 0.802198 1.023184 13 6 0 -3.028600 -0.454406 -0.474305 14 6 0 -0.803185 -2.516032 -0.930998 15 6 0 0.477803 -1.384739 0.873807 16 6 0 -3.962325 -0.889777 0.466342 17 6 0 -3.505764 -0.248684 -1.770255 18 6 0 2.649118 -0.969153 1.059423 19 6 0 -5.297602 -1.112392 0.175611 20 6 0 -4.837407 -0.458841 -2.113376 21 6 0 -3.131535 2.640526 1.374654 22 6 0 2.401410 -1.305523 2.367209 23 6 0 -5.712463 -0.887615 -1.128209 24 6 0 3.944257 -0.567406 0.492918 25 6 0 -2.680158 3.741454 -0.342042 26 6 0 5.121809 -0.587464 1.254842 27 6 0 4.012608 -0.151097 -0.844345 28 6 0 6.331138 -0.200153 0.703344 29 6 0 5.217117 0.237861 -1.407391 30 6 0 6.385657 0.216248 -0.634582 31 6 0 7.631348 0.616182 -1.208094 32 1 0 -1.529120 -2.009809 1.028746 33 1 0 -0.369378 1.031727 1.173178 34 1 0 -1.842817 0.403432 1.948694 35 1 0 -0.146159 -2.103325 -1.697955 36 1 0 -1.793753 -2.677171 -1.363980 37 1 0 -0.405012 -3.482856 -0.612499 38 1 0 -1.058668 1.234945 -1.317584 39 1 0 -2.798051 0.078663 -2.523531 40 1 0 -5.985816 -1.448941 0.941711 41 1 0 -5.195614 -0.296140 -3.123581 42 1 0 -3.545630 2.261276 2.298619 43 1 0 3.084231 -1.338157 3.204187 44 1 0 -2.700316 4.504352 -1.108251 45 1 0 5.100805 -0.913935 2.289297 46 1 0 3.102743 -0.136545 -1.433724 47 1 0 7.236255 -0.220251 1.300830 48 1 0 5.259472 0.559764 -2.442521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600757 4.267208 6.291881 0.000000 5 N 5.063935 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330492 8.709492 3.119719 4.806293 7 N 5.921054 4.728923 6.523126 2.774726 1.349457 8 N 7.144544 4.951831 6.341167 4.780278 2.188015 9 N 9.346243 12.843674 15.778281 9.539593 11.090198 10 C 3.853421 2.894128 5.668429 1.404048 2.473726 11 C 2.831030 3.090943 6.362329 2.389893 3.834729 12 C 3.661499 2.958339 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906181 14 C 3.915810 4.088314 6.376609 2.815841 5.020145 15 C 1.747397 4.142901 7.830639 3.016974 4.300898 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250049 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252699 9.966287 4.387394 5.651929 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395901 4.108364 2.353352 4.133426 4.649721 21 C 5.945884 3.797038 6.067245 4.199742 1.341055 22 C 1.710911 6.002586 10.142560 5.127372 5.861575 23 C 7.490146 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631329 11.124446 5.184326 6.609329 25 C 7.062625 5.355854 6.576083 4.014754 2.087750 26 C 4.699993 8.716144 12.426202 6.546960 7.726558 27 C 4.971361 8.063139 11.067908 4.911054 6.703286 28 C 6.074220 9.991933 13.530335 7.470695 8.748334 29 C 6.288587 9.425746 12.288797 6.081307 7.855616 30 C 6.761533 10.315666 13.472685 7.274631 8.810178 31 C 8.186047 11.705964 14.731985 8.500258 10.048547 32 H 2.768403 2.334405 6.068548 3.302691 4.099463 33 H 3.267959 3.890441 7.435181 2.589532 2.072515 34 H 3.397271 2.305131 6.347019 3.353151 2.058671 35 H 4.379801 4.946720 6.931616 2.527982 5.188052 36 H 4.785280 3.898737 5.440779 3.102752 5.164744 37 H 3.825539 4.595560 7.061005 3.845090 5.932526 38 H 5.197532 4.597214 6.382298 0.976513 2.439876 39 H 6.458065 4.490934 4.495786 2.323011 3.850846 40 H 6.934188 2.570190 2.607899 5.836986 5.203041 41 H 8.351359 5.192241 2.596606 4.754069 5.446151 42 H 5.850901 3.421818 6.093925 4.874066 2.130738 43 H 2.446362 6.812728 11.102063 6.171093 6.684075 44 H 7.997357 6.357250 7.067208 4.608913 3.128953 45 H 4.430975 8.685656 12.661440 7.039088 7.961173 46 H 4.901272 7.447952 10.147254 3.990735 6.059993 47 H 6.773856 10.846982 14.522290 8.507027 9.648054 48 H 7.112382 9.906916 12.410771 6.241895 8.171162 6 7 8 9 10 6 N 0.000000 7 N 5.087375 0.000000 8 N 6.958259 2.252903 0.000000 9 N 7.607399 10.698860 12.696997 0.000000 10 C 3.226938 2.969655 4.486856 10.377538 0.000000 11 C 2.493709 4.447934 5.928600 10.043732 1.559976 12 C 3.579291 2.425268 3.605171 10.428695 1.545785 13 C 4.666535 3.410018 4.383511 11.818162 1.533410 14 C 3.019463 5.376205 7.008325 10.088745 2.549673 15 C 1.298094 4.884293 6.487267 8.866451 2.553124 16 C 5.517289 4.294068 4.653271 12.918556 2.574773 17 C 5.492393 3.693144 4.701718 12.209588 2.546597 18 C 1.376308 5.984725 7.752677 6.861463 4.433729 19 C 6.846919 5.213873 5.196272 14.214293 3.864318 20 C 6.827355 4.717728 5.237468 13.562338 3.841697 21 C 6.052026 2.196928 1.323246 12.283143 3.593646 22 C 2.313833 6.462454 7.935157 7.769896 4.806100 23 C 7.389034 5.365671 5.447585 14.484117 4.329446 24 C 2.452421 6.704212 8.605428 5.392099 5.544183 25 C 6.396827 1.322826 1.352472 11.742164 4.116342 26 C 3.741542 7.872280 9.663241 4.830548 6.828226 27 C 2.828036 6.526557 8.607516 4.831675 5.610374 28 C 4.875572 8.735143 10.594087 3.509015 7.928365 29 C 4.212725 7.539483 9.636909 3.509858 6.902656 30 C 5.068657 8.590347 10.586182 2.591064 7.965396 31 C 6.463134 9.723975 11.726111 1.162565 9.283280 32 H 3.327852 4.960025 6.081278 10.933323 2.142473 33 H 2.963563 2.729712 4.163202 9.454144 2.159293 34 H 4.058856 3.300632 3.916767 11.109315 2.193480 35 H 2.788120 5.285241 7.158646 9.303908 2.827149 36 H 4.057266 5.498998 6.957692 11.052904 2.764283 37 H 3.253067 6.381035 7.968074 10.129814 3.498754 38 H 3.782609 1.922948 4.052168 9.714917 1.932041 39 H 5.264603 3.544455 4.943673 11.507195 2.708018 40 H 7.579330 6.049204 5.749353 15.054189 4.727129 41 H 7.569097 5.295114 5.825788 13.971490 4.711786 42 H 6.403047 3.226026 2.152160 12.889690 4.002478 43 H 3.357720 7.319618 8.675940 7.741090 5.824840 44 H 7.100272 2.102367 2.149252 11.905225 4.950400 45 H 4.105073 8.272006 9.904620 5.631900 7.116542 46 H 2.446778 5.796981 7.957748 5.651584 4.833285 47 H 5.842283 9.677988 11.460586 3.491130 8.905628 48 H 4.842185 7.688966 9.846771 3.492782 7.233097 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818040 4.486173 17 C 3.568261 3.636860 1.396242 3.626175 4.914315 18 C 3.671853 4.444994 5.903708 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836794 5.823827 20 C 4.742190 4.801621 2.440974 4.680277 6.167009 21 C 4.894823 2.531137 3.606640 6.109610 5.429634 22 C 3.911152 4.572700 6.187375 4.755306 2.436552 23 C 5.068813 5.083768 2.796137 5.176064 6.524921 24 C 4.937105 5.568929 7.040527 5.325682 3.581817 25 C 5.633712 3.474503 4.212380 6.559423 6.142382 26 C 6.166605 6.699143 8.332876 6.603244 4.727327 27 C 5.217126 5.830216 7.057445 5.365845 4.119316 28 C 7.357799 7.829672 9.436959 7.676779 5.974431 29 C 6.579116 7.097701 8.327168 6.637388 5.504343 30 C 7.539898 8.008573 9.439475 7.696276 6.304057 31 C 8.914087 9.331467 10.738673 9.001605 7.714350 32 H 1.094437 2.813847 2.631897 2.150312 2.107715 33 H 2.798853 1.093089 3.463272 4.147570 2.578109 34 H 2.761835 1.089980 2.830705 4.230452 3.120611 35 H 2.164542 4.181931 3.539027 1.090978 2.742199 36 H 2.170719 4.235409 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093039 2.718560 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758318 3.870535 2.129939 3.639793 4.941120 40 H 5.146287 5.084519 3.426270 5.612966 6.464294 41 H 5.626457 5.709688 3.426319 5.387835 7.025085 42 H 5.084481 2.870895 3.915528 6.385460 5.613513 43 H 4.945540 5.449200 7.188812 5.796478 3.496614 44 H 6.481074 4.457462 5.009884 7.274360 6.979283 45 H 6.353316 6.867836 8.598598 6.913329 4.857717 46 H 4.563707 5.238407 6.214088 4.601192 3.711199 47 H 8.297506 8.728315 10.419846 8.653570 6.871321 48 H 7.042613 7.535631 8.578726 6.964268 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638465 6.812395 0.000000 19 C 1.384575 2.782637 7.997000 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738754 4.286961 6.822397 4.495992 4.968142 22 C 6.654566 7.289048 1.372883 8.007196 8.555289 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913196 7.792711 1.469597 9.263350 9.160904 25 C 4.872960 4.317710 7.249490 5.538845 5.043196 26 C 9.123300 9.148825 2.509597 10.488299 10.514153 27 C 8.115608 7.575800 2.480454 9.415116 8.945831 28 C 10.319260 10.143258 3.778283 11.676398 11.521164 29 C 9.436344 8.743972 3.759877 10.718600 10.103329 30 C 10.464992 9.967253 4.270428 11.786443 11.340182 31 C 11.810372 11.184779 5.698907 13.117178 12.547711 32 H 2.737015 3.852673 4.305994 3.966693 4.819045 33 H 4.135343 4.487779 3.623227 5.466240 5.743388 34 H 2.891724 4.125678 4.780405 4.168583 5.119716 35 H 4.551923 3.838211 4.086938 5.570419 4.988457 36 H 3.353738 2.998932 5.341284 4.134711 3.840105 37 H 4.532376 4.627627 4.294385 5.493419 5.571662 38 H 4.015975 2.897299 4.925027 5.070324 4.216759 39 H 3.351529 1.084177 6.603569 3.866747 2.148513 40 H 2.152476 3.866010 8.649054 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668788 4.780922 7.095504 4.354102 5.341669 43 H 7.573030 8.328269 2.219346 8.915064 9.581337 44 H 5.759222 4.866041 7.954528 6.319969 5.496428 45 H 9.244678 9.539159 2.743430 10.612913 10.879278 46 H 7.354781 6.618021 2.667357 8.608603 7.975700 47 H 11.249570 11.172437 4.654134 12.615848 12.549384 48 H 9.777739 8.828074 4.627650 11.004660 10.153465 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037191 8.844632 0.000000 24 C 7.818895 2.537353 9.797082 0.000000 25 C 2.088739 7.657307 5.589384 7.946465 0.000000 26 C 8.862955 3.025482 11.097318 1.402697 9.064230 27 C 7.984729 3.773955 9.757050 1.402233 7.758696 28 C 9.902641 4.408293 12.201455 2.424119 9.891034 29 C 9.122092 4.955587 10.990921 2.424830 8.705003 30 C 10.024525 5.215435 12.158400 2.801036 9.731477 31 C 11.252032 6.620272 13.428517 4.229534 10.809465 32 H 4.930822 4.211480 4.838608 5.685552 6.023369 33 H 3.202865 3.816505 6.126076 4.650530 3.870171 34 H 2.644789 4.594469 5.109627 6.045828 4.134127 35 H 6.391989 4.863348 5.725932 4.887789 6.513147 36 H 6.129248 5.779496 4.314439 6.389361 6.559636 37 H 6.991317 4.636318 5.930452 5.351443 7.578924 38 H 3.677035 5.657192 5.118489 5.617441 3.140621 39 H 4.676558 7.271155 3.372597 7.414518 4.264836 40 H 5.005806 8.508711 2.162030 9.979222 6.286143 41 H 5.754872 9.427746 2.144408 9.833102 5.510593 42 H 1.081211 6.934987 5.133598 8.207339 3.148502 43 H 7.603477 1.080668 9.816031 2.946979 8.462055 44 H 3.134424 8.477091 6.176305 8.510983 1.081432 45 H 9.013445 2.728763 11.340494 2.164408 9.441397 46 H 7.380064 4.038003 8.852418 2.146097 7.047878 47 H 10.755490 5.068601 13.191471 3.407417 10.804137 48 H 9.450365 5.897568 11.144760 3.408387 8.807547 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137917 8.072447 7.516548 8.388426 33 H 5.725520 4.967018 6.828996 6.204715 7.040135 34 H 7.068898 6.511111 8.290280 7.818784 8.626479 35 H 6.226423 4.672814 7.165450 5.859207 7.012546 36 H 7.684407 6.353337 8.742042 7.592865 8.706701 37 H 6.512758 5.538027 7.608107 6.788514 7.732855 38 H 6.938073 5.278533 7.794414 6.355134 7.544681 39 H 8.800228 7.018371 9.686720 8.094074 9.376969 40 H 11.145381 10.239280 12.382392 11.570189 12.582166 41 H 11.211810 9.487218 12.145805 10.566713 11.856791 42 H 9.183098 8.533740 10.303110 9.726996 10.555390 43 H 2.918083 4.319908 4.253430 5.319745 5.296389 44 H 9.627899 8.173506 10.343182 8.998788 10.058186 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357915 3.258343 0.000000 34 H 9.988512 2.601622 1.779663 0.000000 35 H 8.253805 3.058795 4.256968 4.739253 0.000000 36 H 9.985139 2.498108 4.714015 4.523972 1.776346 37 H 9.041014 2.475313 4.855036 4.871368 1.774353 38 H 8.712706 4.031751 2.592357 3.460473 3.481580 39 H 10.525762 4.311679 4.524648 4.584619 3.532021 40 H 13.939639 4.492692 6.144238 4.648627 6.441866 41 H 13.001245 5.798419 6.596811 6.120344 5.549353 42 H 11.829125 4.890915 3.587058 2.544328 6.824862 43 H 6.630531 5.144577 4.654972 5.374495 5.920465 44 H 11.039525 6.955052 4.764170 5.186305 7.108647 45 H 4.580027 6.837093 5.912210 7.075688 6.696526 46 H 4.596277 5.570192 4.496267 6.015886 3.807021 47 H 2.674027 8.950327 7.709047 9.123501 8.187718 48 H 2.674470 8.045954 6.706711 8.351629 6.071842 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980848 4.814775 0.000000 39 H 3.154013 4.697137 2.411793 0.000000 40 H 4.939448 6.139849 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298834 42 H 6.393118 7.164715 4.507245 5.345634 4.643427 43 H 6.815852 5.598361 6.650630 8.331589 9.348627 44 H 7.243034 8.325244 3.664404 4.647504 7.102010 45 H 7.999398 6.733038 7.454287 9.302714 11.181028 46 H 5.516822 4.916967 4.383129 6.004446 9.485093 47 H 9.730299 8.526101 8.819266 10.742550 13.283893 48 H 7.835112 7.195703 6.452926 8.072280 11.914043 41 42 43 44 45 41 H 0.000000 42 H 6.217964 0.000000 43 H 10.472931 7.598094 0.000000 44 H 5.773456 4.165658 9.284020 0.000000 45 H 11.648912 9.211020 2.254675 10.087550 0.000000 46 H 8.470173 7.992546 4.791078 7.437698 4.296215 47 H 13.195929 11.108673 4.702317 11.263259 2.453245 48 H 10.512147 10.144130 6.341852 8.983222 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758347 0.0625081 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496174217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2421 917. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2828 2534. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000515 -0.000003020 -0.000002176 2 9 0.000000414 -0.000002116 -0.000000426 3 9 -0.000000241 0.000001389 0.000000478 4 8 -0.000000302 0.000001343 0.000000556 5 7 0.000000293 -0.000000881 0.000002516 6 7 0.000000155 -0.000000248 -0.000001340 7 7 -0.000000338 0.000000313 0.000003818 8 7 -0.000000054 -0.000000669 0.000004974 9 7 -0.000000465 0.000002178 -0.000000773 10 6 0.000000162 0.000000089 0.000000252 11 6 0.000000189 -0.000000342 -0.000001364 12 6 0.000000153 -0.000001047 0.000001361 13 6 -0.000000058 0.000000458 0.000000051 14 6 -0.000000108 0.000000933 -0.000002625 15 6 0.000000235 -0.000000978 -0.000001473 16 6 0.000000027 -0.000000792 0.000000338 17 6 -0.000000503 0.000001887 0.000000475 18 6 0.000000184 -0.000001181 -0.000001734 19 6 0.000000093 -0.000000385 0.000000053 20 6 -0.000000532 0.000002193 0.000000780 21 6 0.000000343 -0.000001868 0.000003972 22 6 0.000000698 -0.000002571 -0.000001933 23 6 -0.000000173 0.000001159 0.000000155 24 6 0.000000146 -0.000000463 -0.000001437 25 6 -0.000000083 0.000000078 0.000005087 26 6 0.000000274 -0.000001325 -0.000001762 27 6 -0.000000207 0.000001101 -0.000000979 28 6 0.000000124 -0.000000733 -0.000001333 29 6 -0.000000539 0.000001767 -0.000000860 30 6 -0.000000268 0.000000893 -0.000001114 31 6 0.000000023 0.000001681 -0.000001052 32 1 0.000000304 -0.000001229 -0.000001862 33 1 0.000000201 -0.000001397 0.000001372 34 1 0.000000409 -0.000002354 0.000000995 35 1 -0.000000307 0.000001933 -0.000002279 36 1 -0.000000243 0.000001490 -0.000002556 37 1 -0.000000048 0.000000680 -0.000003783 38 1 -0.000000347 0.000001468 0.000001761 39 1 -0.000000541 0.000002754 0.000000865 40 1 0.000000245 -0.000001296 -0.000000182 41 1 -0.000000683 0.000003367 0.000000973 42 1 0.000000368 -0.000002766 0.000003613 43 1 0.000000801 -0.000003585 -0.000002110 44 1 -0.000000409 0.000001156 0.000005862 45 1 0.000000564 -0.000002502 -0.000002118 46 1 -0.000000278 0.000001745 -0.000000745 47 1 0.000000361 -0.000001293 -0.000001801 48 1 -0.000000553 0.000002986 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000070 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -5.05D-11 DEPred=-1.57D-11 R= 3.22D+00 Trust test= 3.22D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-8.89201896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28813 0.71187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 0.00000 2.27413 A6 1.95597 0.00000 -0.00000 0.00000 -0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87370 -0.00000 0.00000 -0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 0.00000 1.85544 A18 1.91998 0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 -0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 -0.00000 0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 0.00000 -0.00000 2.14723 A28 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 0.00000 1.89143 A36 1.98252 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.531777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702342 2.570470 2 9 0 -3.564997 -1.114169 1.737628 3 9 0 -6.999098 -1.095561 -1.435144 4 8 0 -0.862144 0.280406 -1.255499 5 7 0 -2.126945 2.034445 0.725074 6 7 0 1.548479 -1.023542 0.234885 7 7 0 -1.823588 2.734432 -0.388042 8 7 0 -3.505499 3.733557 0.729319 9 7 0 8.645250 0.941883 -1.674424 10 6 0 -1.552604 -0.212120 -0.136555 11 6 0 -0.885705 -1.564381 0.263643 12 6 0 -1.427509 0.802198 1.023169 13 6 0 -3.028601 -0.454412 -0.474304 14 6 0 -0.803193 -2.516050 -0.930987 15 6 0 0.477800 -1.384749 0.873811 16 6 0 -3.962325 -0.889770 0.466351 17 6 0 -3.505768 -0.248700 -1.770253 18 6 0 2.649115 -0.969163 1.059426 19 6 0 -5.297605 -1.112380 0.175626 20 6 0 -4.837413 -0.458853 -2.113369 21 6 0 -3.131509 2.640542 1.374632 22 6 0 2.401409 -1.305542 2.367209 23 6 0 -5.712468 -0.887613 -1.128194 24 6 0 3.944251 -0.567406 0.492921 25 6 0 -2.680134 3.741450 -0.342078 26 6 0 5.121813 -0.587518 1.254829 27 6 0 4.012589 -0.151032 -0.844322 28 6 0 6.331139 -0.200195 0.703335 29 6 0 5.217096 0.237939 -1.407364 30 6 0 6.385646 0.216274 -0.634571 31 6 0 7.631334 0.616222 -1.208080 32 1 0 -1.529126 -2.009810 1.028755 33 1 0 -0.369366 1.031721 1.173159 34 1 0 -1.842807 0.403441 1.948683 35 1 0 -0.146164 -2.103352 -1.697945 36 1 0 -1.793761 -2.677187 -1.363968 37 1 0 -0.405027 -3.482875 -0.612480 38 1 0 -1.058664 1.234922 -1.317604 39 1 0 -2.798055 0.078637 -2.523534 40 1 0 -5.985818 -1.448918 0.941731 41 1 0 -5.195622 -0.296159 -3.123574 42 1 0 -3.545601 2.261305 2.298604 43 1 0 3.084232 -1.338177 3.204186 44 1 0 -2.700290 4.504341 -1.108293 45 1 0 5.100819 -0.914046 2.289266 46 1 0 3.102717 -0.136439 -1.433687 47 1 0 7.236265 -0.220334 1.300808 48 1 0 5.259441 0.559894 -2.442478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063952 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119716 4.806278 7 N 5.921071 4.728922 6.523126 2.774725 1.349457 8 N 7.144561 4.951835 6.341177 4.780280 2.188015 9 N 9.346242 12.843659 15.778278 9.539580 11.090152 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661515 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387395 5.651920 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945900 3.797043 6.067253 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127380 5.861580 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124445 5.184322 6.609308 25 C 7.062643 5.355856 6.576088 4.014754 2.087749 26 C 4.699993 8.716142 12.426204 6.546968 7.726566 27 C 4.971360 8.063121 11.067902 4.911031 6.703222 28 C 6.074220 9.991928 13.530336 7.470698 8.748330 29 C 6.288586 9.425727 12.288791 6.081285 7.855550 30 C 6.761532 10.315653 13.472683 7.274622 8.810141 31 C 8.186046 11.705951 14.731982 8.500247 10.048505 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267978 3.890441 7.435181 2.589533 2.072515 34 H 3.397286 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946724 6.931624 2.527982 5.188052 36 H 4.785274 3.898744 5.440784 3.102746 5.164744 37 H 3.825525 4.595562 7.061007 3.845090 5.932526 38 H 5.197546 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570191 2.607899 5.836987 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446153 42 H 5.850916 3.421825 6.093936 4.874068 2.130738 43 H 2.446363 6.812725 11.102063 6.171101 6.684081 44 H 7.997375 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685662 12.661444 7.039105 7.961210 46 H 4.901271 7.447927 10.147245 3.990694 6.059897 47 H 6.773856 10.846982 14.522293 8.507037 9.648067 48 H 7.112381 9.906891 12.410763 6.241862 8.171070 6 7 8 9 10 6 N 0.000000 7 N 5.087361 0.000000 8 N 6.958243 2.252903 0.000000 9 N 7.607399 10.698812 12.696934 0.000000 10 C 3.226932 2.969654 4.486859 10.377523 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579276 2.425268 3.605171 10.428662 1.545785 13 C 4.666531 3.410018 4.383517 11.818152 1.533410 14 C 3.019470 5.376203 7.008328 10.088760 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294068 4.653278 12.918545 2.574774 17 C 5.492392 3.693144 4.701726 12.209583 2.546597 18 C 1.376308 5.984718 7.752665 6.861463 4.433726 19 C 6.846916 5.213873 5.196280 14.214284 3.864318 20 C 6.827355 4.717728 5.237478 13.562335 3.841697 21 C 6.052010 2.196928 1.323246 12.283088 3.593648 22 C 2.313833 6.462462 7.935161 7.769895 4.806104 23 C 7.389033 5.365671 5.447594 14.484112 4.329446 24 C 2.452421 6.704193 8.605402 5.392099 5.544176 25 C 6.396812 1.322826 1.352472 11.742106 4.116343 26 C 3.741540 7.872292 9.663248 4.830549 6.828230 27 C 2.828038 6.526489 8.607440 4.831675 5.610351 28 C 4.875571 8.735143 10.594080 3.509015 7.928365 29 C 4.212727 7.539411 9.636826 3.509857 6.902633 30 C 5.068657 8.590310 10.586133 2.591064 7.965385 31 C 6.463134 9.723931 11.726054 1.162565 9.283266 32 H 3.327852 4.960025 6.081281 10.933325 2.142472 33 H 2.963544 2.729713 4.163201 9.454105 2.159293 34 H 4.058843 3.300632 3.916767 11.109283 2.193480 35 H 2.788124 5.285240 7.158649 9.303922 2.827150 36 H 4.057270 5.498994 6.957696 11.052918 2.764282 37 H 3.253080 6.381034 7.968077 10.129843 3.498754 38 H 3.782602 1.922947 4.052169 9.714893 1.932041 39 H 5.264602 3.544455 4.943680 11.507190 2.708017 40 H 7.579327 6.049204 5.749361 15.054180 4.727129 41 H 7.569097 5.295114 5.825798 13.971490 4.711786 42 H 6.403031 3.226026 2.152159 12.889634 4.002482 43 H 3.357720 7.319628 8.675944 7.741087 5.824844 44 H 7.100258 2.102367 2.149252 11.905163 4.950400 45 H 4.105069 8.272048 9.904663 5.631901 7.116554 46 H 2.446782 5.796875 7.957637 5.651584 4.833249 47 H 5.842281 9.678006 11.460600 3.491130 8.905633 48 H 4.842188 7.688864 9.846655 3.492782 7.233066 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568912 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699149 8.332879 6.603236 4.727326 27 C 5.217128 5.830166 7.057429 5.365872 4.119317 28 C 7.357797 7.829668 9.436959 7.676776 5.974430 29 C 6.579119 7.097651 8.327152 6.637415 5.504344 30 C 7.539898 8.008545 9.439467 7.696289 6.304057 31 C 8.914087 9.331436 10.738664 9.001620 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613511 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353310 6.867864 8.598607 6.913306 4.857713 46 H 4.563712 5.238333 6.214064 4.601238 3.711201 47 H 8.297504 8.728324 10.419850 8.653560 6.871320 48 H 7.042617 7.535564 8.578704 6.964307 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738761 4.286968 6.822385 4.495999 4.968150 22 C 6.654566 7.289051 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792710 1.469597 9.263346 9.160904 25 C 4.872963 4.317714 7.249481 5.538848 5.043201 26 C 9.123301 9.148829 2.509596 10.488299 10.514157 27 C 8.115593 7.575789 2.480454 9.415104 8.945824 28 C 10.319258 10.143261 3.778282 11.676397 11.521166 29 C 9.436329 8.743961 3.759877 10.718589 10.103321 30 C 10.464983 9.967248 4.270427 11.786436 11.340180 31 C 11.810362 11.184774 5.698906 13.117170 12.547708 32 H 2.737014 3.852670 4.305994 3.966691 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780395 4.168581 5.119715 35 H 4.551928 3.838217 4.086938 5.570426 4.988464 36 H 3.353744 2.998931 5.341285 4.134718 3.840106 37 H 4.532377 4.627627 4.294391 5.493421 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866010 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668798 4.780931 7.095490 4.354112 5.341679 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759225 4.866044 7.954520 6.319972 5.496432 45 H 9.244684 9.539168 2.743428 10.612917 10.879285 46 H 7.354759 6.618003 2.667357 8.608586 7.975687 47 H 11.249572 11.172443 4.654133 12.615850 12.549390 48 H 9.777719 8.828058 4.627650 11.004644 10.153454 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037199 8.844632 0.000000 24 C 7.818870 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589388 7.946442 0.000000 26 C 8.862960 3.025482 11.097320 1.402697 9.064240 27 C 7.984659 3.773953 9.757042 1.402233 7.758621 28 C 9.902633 4.408293 12.201455 2.424119 9.891031 29 C 9.122017 4.955585 10.990913 2.424830 8.704921 30 C 10.024480 5.215434 12.158396 2.801036 9.731432 31 C 11.251980 6.620270 13.428513 4.229534 10.809412 32 H 4.930825 4.211480 4.838606 5.685552 6.023371 33 H 3.202863 3.816511 6.126076 4.650508 3.870171 34 H 2.644789 4.594471 5.109626 6.045811 4.134127 35 H 6.391992 4.863344 5.725939 4.887793 6.513148 36 H 6.129253 5.779494 4.314444 6.389366 6.559635 37 H 6.991320 4.636314 5.930453 5.351457 7.578925 38 H 3.677036 5.657201 5.118488 5.617433 3.140621 39 H 4.676564 7.271160 3.372597 7.414518 4.264840 40 H 5.005813 8.508708 2.162030 9.979216 6.286146 41 H 5.754880 9.427749 2.144408 9.833103 5.510599 42 H 1.081211 6.934987 5.133609 8.207313 3.148502 43 H 7.603480 1.080668 9.816031 2.946978 8.462063 44 H 3.134424 8.477099 6.176308 8.510960 1.081432 45 H 9.013483 2.728764 11.340498 2.164408 9.441442 46 H 7.379964 4.038001 8.852405 2.146097 7.047766 47 H 10.755501 5.068601 13.191474 3.407417 10.804155 48 H 9.450263 5.897566 11.144748 3.408387 8.807430 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072445 7.516552 8.388427 33 H 5.725527 4.966957 6.828991 6.204655 7.040101 34 H 7.068901 6.511066 8.290275 7.818738 8.626452 35 H 6.226412 4.672842 7.165445 5.859235 7.012558 36 H 7.684399 6.353361 8.742039 7.592889 8.706712 37 H 6.512748 5.538073 7.608107 6.788561 7.732879 38 H 6.938084 5.278492 7.794418 6.355092 7.544662 39 H 8.800234 7.018360 9.686724 8.094063 9.376966 40 H 11.145380 10.239269 12.382389 11.570177 12.582158 41 H 11.211814 9.487213 12.145809 10.566709 11.856791 42 H 9.183100 8.533674 10.303100 9.726924 10.555346 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627912 8.173428 10.343180 8.998702 10.058139 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357879 3.258344 0.000000 34 H 9.988482 2.601624 1.779663 0.000000 35 H 8.253819 3.058795 4.256965 4.739253 0.000000 36 H 9.985152 2.498109 4.714013 4.523973 1.776346 37 H 9.041041 2.475312 4.855034 4.871368 1.774353 38 H 8.712684 4.031751 2.592359 3.460473 3.481579 39 H 10.525758 4.311676 4.524649 4.584619 3.532026 40 H 13.939631 4.492691 6.144238 4.648626 6.441874 41 H 13.001245 5.798416 6.596812 6.120344 5.549360 42 H 11.829075 4.890921 3.587056 2.544329 6.824867 43 H 6.630528 5.144576 4.654979 5.374499 5.920460 44 H 11.039470 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837086 5.912244 7.075712 6.696501 46 H 4.596278 5.570198 4.496177 6.015822 3.807073 47 H 2.674027 8.950325 7.709057 9.123507 8.187706 48 H 2.674470 8.045960 6.706633 8.351569 6.071884 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939457 6.139852 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345641 4.643437 43 H 6.815850 5.598357 6.650641 8.331594 9.348624 44 H 7.243032 8.325244 3.664403 4.647507 7.102013 45 H 7.999376 6.733004 7.454315 9.302724 11.181030 46 H 5.516862 4.917040 4.383059 6.004427 9.485077 47 H 9.730289 8.526088 8.819280 10.742558 13.283893 48 H 7.835148 7.195767 6.452865 8.072263 11.914027 41 42 43 44 45 41 H 0.000000 42 H 6.217974 0.000000 43 H 10.472934 7.598094 0.000000 44 H 5.773461 4.165658 9.284029 0.000000 45 H 11.648919 9.211054 2.254681 10.087598 0.000000 46 H 8.470163 7.992453 4.791074 7.437582 4.296215 47 H 13.195936 11.108680 4.702318 11.263279 2.453246 48 H 10.512139 10.144034 6.341847 8.983097 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500209325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2311 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3377 2814. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002924 -0.000001971 2 9 0.000000429 -0.000002129 -0.000000357 3 9 -0.000000332 0.000001382 0.000000420 4 8 -0.000000283 0.000001368 0.000000629 5 7 -0.000000078 -0.000000900 0.000003136 6 7 0.000000124 -0.000000233 -0.000001475 7 7 -0.000000034 0.000000344 0.000003514 8 7 0.000000104 -0.000001165 0.000005274 9 7 -0.000000449 0.000002151 -0.000000772 10 6 -0.000000107 0.000000046 0.000000199 11 6 0.000000041 -0.000000349 -0.000001531 12 6 0.000000239 -0.000001305 0.000001314 13 6 -0.000000153 0.000000404 0.000000296 14 6 -0.000000141 0.000001017 -0.000002597 15 6 0.000000246 -0.000001011 -0.000001583 16 6 0.000000169 -0.000000639 -0.000000168 17 6 -0.000000287 0.000001881 0.000000742 18 6 0.000000248 -0.000001148 -0.000001576 19 6 0.000000125 -0.000000397 0.000000062 20 6 -0.000000460 0.000002249 0.000000625 21 6 0.000000204 -0.000001630 0.000003784 22 6 0.000000557 -0.000002669 -0.000001914 23 6 -0.000000236 0.000001056 0.000000478 24 6 0.000000164 -0.000000457 -0.000001431 25 6 -0.000000292 0.000000413 0.000004968 26 6 0.000000300 -0.000001282 -0.000001738 27 6 -0.000000196 0.000001061 -0.000000986 28 6 0.000000149 -0.000000627 -0.000001536 29 6 -0.000000329 0.000001747 -0.000000839 30 6 -0.000000180 0.000000893 -0.000001089 31 6 -0.000000198 0.000001638 -0.000000978 32 1 0.000000326 -0.000001251 -0.000001849 33 1 0.000000256 -0.000001359 0.000001368 34 1 0.000000442 -0.000002292 0.000000964 35 1 -0.000000317 0.000001908 -0.000002266 36 1 -0.000000201 0.000001478 -0.000002541 37 1 -0.000000020 0.000000660 -0.000003788 38 1 -0.000000338 0.000001466 0.000001745 39 1 -0.000000583 0.000002774 0.000000813 40 1 0.000000264 -0.000001295 -0.000000206 41 1 -0.000000715 0.000003382 0.000000915 42 1 0.000000502 -0.000002733 0.000003389 43 1 0.000000760 -0.000003584 -0.000002147 44 1 -0.000000383 0.000001155 0.000005847 45 1 0.000000552 -0.000002456 -0.000002107 46 1 -0.000000323 0.000001700 -0.000000771 47 1 0.000000311 -0.000001259 -0.000001795 48 1 -0.000000563 0.000002922 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005847 RMS 0.000001598 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 0.000000034 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= 1.55D-11 DEPred=-4.53D-11 R=-3.41D-01 Trust test=-3.41D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.79178359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69284 0.30716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 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-0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.068526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702340 2.570468 2 9 0 -3.564997 -1.114173 1.737626 3 9 0 -6.999097 -1.095561 -1.435147 4 8 0 -0.862145 0.280411 -1.255497 5 7 0 -2.126948 2.034444 0.725079 6 7 0 1.548480 -1.023541 0.234883 7 7 0 -1.823592 2.734434 -0.388036 8 7 0 -3.505504 3.733555 0.729328 9 7 0 8.645254 0.941873 -1.674426 10 6 0 -1.552605 -0.212118 -0.136555 11 6 0 -0.885705 -1.564380 0.263641 12 6 0 -1.427510 0.802197 1.023172 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803192 -2.516046 -0.930991 15 6 0 0.477801 -1.384748 0.873809 16 6 0 -3.962325 -0.889771 0.466350 17 6 0 -3.505768 -0.248696 -1.770253 18 6 0 2.649115 -0.969161 1.059425 19 6 0 -5.297604 -1.112382 0.175624 20 6 0 -4.837413 -0.458850 -2.113369 21 6 0 -3.131513 2.640539 1.374639 22 6 0 2.401409 -1.305541 2.367208 23 6 0 -5.712468 -0.887613 -1.128196 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680138 3.741451 -0.342069 26 6 0 5.121811 -0.587501 1.254834 27 6 0 4.012594 -0.151051 -0.844328 28 6 0 6.331138 -0.200180 0.703340 29 6 0 5.217102 0.237918 -1.407371 30 6 0 6.385648 0.216269 -0.634572 31 6 0 7.631337 0.616214 -1.208081 32 1 0 -1.529125 -2.009810 1.028751 33 1 0 -0.369368 1.031722 1.173162 34 1 0 -1.842808 0.403438 1.948685 35 1 0 -0.146163 -2.103346 -1.697949 36 1 0 -1.793760 -2.677183 -1.363973 37 1 0 -0.405024 -3.482871 -0.612486 38 1 0 -1.058666 1.234927 -1.317601 39 1 0 -2.798056 0.078643 -2.523534 40 1 0 -5.985817 -1.448922 0.941728 41 1 0 -5.195622 -0.296154 -3.123574 42 1 0 -3.545604 2.261299 2.298609 43 1 0 3.084232 -1.338176 3.204185 44 1 0 -2.700296 4.504344 -1.108282 45 1 0 5.100813 -0.914012 2.289276 46 1 0 3.102725 -0.136471 -1.433698 47 1 0 7.236261 -0.220306 1.300817 48 1 0 5.259450 0.559857 -2.442489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063949 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119717 4.806281 7 N 5.921069 4.728922 6.523125 2.774725 1.349457 8 N 7.144558 4.951835 6.341175 4.780280 2.188015 9 N 9.346242 12.843662 15.778280 9.539584 11.090161 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387396 5.651921 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945897 3.797042 6.067252 4.199744 1.341055 22 C 1.710911 6.002583 10.142559 5.127380 5.861579 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124446 5.184324 6.609311 25 C 7.062640 5.355856 6.576087 4.014754 2.087749 26 C 4.699993 8.716140 12.426203 6.546966 7.726561 27 C 4.971360 8.063125 11.067905 4.911039 6.703239 28 C 6.074220 9.991927 13.530336 7.470697 8.748327 29 C 6.288586 9.425731 12.288794 6.081291 7.855566 30 C 6.761532 10.315655 13.472684 7.274625 8.810148 31 C 8.186046 11.705953 14.731984 8.500250 10.048513 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267975 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931624 2.527982 5.188052 36 H 4.785275 3.898743 5.440784 3.102746 5.164744 37 H 3.825528 4.595562 7.061007 3.845090 5.932526 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850848 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850912 3.421825 6.093936 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171101 6.684080 44 H 7.997372 6.357251 7.067211 4.608913 3.128953 45 H 4.430974 8.685658 12.661442 7.039100 7.961196 46 H 4.901271 7.447934 10.147249 3.990707 6.059924 47 H 6.773856 10.846980 14.522293 8.507034 9.648059 48 H 7.112381 9.906897 12.410767 6.241872 8.171094 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698823 12.696946 0.000000 10 C 3.226933 2.969654 4.486859 10.377527 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428668 1.545785 13 C 4.666532 3.410017 4.383516 11.818155 1.533410 14 C 3.019469 5.376203 7.008328 10.088757 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918548 2.574774 17 C 5.492393 3.693143 4.701725 12.209585 2.546597 18 C 1.376308 5.984719 7.752666 6.861463 4.433726 19 C 6.846917 5.213873 5.196279 14.214286 3.864318 20 C 6.827356 4.717728 5.237477 13.562337 3.841697 21 C 6.052012 2.196928 1.323246 12.283098 3.593648 22 C 2.313833 6.462461 7.935159 7.769895 4.806103 23 C 7.389033 5.365670 5.447593 14.484114 4.329446 24 C 2.452421 6.704197 8.605406 5.392099 5.544178 25 C 6.396815 1.322826 1.352472 11.742118 4.116343 26 C 3.741541 7.872286 9.663241 4.830549 6.828228 27 C 2.828038 6.526507 8.607459 4.831675 5.610357 28 C 4.875571 8.735140 10.594076 3.509015 7.928364 29 C 4.212726 7.539430 9.636846 3.509858 6.902639 30 C 5.068657 8.590318 10.586142 2.591064 7.965387 31 C 6.463134 9.723940 11.726065 1.162565 9.283270 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963547 2.729713 4.163201 9.454112 2.159293 34 H 4.058844 3.300632 3.916767 11.109288 2.193480 35 H 2.788123 5.285240 7.158649 9.303919 2.827150 36 H 4.057269 5.498995 6.957696 11.052916 2.764282 37 H 3.253078 6.381034 7.968076 10.129838 3.498754 38 H 3.782604 1.922947 4.052169 9.714899 1.932041 39 H 5.264603 3.544455 4.943679 11.507193 2.708017 40 H 7.579327 6.049203 5.749359 15.054182 4.727129 41 H 7.569098 5.295114 5.825796 13.971492 4.711786 42 H 6.403033 3.226026 2.152159 12.889644 4.002482 43 H 3.357720 7.319627 8.675943 7.741088 5.824844 44 H 7.100261 2.102367 2.149252 11.905176 4.950400 45 H 4.105070 8.272034 9.904646 5.631901 7.116550 46 H 2.446781 5.796905 7.957667 5.651584 4.833259 47 H 5.842282 9.677997 11.460590 3.491130 8.905631 48 H 4.842187 7.688891 9.846685 3.492782 7.233075 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429632 22 C 3.911152 4.572704 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568915 7.040524 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699144 8.332877 6.603240 4.727326 27 C 5.217128 5.830178 7.057434 5.365865 4.119316 28 C 7.357798 7.829666 9.436958 7.676779 5.974430 29 C 6.579118 7.097663 8.327157 6.637408 5.504343 30 C 7.539898 8.008550 9.439469 7.696287 6.304057 31 C 8.914088 9.331442 10.738666 9.001617 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613510 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353312 6.867853 8.598604 6.913314 4.857714 46 H 4.563710 5.238353 6.214071 4.601226 3.711201 47 H 8.297505 8.728318 10.419849 8.653565 6.871320 48 H 7.042616 7.535581 8.578711 6.964297 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286967 6.822386 4.495998 4.968149 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792711 1.469597 9.263346 9.160905 25 C 4.872963 4.317713 7.249482 5.538847 5.043200 26 C 9.123300 9.148829 2.509596 10.488298 10.514156 27 C 8.115597 7.575793 2.480454 9.415108 8.945827 28 C 10.319257 10.143260 3.778283 11.676396 11.521166 29 C 9.436333 8.743966 3.759877 10.718592 10.103325 30 C 10.464984 9.967251 4.270427 11.786438 11.340182 31 C 11.810365 11.184777 5.698907 13.117172 12.547710 32 H 2.737014 3.852671 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168582 5.119715 35 H 4.551928 3.838217 4.086938 5.570425 4.988464 36 H 3.353744 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668797 4.780931 7.095491 4.354111 5.341678 43 H 7.573029 8.328272 2.219346 8.915062 9.581339 44 H 5.759224 4.866043 7.954521 6.319971 5.496432 45 H 9.244681 9.539165 2.743429 10.612915 10.879283 46 H 7.354765 6.618009 2.667357 8.608592 7.975692 47 H 11.249571 11.172442 4.654134 12.615848 12.549389 48 H 9.777725 8.828064 4.627650 11.004649 10.153459 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818874 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589387 7.946447 0.000000 26 C 8.862953 3.025482 11.097319 1.402697 9.064234 27 C 7.984676 3.773954 9.757045 1.402233 7.758641 28 C 9.902630 4.408293 12.201455 2.424119 9.891028 29 C 9.122035 4.955586 10.990916 2.424830 8.704942 30 C 10.024488 5.215434 12.158397 2.801036 9.731442 31 C 11.251990 6.620271 13.428515 4.229534 10.809423 32 H 4.930825 4.211479 4.838606 5.685552 6.023370 33 H 3.202863 3.816510 6.126076 4.650511 3.870171 34 H 2.644789 4.594469 5.109626 6.045813 4.134127 35 H 6.391992 4.863344 5.725939 4.887793 6.513149 36 H 6.129253 5.779494 4.314444 6.389366 6.559636 37 H 6.991320 4.636315 5.930453 5.351455 7.578925 38 H 3.677036 5.657200 5.118488 5.617436 3.140621 39 H 4.676564 7.271159 3.372597 7.414519 4.264840 40 H 5.005812 8.508708 2.162030 9.979217 6.286145 41 H 5.754879 9.427749 2.144408 9.833104 5.510598 42 H 1.081211 6.934985 5.133608 8.207316 3.148502 43 H 7.603479 1.080668 9.816030 2.946978 8.462062 44 H 3.134424 8.477098 6.176307 8.510965 1.081432 45 H 9.013467 2.728764 11.340496 2.164408 9.441426 46 H 7.379991 4.038001 8.852410 2.146097 7.047797 47 H 10.755492 5.068601 13.191473 3.407417 10.804146 48 H 9.450289 5.897567 11.144753 3.408387 8.807461 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072446 7.516551 8.388427 33 H 5.725521 4.966972 6.828989 6.204669 7.040107 34 H 7.068897 6.511076 8.290273 7.818748 8.626456 35 H 6.226416 4.672835 7.165448 5.859228 7.012556 36 H 7.684402 6.353355 8.742041 7.592883 8.706710 37 H 6.512754 5.538062 7.608110 6.788550 7.732875 38 H 6.938080 5.278504 7.794416 6.355104 7.544667 39 H 8.800233 7.018365 9.686724 8.094068 9.376968 40 H 11.145379 10.239272 12.382389 11.570180 12.582159 41 H 11.211814 9.487216 12.145809 10.566712 11.856793 42 H 9.183094 8.533689 10.303096 9.726940 10.555353 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627905 8.173449 10.343177 8.998724 10.058149 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357885 3.258344 0.000000 34 H 9.988487 2.601624 1.779663 0.000000 35 H 8.253816 3.058795 4.256965 4.739253 0.000000 36 H 9.985150 2.498109 4.714013 4.523973 1.776346 37 H 9.041036 2.475312 4.855034 4.871368 1.774353 38 H 8.712689 4.031751 2.592359 3.460473 3.481579 39 H 10.525761 4.311676 4.524648 4.584619 3.532026 40 H 13.939633 4.492691 6.144238 4.648626 6.441873 41 H 13.001247 5.798416 6.596812 6.120344 5.549360 42 H 11.829083 4.890920 3.587056 2.544328 6.824867 43 H 6.630529 5.144576 4.654978 5.374497 5.920461 44 H 11.039482 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837088 5.912231 7.075702 6.696510 46 H 4.596278 5.570196 4.496201 6.015839 3.807059 47 H 2.674027 8.950326 7.709050 9.123501 8.187711 48 H 2.674470 8.045959 6.706652 8.351584 6.071873 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939456 6.139852 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345640 4.643436 43 H 6.815850 5.598357 6.650640 8.331593 9.348623 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999384 6.733016 7.454306 9.302722 11.181028 46 H 5.516850 4.917020 4.383080 6.004434 9.485082 47 H 9.730294 8.526095 8.819275 10.742557 13.283892 48 H 7.835138 7.195751 6.452882 8.072270 11.914032 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598093 0.000000 44 H 5.773460 4.165658 9.284028 0.000000 45 H 11.648918 9.211038 2.254679 10.087581 0.000000 46 H 8.470168 7.992478 4.791075 7.437615 4.296215 47 H 13.195935 11.108671 4.702318 11.263269 2.453246 48 H 10.512144 10.144058 6.341849 8.983131 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498974682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2295 1043. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002937 -0.000002029 2 9 0.000000435 -0.000002124 -0.000000361 3 9 -0.000000271 0.000001392 0.000000446 4 8 -0.000000290 0.000001381 0.000000610 5 7 0.000000167 -0.000000953 0.000002850 6 7 0.000000075 -0.000000245 -0.000001412 7 7 -0.000000206 0.000000368 0.000003666 8 7 0.000000046 -0.000000920 0.000005113 9 7 -0.000000379 0.000002180 -0.000000804 10 6 0.000000006 0.000000095 0.000000216 11 6 0.000000134 -0.000000356 -0.000001474 12 6 0.000000203 -0.000001227 0.000001347 13 6 -0.000000065 0.000000427 0.000000263 14 6 -0.000000124 0.000001013 -0.000002594 15 6 0.000000233 -0.000001006 -0.000001595 16 6 0.000000120 -0.000000703 0.000000037 17 6 -0.000000431 0.000001889 0.000000561 18 6 0.000000283 -0.000001153 -0.000001609 19 6 0.000000059 -0.000000395 0.000000020 20 6 -0.000000467 0.000002228 0.000000692 21 6 0.000000221 -0.000001692 0.000003832 22 6 0.000000587 -0.000002646 -0.000001940 23 6 -0.000000223 0.000001086 0.000000355 24 6 0.000000126 -0.000000459 -0.000001454 25 6 -0.000000201 0.000000260 0.000005011 26 6 0.000000327 -0.000001290 -0.000001742 27 6 -0.000000165 0.000001080 -0.000000994 28 6 0.000000188 -0.000000602 -0.000001636 29 6 -0.000000268 0.000001759 -0.000000780 30 6 -0.000000120 0.000000919 -0.000001120 31 6 -0.000000433 0.000001557 -0.000000865 32 1 0.000000293 -0.000001249 -0.000001848 33 1 0.000000231 -0.000001381 0.000001361 34 1 0.000000428 -0.000002316 0.000000986 35 1 -0.000000316 0.000001912 -0.000002272 36 1 -0.000000228 0.000001476 -0.000002554 37 1 -0.000000026 0.000000665 -0.000003788 38 1 -0.000000340 0.000001443 0.000001757 39 1 -0.000000570 0.000002768 0.000000830 40 1 0.000000264 -0.000001294 -0.000000192 41 1 -0.000000693 0.000003375 0.000000952 42 1 0.000000437 -0.000002778 0.000003520 43 1 0.000000777 -0.000003585 -0.000002126 44 1 -0.000000397 0.000001149 0.000005866 45 1 0.000000551 -0.000002485 -0.000002099 46 1 -0.000000324 0.000001721 -0.000000761 47 1 0.000000291 -0.000001286 -0.000001803 48 1 -0.000000578 0.000002939 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000016 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -3.46D-11 DEPred=-6.07D-12 R= 5.70D+00 Trust test= 5.70D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.42083790D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 -0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 -0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13422 0.00000 0.00000 -0.00000 -0.00000 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 -0.72787 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 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-0.00000 3.13843 D30 -0.92046 0.00000 0.00000 0.00000 0.00000 -0.92046 D31 1.24678 -0.00000 0.00000 0.00000 0.00000 1.24678 D32 -2.98774 0.00000 0.00000 0.00000 0.00000 -2.98774 D33 -2.99102 0.00000 0.00000 0.00000 0.00000 -2.99102 D34 -0.82378 -0.00000 0.00000 0.00000 0.00000 -0.82378 D35 1.22488 0.00000 0.00000 0.00000 0.00000 1.22488 D36 1.17607 0.00000 0.00000 0.00000 0.00000 1.17607 D37 -2.93987 -0.00000 0.00000 0.00000 0.00000 -2.93987 D38 -0.89121 0.00000 0.00000 0.00000 0.00000 -0.89121 D39 1.16809 -0.00000 0.00000 -0.00000 -0.00000 1.16809 D40 -0.91639 0.00000 0.00000 -0.00000 -0.00000 -0.91639 D41 -3.01735 -0.00000 0.00000 -0.00000 -0.00000 -3.01735 D42 -3.06381 -0.00000 0.00000 -0.00000 -0.00000 -3.06381 D43 1.13490 0.00000 0.00000 -0.00000 -0.00000 1.13490 D44 -0.96607 -0.00000 0.00000 -0.00000 -0.00000 -0.96607 D45 -0.95781 -0.00000 0.00000 -0.00000 -0.00000 -0.95781 D46 -3.04228 -0.00000 0.00000 -0.00000 -0.00000 -3.04228 D47 1.13994 -0.00000 0.00000 -0.00000 -0.00000 1.13994 D48 -3.09302 0.00000 0.00000 0.00000 0.00000 -3.09302 D49 0.05329 0.00000 0.00000 0.00000 0.00000 0.05329 D50 1.12966 0.00000 0.00000 0.00000 0.00000 1.12966 D51 -2.00721 0.00000 0.00000 0.00000 0.00000 -2.00721 D52 -0.98315 -0.00000 0.00000 0.00000 0.00000 -0.98315 D53 2.16317 -0.00000 0.00000 0.00000 0.00000 2.16317 D54 1.12620 0.00000 0.00000 0.00000 0.00000 1.12620 D55 -0.97610 0.00000 0.00000 0.00000 0.00000 -0.97610 D56 -3.06537 0.00000 0.00000 0.00000 0.00000 -3.06537 D57 -1.06867 -0.00000 0.00000 0.00000 0.00000 -1.06867 D58 3.11222 -0.00000 0.00000 0.00000 0.00000 3.11222 D59 1.02295 -0.00000 0.00000 0.00000 0.00000 1.02295 D60 -3.11750 0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06339 0.00000 0.00000 0.00000 0.00000 1.06339 D62 -1.02588 0.00000 0.00000 0.00000 0.00000 -1.02588 D63 1.92459 0.00000 0.00000 0.00001 0.00001 1.92460 D64 -1.24467 0.00000 0.00000 0.00001 0.00001 -1.24466 D65 -2.17972 0.00000 0.00000 0.00001 0.00001 -2.17971 D66 0.93421 0.00000 0.00000 0.00001 0.00001 0.93421 D67 -0.11354 0.00000 0.00000 0.00001 0.00001 -0.11354 D68 3.00038 0.00000 0.00000 0.00001 0.00001 3.00039 D69 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D70 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D72 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D73 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00782 -0.00000 0.00000 0.00000 0.00000 0.00782 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13870 0.00000 0.00000 0.00000 0.00000 -3.13870 D78 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D79 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 0.00000 0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D86 -3.13672 0.00000 0.00000 0.00000 0.00000 -3.13672 D87 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D88 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D89 -3.05755 0.00000 0.00000 0.00003 0.00003 -3.05752 D90 0.08452 0.00000 0.00000 0.00003 0.00003 0.08455 D91 0.08757 0.00000 0.00000 0.00004 0.00004 0.08761 D92 -3.05354 0.00000 0.00000 0.00004 0.00004 -3.05351 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D101 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 0.00000 0.00000 0.01068 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.123579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702345 2.570471 2 9 0 -3.564997 -1.114164 1.737631 3 9 0 -6.999099 -1.095562 -1.435140 4 8 0 -0.862144 0.280400 -1.255502 5 7 0 -2.126942 2.034446 0.725067 6 7 0 1.548478 -1.023543 0.234886 7 7 0 -1.823585 2.734429 -0.388051 8 7 0 -3.505493 3.733560 0.729309 9 7 0 8.645246 0.941894 -1.674420 10 6 0 -1.552604 -0.212122 -0.136556 11 6 0 -0.885706 -1.564383 0.263646 12 6 0 -1.427507 0.802199 1.023165 13 6 0 -3.028601 -0.454413 -0.474303 14 6 0 -0.803195 -2.516055 -0.930982 15 6 0 0.477800 -1.384751 0.873813 16 6 0 -3.962325 -0.889768 0.466354 17 6 0 -3.505769 -0.248704 -1.770253 18 6 0 2.649114 -0.969164 1.059427 19 6 0 -5.297605 -1.112377 0.175630 20 6 0 -4.837414 -0.458858 -2.113367 21 6 0 -3.131504 2.640547 1.374625 22 6 0 2.401410 -1.305545 2.367210 23 6 0 -5.712469 -0.887614 -1.128191 24 6 0 3.944250 -0.567406 0.492923 25 6 0 -2.680129 3.741449 -0.342088 26 6 0 5.121816 -0.587538 1.254824 27 6 0 4.012584 -0.151009 -0.844314 28 6 0 6.331141 -0.200212 0.703331 29 6 0 5.217090 0.237965 -1.407355 30 6 0 6.385643 0.216280 -0.634568 31 6 0 7.631331 0.616231 -1.208076 32 1 0 -1.529127 -2.009809 1.028758 33 1 0 -0.369364 1.031721 1.173154 34 1 0 -1.842805 0.403445 1.948681 35 1 0 -0.146164 -2.103360 -1.697942 36 1 0 -1.793763 -2.677191 -1.363964 37 1 0 -0.405030 -3.482879 -0.612473 38 1 0 -1.058663 1.234916 -1.317609 39 1 0 -2.798056 0.078629 -2.523535 40 1 0 -5.985818 -1.448913 0.941736 41 1 0 -5.195624 -0.296166 -3.123573 42 1 0 -3.545596 2.261312 2.298598 43 1 0 3.084233 -1.338178 3.204187 44 1 0 -2.700285 4.504338 -1.108305 45 1 0 5.100824 -0.914086 2.289255 46 1 0 3.102709 -0.136401 -1.433675 47 1 0 7.236270 -0.220367 1.300798 48 1 0 5.259432 0.559937 -2.442464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600770 4.267208 6.291880 0.000000 5 N 5.063956 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330485 8.709491 3.119715 4.806275 7 N 5.921075 4.728923 6.523126 2.774725 1.349457 8 N 7.144565 4.951836 6.341178 4.780280 2.188015 9 N 9.346241 12.843656 15.778277 9.539578 11.090142 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661519 2.958339 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088318 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830639 3.016978 4.300896 16 C 5.223973 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252692 9.966286 4.387395 5.651918 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945904 3.797044 6.067254 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127382 5.861581 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631319 11.124444 5.184321 6.609304 25 C 7.062647 5.355857 6.576089 4.014754 2.087749 26 C 4.699993 8.716143 12.426205 6.546971 7.726573 27 C 4.971359 8.063116 11.067900 4.911024 6.703204 28 C 6.074219 9.991928 13.530337 7.470700 8.748333 29 C 6.288585 9.425722 12.288789 6.081278 7.855531 30 C 6.761531 10.315651 13.472682 7.274620 8.810133 31 C 8.186045 11.705948 14.731981 8.500244 10.048496 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267982 3.890441 7.435181 2.589534 2.072515 34 H 3.397289 2.305130 6.347017 3.353151 2.058671 35 H 4.379791 4.946725 6.931626 2.527982 5.188052 36 H 4.785273 3.898745 5.440785 3.102744 5.164744 37 H 3.825522 4.595562 7.061007 3.845090 5.932526 38 H 5.197549 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323010 3.850848 40 H 6.934187 2.570191 2.607898 5.836987 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850919 3.421827 6.093938 4.874069 2.130738 43 H 2.446363 6.812725 11.102063 6.171103 6.684083 44 H 7.997379 6.357251 7.067213 4.608913 3.128953 45 H 4.430974 8.685665 12.661445 7.039111 7.961226 46 H 4.901271 7.447919 10.147242 3.990680 6.059868 47 H 6.773856 10.846984 14.522295 8.507041 9.648077 48 H 7.112381 9.906884 12.410760 6.241852 8.171043 6 7 8 9 10 6 N 0.000000 7 N 5.087358 0.000000 8 N 6.958240 2.252903 0.000000 9 N 7.607399 10.698802 12.696920 0.000000 10 C 3.226930 2.969654 4.486859 10.377520 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579274 2.425268 3.605171 10.428655 1.545785 13 C 4.666531 3.410018 4.383518 11.818150 1.533410 14 C 3.019471 5.376203 7.008329 10.088764 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294068 4.653279 12.918543 2.574774 17 C 5.492392 3.693144 4.701728 12.209581 2.546597 18 C 1.376308 5.984717 7.752663 6.861462 4.433725 19 C 6.846915 5.213873 5.196281 14.214282 3.864318 20 C 6.827355 4.717728 5.237479 13.562334 3.841697 21 C 6.052007 2.196928 1.323246 12.283075 3.593649 22 C 2.313833 6.462464 7.935162 7.769894 4.806105 23 C 7.389032 5.365671 5.447596 14.484110 4.329446 24 C 2.452421 6.704189 8.605397 5.392098 5.544175 25 C 6.396809 1.322826 1.352472 11.742092 4.116343 26 C 3.741539 7.872299 9.663256 4.830548 6.828232 27 C 2.828039 6.526469 8.607418 4.831674 5.610345 28 C 4.875570 8.735147 10.594083 3.509015 7.928366 29 C 4.212728 7.539391 9.636803 3.509857 6.902627 30 C 5.068657 8.590301 10.586123 2.591064 7.965382 31 C 6.463134 9.723921 11.726041 1.162565 9.283263 32 H 3.327853 4.960025 6.081281 10.933325 2.142472 33 H 2.963540 2.729714 4.163200 9.454097 2.159293 34 H 4.058840 3.300632 3.916767 11.109276 2.193480 35 H 2.788125 5.285240 7.158650 9.303925 2.827150 36 H 4.057271 5.498994 6.957697 11.052922 2.764282 37 H 3.253082 6.381034 7.968077 10.129850 3.498754 38 H 3.782600 1.922946 4.052169 9.714888 1.932041 39 H 5.264602 3.544455 4.943681 11.507189 2.708017 40 H 7.579326 6.049204 5.749362 15.054178 4.727130 41 H 7.569097 5.295114 5.825799 13.971490 4.711786 42 H 6.403027 3.226026 2.152159 12.889622 4.002483 43 H 3.357720 7.319630 8.675946 7.741086 5.824845 44 H 7.100255 2.102367 2.149252 11.905149 4.950400 45 H 4.105067 8.272066 9.904683 5.631901 7.116560 46 H 2.446784 5.796842 7.957602 5.651584 4.833238 47 H 5.842280 9.678017 11.460611 3.491130 8.905636 48 H 4.842189 7.688833 9.846620 3.492781 7.233057 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444984 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823826 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606647 6.109615 5.429632 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568909 7.040522 5.325690 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166602 6.699154 8.332880 6.603232 4.727325 27 C 5.217130 5.830152 7.057425 5.365881 4.119317 28 C 7.357796 7.829671 9.436960 7.676774 5.974429 29 C 6.579120 7.097637 8.327148 6.637423 5.504344 30 C 7.539898 8.008539 9.439466 7.696292 6.304057 31 C 8.914088 9.331429 10.738662 9.001623 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745091 39 H 3.758317 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612972 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025086 42 H 5.084485 2.870895 3.915537 6.385467 5.613510 43 H 4.945540 5.449208 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979282 45 H 6.353308 6.867876 8.598611 6.913297 4.857712 46 H 4.563714 5.238310 6.214056 4.601254 3.711203 47 H 8.297503 8.728330 10.419853 8.653555 6.871319 48 H 7.042619 7.535544 8.578698 6.964320 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638461 6.812395 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738762 4.286969 6.822383 4.496001 4.968151 22 C 6.654566 7.289051 1.372883 8.007195 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913189 7.792709 1.469597 9.263345 9.160903 25 C 4.872964 4.317715 7.249479 5.538849 5.043202 26 C 9.123302 9.148831 2.509596 10.488300 10.514158 27 C 8.115589 7.575786 2.480454 9.415101 8.945822 28 C 10.319258 10.143262 3.778282 11.676397 11.521168 29 C 9.436325 8.743958 3.759877 10.718585 10.103319 30 C 10.464981 9.967247 4.270427 11.786435 11.340179 31 C 11.810360 11.184773 5.698906 13.117169 12.547708 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623215 5.466240 5.743389 34 H 2.891722 4.125677 4.780394 4.168581 5.119715 35 H 4.551930 3.838218 4.086938 5.570427 4.988466 36 H 3.353745 2.998930 5.341286 4.134719 3.840107 37 H 4.532377 4.627627 4.294392 5.493422 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668799 4.780933 7.095488 4.354114 5.341681 43 H 7.573030 8.328273 2.219346 8.915063 9.581340 44 H 5.759225 4.866045 7.954518 6.319973 5.496433 45 H 9.244687 9.539171 2.743428 10.612920 10.879287 46 H 7.354752 6.617996 2.667358 8.608581 7.975683 47 H 11.249574 11.172446 4.654133 12.615851 12.549392 48 H 9.777713 8.828053 4.627650 11.004639 10.153450 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037200 8.844632 0.000000 24 C 7.818865 2.537353 9.797079 0.000000 25 C 2.088739 7.657315 5.589389 7.946438 0.000000 26 C 8.862966 3.025483 11.097321 1.402697 9.064248 27 C 7.984639 3.773953 9.757040 1.402233 7.758599 28 C 9.902636 4.408293 12.201456 2.424119 9.891035 29 C 9.121997 4.955585 10.990910 2.424830 8.704898 30 C 10.024471 5.215433 12.158395 2.801035 9.731422 31 C 11.251969 6.620270 13.428512 4.229534 10.809400 32 H 4.930826 4.211480 4.838605 5.685552 6.023371 33 H 3.202862 3.816512 6.126076 4.650504 3.870171 34 H 2.644789 4.594472 5.109625 6.045808 4.134127 35 H 6.391993 4.863342 5.725941 4.887794 6.513149 36 H 6.129254 5.779493 4.314445 6.389367 6.559635 37 H 6.991321 4.636313 5.930454 5.351460 7.578925 38 H 3.677036 5.657203 5.118488 5.617431 3.140621 39 H 4.676565 7.271160 3.372597 7.414518 4.264841 40 H 5.005815 8.508708 2.162030 9.979215 6.286147 41 H 5.754881 9.427750 2.144408 9.833103 5.510600 42 H 1.081211 6.934987 5.133611 8.207308 3.148501 43 H 7.603481 1.080668 9.816031 2.946977 8.462065 44 H 3.134424 8.477101 6.176309 8.510956 1.081432 45 H 9.013500 2.728765 11.340500 2.164408 9.441462 46 H 7.379932 4.038000 8.852401 2.146097 7.047730 47 H 10.755511 5.068601 13.191476 3.407417 10.804167 48 H 9.450233 5.897565 11.144744 3.408387 8.807396 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137922 8.072444 7.516553 8.388427 33 H 5.725533 4.966940 6.828994 6.204639 7.040094 34 H 7.068906 6.511053 8.290277 7.818726 8.626446 35 H 6.226408 4.672851 7.165442 5.859244 7.012560 36 H 7.684395 6.353368 8.742036 7.592896 8.706714 37 H 6.512743 5.538088 7.608104 6.788575 7.732885 38 H 6.938089 5.278479 7.794421 6.355080 7.544658 39 H 8.800236 7.018357 9.686726 8.094060 9.376965 40 H 11.145381 10.239266 12.382390 11.570174 12.582156 41 H 11.211816 9.487211 12.145811 10.566707 11.856791 42 H 9.183106 8.533655 10.303102 9.726905 10.555336 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627920 8.173405 10.343185 8.998677 10.058129 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357871 3.258344 0.000000 34 H 9.988476 2.601624 1.779663 0.000000 35 H 8.253822 3.058795 4.256964 4.739252 0.000000 36 H 9.985155 2.498109 4.714012 4.523973 1.776346 37 H 9.041048 2.475312 4.855034 4.871367 1.774353 38 H 8.712679 4.031751 2.592359 3.460473 3.481579 39 H 10.525757 4.311675 4.524649 4.584618 3.532027 40 H 13.939629 4.492691 6.144238 4.648626 6.441875 41 H 13.001245 5.798416 6.596813 6.120344 5.549362 42 H 11.829064 4.890922 3.587055 2.544329 6.824868 43 H 6.630526 5.144577 4.654981 5.374500 5.920459 44 H 11.039457 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837084 5.912259 7.075724 6.696491 46 H 4.596277 5.570201 4.496149 6.015802 3.807091 47 H 2.674027 8.950323 7.709065 9.123513 8.187700 48 H 2.674469 8.045962 6.706610 8.351551 6.071897 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154006 4.697135 2.411793 0.000000 40 H 4.939458 6.139852 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499770 4.298833 42 H 6.393128 7.164721 4.507247 5.345642 4.643439 43 H 6.815849 5.598356 6.650642 8.331595 9.348624 44 H 7.243031 8.325244 3.664403 4.647508 7.102013 45 H 7.999367 6.732990 7.454325 9.302728 11.181032 46 H 5.516875 4.917064 4.383036 6.004420 9.485072 47 H 9.730284 8.526081 8.819287 10.742561 13.283895 48 H 7.835159 7.195788 6.452846 8.072258 11.914023 41 42 43 44 45 41 H 0.000000 42 H 6.217976 0.000000 43 H 10.472935 7.598095 0.000000 44 H 5.773462 4.165658 9.284031 0.000000 45 H 11.648922 9.211070 2.254683 10.087618 0.000000 46 H 8.470160 7.992424 4.791072 7.437545 4.296215 47 H 13.195938 11.108689 4.702319 11.263292 2.453247 48 H 10.512137 10.144006 6.341845 8.983060 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501008461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3104 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 811 236. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000697 -0.000002899 -0.000001933 2 9 0.000000432 -0.000002123 -0.000000375 3 9 -0.000000333 0.000001385 0.000000415 4 8 -0.000000291 0.000001406 0.000000649 5 7 0.000000012 -0.000000926 0.000003082 6 7 0.000000063 -0.000000232 -0.000001453 7 7 -0.000000097 0.000000353 0.000003562 8 7 0.000000127 -0.000001115 0.000005226 9 7 -0.000000363 0.000002178 -0.000000803 10 6 -0.000000122 0.000000061 0.000000172 11 6 0.000000070 -0.000000354 -0.000001524 12 6 0.000000222 -0.000001310 0.000001328 13 6 -0.000000138 0.000000397 0.000000371 14 6 -0.000000144 0.000001041 -0.000002574 15 6 0.000000263 -0.000001028 -0.000001655 16 6 0.000000217 -0.000000633 -0.000000157 17 6 -0.000000318 0.000001880 0.000000704 18 6 0.000000304 -0.000001128 -0.000001548 19 6 0.000000095 -0.000000400 0.000000039 20 6 -0.000000427 0.000002258 0.000000615 21 6 0.000000177 -0.000001626 0.000003775 22 6 0.000000531 -0.000002698 -0.000001956 23 6 -0.000000246 0.000001047 0.000000494 24 6 0.000000114 -0.000000462 -0.000001447 25 6 -0.000000286 0.000000396 0.000004958 26 6 0.000000344 -0.000001276 -0.000001721 27 6 -0.000000165 0.000001067 -0.000001008 28 6 0.000000187 -0.000000561 -0.000001718 29 6 -0.000000193 0.000001746 -0.000000770 30 6 -0.000000058 0.000000924 -0.000001114 31 6 -0.000000525 0.000001535 -0.000000841 32 1 0.000000305 -0.000001256 -0.000001849 33 1 0.000000257 -0.000001366 0.000001359 34 1 0.000000442 -0.000002293 0.000000975 35 1 -0.000000315 0.000001906 -0.000002271 36 1 -0.000000211 0.000001471 -0.000002549 37 1 -0.000000013 0.000000656 -0.000003791 38 1 -0.000000332 0.000001442 0.000001741 39 1 -0.000000591 0.000002774 0.000000806 40 1 0.000000266 -0.000001293 -0.000000201 41 1 -0.000000709 0.000003382 0.000000925 42 1 0.000000494 -0.000002762 0.000003430 43 1 0.000000762 -0.000003584 -0.000002136 44 1 -0.000000385 0.000001149 0.000005860 45 1 0.000000543 -0.000002458 -0.000002094 46 1 -0.000000341 0.000001691 -0.000000769 47 1 0.000000267 -0.000001263 -0.000001791 48 1 -0.000000586 0.000002904 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000001598 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 0.000000038 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 6.14D-11 DEPred=-3.12D-12 R=-1.97D+01 Trust test=-1.97D+01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.59031482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 -0.00000 -0.00000 3.10424 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00000 -0.00000 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3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000069 0.000004 NO Predicted change in Energy=-2.775613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702318 2.570466 2 9 0 -3.564999 -1.114193 1.737615 3 9 0 -6.999090 -1.095565 -1.435168 4 8 0 -0.862145 0.280437 -1.255484 5 7 0 -2.126965 2.034442 0.725106 6 7 0 1.548485 -1.023537 0.234878 7 7 0 -1.823609 2.734447 -0.387999 8 7 0 -3.505537 3.733540 0.729365 9 7 0 8.645272 0.941816 -1.674444 10 6 0 -1.552606 -0.212107 -0.136550 11 6 0 -0.885700 -1.564370 0.263633 12 6 0 -1.427521 0.802196 1.023188 13 6 0 -3.028600 -0.454403 -0.474306 14 6 0 -0.803183 -2.516025 -0.931008 15 6 0 0.477804 -1.384738 0.873803 16 6 0 -3.962324 -0.889780 0.466339 17 6 0 -3.505765 -0.248677 -1.770255 18 6 0 2.649119 -0.969151 1.059421 19 6 0 -5.297602 -1.112394 0.175608 20 6 0 -4.837407 -0.458834 -2.113377 21 6 0 -3.131540 2.640520 1.374666 22 6 0 2.401409 -1.305522 2.367206 23 6 0 -5.712463 -0.887613 -1.128211 24 6 0 3.944258 -0.567406 0.492916 25 6 0 -2.680165 3.741456 -0.342026 26 6 0 5.121804 -0.587429 1.254852 27 6 0 4.012617 -0.151135 -0.844358 28 6 0 6.331133 -0.200122 0.703354 29 6 0 5.217127 0.237819 -1.407404 30 6 0 6.385661 0.216240 -0.634584 31 6 0 7.631353 0.616170 -1.208097 32 1 0 -1.529119 -2.009811 1.028739 33 1 0 -0.369380 1.031726 1.173182 34 1 0 -1.842818 0.403426 1.948696 35 1 0 -0.146158 -2.103314 -1.697963 36 1 0 -1.793751 -2.677164 -1.363990 37 1 0 -0.405008 -3.482850 -0.612513 38 1 0 -1.058671 1.234953 -1.317579 39 1 0 -2.798052 0.078675 -2.523529 40 1 0 -5.985815 -1.448947 0.941706 41 1 0 -5.195615 -0.296129 -3.123581 42 1 0 -3.545634 2.261265 2.298629 43 1 0 3.084229 -1.338159 3.204185 44 1 0 -2.700324 4.504357 -1.108231 45 1 0 5.100794 -0.913867 2.289317 46 1 0 3.102758 -0.136609 -1.433745 47 1 0 7.236246 -0.220192 1.300849 48 1 0 5.259488 0.559692 -2.442543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600755 4.267207 6.291881 0.000000 5 N 5.063929 3.606524 6.180722 2.932412 0.000000 6 N 2.560063 5.330493 8.709493 3.119722 4.806297 7 N 5.921049 4.728922 6.523125 2.774726 1.349457 8 N 7.144538 4.951830 6.341165 4.780278 2.188015 9 N 9.346243 12.843677 15.778284 9.539598 11.090211 10 C 3.853419 2.894128 5.668429 1.404048 2.473726 11 C 2.831030 3.090942 6.362329 2.389893 3.834729 12 C 3.661494 2.958339 6.378667 2.405042 1.447931 13 C 5.010265 2.369734 4.135110 2.417387 2.906181 14 C 3.915812 4.088313 6.376609 2.815841 5.020145 15 C 1.747398 4.142900 7.830639 3.016974 4.300898 16 C 5.223968 1.350692 3.588875 3.734327 3.462163 17 C 6.250047 3.613554 3.610100 2.744754 3.652471 18 C 2.535535 6.252699 9.966287 4.387395 5.651930 19 C 6.530855 2.332763 2.343063 4.864286 4.500829 20 C 7.395900 4.108364 2.353352 4.133426 4.649721 21 C 5.945878 3.797037 6.067244 4.199742 1.341055 22 C 1.710911 6.002584 10.142559 5.127372 5.861572 23 C 7.490145 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631330 11.124448 5.184328 6.609333 25 C 7.062620 5.355854 6.576082 4.014754 2.087750 26 C 4.699993 8.716139 12.426201 6.546955 7.726544 27 C 4.971361 8.063146 11.067913 4.911068 6.703315 28 C 6.074221 9.991930 13.530334 7.470692 8.748325 29 C 6.288587 9.425753 12.288802 6.081320 7.855645 30 C 6.761533 10.315668 13.472688 7.274636 8.810188 31 C 8.186047 11.705967 14.731987 8.500263 10.048559 32 H 2.768403 2.334405 6.068547 3.302691 4.099463 33 H 3.267954 3.890441 7.435181 2.589532 2.072515 34 H 3.397265 2.305131 6.347019 3.353151 2.058671 35 H 4.379803 4.946719 6.931615 2.527982 5.188052 36 H 4.785282 3.898737 5.440779 3.102752 5.164744 37 H 3.825543 4.595560 7.061006 3.845090 5.932526 38 H 5.197529 4.597214 6.382298 0.976513 2.439876 39 H 6.458064 4.490934 4.495786 2.323012 3.850846 40 H 6.934186 2.570190 2.607899 5.836986 5.203041 41 H 8.351357 5.192241 2.596606 4.754069 5.446151 42 H 5.850894 3.421817 6.093925 4.874065 2.130738 43 H 2.446361 6.812725 11.102062 6.171092 6.684072 44 H 7.997352 6.357249 7.067207 4.608914 3.128953 45 H 4.430976 8.685648 12.661437 7.039078 7.961142 46 H 4.901273 7.447965 10.147262 3.990760 6.060042 47 H 6.773856 10.846976 14.522288 8.507021 9.648035 48 H 7.112383 9.906926 12.410779 6.241914 8.171205 6 7 8 9 10 6 N 0.000000 7 N 5.087380 0.000000 8 N 6.958263 2.252903 0.000000 9 N 7.607398 10.698875 12.697014 0.000000 10 C 3.226940 2.969655 4.486856 10.377542 0.000000 11 C 2.493709 4.447935 5.928600 10.043732 1.559976 12 C 3.579294 2.425268 3.605171 10.428704 1.545785 13 C 4.666536 3.410017 4.383510 11.818166 1.533409 14 C 3.019462 5.376205 7.008325 10.088740 2.549674 15 C 1.298094 4.884294 6.487267 8.866451 2.553124 16 C 5.517289 4.294068 4.653270 12.918560 2.574773 17 C 5.492395 3.693143 4.701717 12.209592 2.546597 18 C 1.376309 5.984727 7.752678 6.861463 4.433729 19 C 6.846920 5.213873 5.196270 14.214296 3.864318 20 C 6.827357 4.717727 5.237467 13.562342 3.841697 21 C 6.052029 2.196928 1.323246 12.283158 3.593645 22 C 2.313832 6.462452 7.935154 7.769897 4.806099 23 C 7.389035 5.365670 5.447584 14.484120 4.329446 24 C 2.452421 6.704218 8.605434 5.392099 5.544185 25 C 6.396831 1.322826 1.352472 11.742182 4.116342 26 C 3.741543 7.872266 9.663224 4.830548 6.828222 27 C 2.828035 6.526590 8.607551 4.831674 5.610385 28 C 4.875573 8.735134 10.594076 3.509015 7.928363 29 C 4.212724 7.539516 9.636945 3.509857 6.902666 30 C 5.068657 8.590359 10.586196 2.591064 7.965400 31 C 6.463134 9.723988 11.726127 1.162565 9.283284 32 H 3.327852 4.960026 6.081277 10.933322 2.142473 33 H 2.963566 2.729712 4.163202 9.454153 2.159293 34 H 4.058858 3.300632 3.916767 11.109322 2.193480 35 H 2.788119 5.285241 7.158646 9.303903 2.827149 36 H 4.057265 5.498998 6.957691 11.052900 2.764284 37 H 3.253064 6.381036 7.968073 10.129805 3.498754 38 H 3.782612 1.922948 4.052168 9.714926 1.932041 39 H 5.264605 3.544454 4.943672 11.507199 2.708018 40 H 7.579330 6.049203 5.749352 15.054192 4.727129 41 H 7.569098 5.295113 5.825786 13.971494 4.711786 42 H 6.403049 3.226026 2.152160 12.889703 4.002478 43 H 3.357720 7.319616 8.675937 7.741092 5.824839 44 H 7.100277 2.102367 2.149252 11.905245 4.950400 45 H 4.105076 8.271975 9.904583 5.631899 7.116532 46 H 2.446775 5.797037 7.957805 5.651584 4.833304 47 H 5.842284 9.677968 11.460562 3.491130 8.905622 48 H 4.842183 7.689017 9.846826 3.492782 7.233112 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395065 3.818040 4.486173 17 C 3.568261 3.636860 1.396242 3.626176 4.914315 18 C 3.671854 4.444994 5.903709 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836794 5.823827 20 C 4.742190 4.801620 2.440974 4.680277 6.167009 21 C 4.894823 2.531137 3.606639 6.109610 5.429634 22 C 3.911152 4.572698 6.187374 4.755307 2.436552 23 C 5.068813 5.083768 2.796137 5.176064 6.524921 24 C 4.937105 5.568933 7.040529 5.325681 3.581817 25 C 5.633712 3.474503 4.212379 6.559423 6.142383 26 C 6.166607 6.699133 8.332873 6.603252 4.727329 27 C 5.217125 5.830237 7.057453 5.365831 4.119315 28 C 7.357800 7.829665 9.436957 7.676784 5.974432 29 C 6.579115 7.097721 8.327176 6.637375 5.504342 30 C 7.539898 8.008580 9.439479 7.696273 6.304057 31 C 8.914086 9.331475 10.738676 9.001601 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798854 1.093089 3.463272 4.147570 2.578109 34 H 2.761835 1.089980 2.830705 4.230452 3.120611 35 H 2.164542 4.181931 3.539027 1.090978 2.742200 36 H 2.170719 4.235409 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093039 2.718559 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758319 3.870535 2.129939 3.639793 4.941121 40 H 5.146287 5.084519 3.426270 5.612965 6.464294 41 H 5.626457 5.709688 3.426319 5.387835 7.025085 42 H 5.084480 2.870895 3.915527 6.385460 5.613512 43 H 4.945539 5.449198 7.188811 5.796478 3.496613 44 H 6.481074 4.457462 5.009884 7.274360 6.979284 45 H 6.353319 6.867813 8.598591 6.913346 4.857720 46 H 4.563704 5.238444 6.214102 4.601167 3.711197 47 H 8.297508 8.728300 10.419841 8.653580 6.871322 48 H 7.042611 7.535661 8.578739 6.964248 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638466 6.812396 0.000000 19 C 1.384575 2.782637 7.997000 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738753 4.286960 6.822398 4.495991 4.968141 22 C 6.654565 7.289047 1.372883 8.007194 8.555288 23 C 2.367610 2.385367 8.643403 1.386571 1.385686 24 C 7.913197 7.792713 1.469597 9.263351 9.160906 25 C 4.872959 4.317709 7.249492 5.538843 5.043195 26 C 9.123297 9.148823 2.509597 10.488297 10.514151 27 C 8.115615 7.575808 2.480454 9.415122 8.945838 28 C 10.319258 10.143257 3.778283 11.676397 11.521163 29 C 9.436351 8.743980 3.759877 10.718607 10.103335 30 C 10.464994 9.967256 4.270428 11.786446 11.340185 31 C 11.810375 11.184783 5.698907 13.117181 12.547714 32 H 2.737015 3.852673 4.305994 3.966693 4.819045 33 H 4.135343 4.487779 3.623229 5.466240 5.743388 34 H 2.891724 4.125679 4.780405 4.168583 5.119716 35 H 4.551922 3.838211 4.086939 5.570418 4.988456 36 H 3.353738 2.998932 5.341284 4.134711 3.840106 37 H 4.532376 4.627627 4.294384 5.493420 5.571662 38 H 4.015975 2.897299 4.925029 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649054 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668788 4.780922 7.095505 4.354101 5.341668 43 H 7.573029 8.328268 2.219346 8.915063 9.581336 44 H 5.759221 4.866039 7.954530 6.319968 5.496427 45 H 9.244671 9.539154 2.743431 10.612908 10.879274 46 H 7.354793 6.618034 2.667357 8.608613 7.975710 47 H 11.249566 11.172434 4.654134 12.615844 12.549381 48 H 9.777750 8.828085 4.627650 11.004669 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.868035 0.000000 23 C 5.037190 8.844631 0.000000 24 C 7.818900 2.537354 9.797084 0.000000 25 C 2.088739 7.657305 5.589383 7.946471 0.000000 26 C 8.862939 3.025482 11.097316 1.402698 9.064214 27 C 7.984759 3.773956 9.757056 1.402233 7.758732 28 C 9.902631 4.408294 12.201454 2.424119 9.891024 29 C 9.122123 4.955589 10.990927 2.424830 8.705040 30 C 10.024536 5.215436 12.158402 2.801036 9.731491 31 C 11.252045 6.620272 13.428520 4.229534 10.809481 32 H 4.930821 4.211480 4.838608 5.685551 6.023369 33 H 3.202865 3.816503 6.126076 4.650534 3.870171 34 H 2.644789 4.594465 5.109627 6.045830 4.134127 35 H 6.391988 4.863350 5.725931 4.887788 6.513147 36 H 6.129248 5.779497 4.314439 6.389360 6.559636 37 H 6.991317 4.636319 5.930453 5.351440 7.578924 38 H 3.677035 5.657190 5.118488 5.617445 3.140621 39 H 4.676558 7.271155 3.372597 7.414521 4.264835 40 H 5.005805 8.508709 2.162030 9.979222 6.286142 41 H 5.754871 9.427745 2.144409 9.833103 5.510592 42 H 1.081211 6.934983 5.133597 8.207342 3.148502 43 H 7.603474 1.080668 9.816029 2.946979 8.462053 44 H 3.134424 8.477090 6.176303 8.510989 1.081432 45 H 9.013411 2.728762 11.340490 2.164409 9.441362 46 H 7.380114 4.038004 8.852427 2.146097 7.047938 47 H 10.755468 5.068600 13.191468 3.407417 10.804114 48 H 9.450412 5.897570 11.144769 3.408387 8.807604 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805077 6.137915 8.072448 7.516546 8.388425 33 H 5.725507 4.967044 6.828987 6.204739 7.040143 34 H 7.068887 6.511129 8.290273 7.818802 8.626484 35 H 6.226432 4.672799 7.165456 5.859194 7.012543 36 H 7.684414 6.353326 8.742047 7.592853 8.706698 37 H 6.512770 5.538004 7.608115 6.788493 7.732848 38 H 6.938065 5.278555 7.794409 6.355155 7.544689 39 H 8.800226 7.018379 9.686719 8.094082 9.376973 40 H 11.145378 10.239286 12.382390 11.570195 12.582168 41 H 11.211809 9.487224 12.145804 10.566719 11.856794 42 H 9.183082 8.533768 10.303100 9.727024 10.555400 43 H 2.918082 4.319911 4.253430 5.319747 5.296391 44 H 9.627883 8.173544 10.343172 8.998827 10.058201 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084726 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788434 0.000000 33 H 8.357924 3.258344 0.000000 34 H 9.988519 2.601622 1.779663 0.000000 35 H 8.253801 3.058795 4.256968 4.739253 0.000000 36 H 9.985135 2.498107 4.714015 4.523973 1.776346 37 H 9.041006 2.475313 4.855036 4.871368 1.774353 38 H 8.712714 4.031751 2.592357 3.460473 3.481580 39 H 10.525766 4.311679 4.524647 4.584620 3.532021 40 H 13.939642 4.492692 6.144238 4.648627 6.441866 41 H 13.001248 5.798419 6.596811 6.120345 5.549353 42 H 11.829137 4.890915 3.587058 2.544328 6.824862 43 H 6.630532 5.144576 4.654970 5.374492 5.920466 44 H 11.039543 6.955052 4.764170 5.186305 7.108647 45 H 4.580027 6.837097 5.912182 7.075665 6.696544 46 H 4.596277 5.570188 4.496312 6.015918 3.806993 47 H 2.674027 8.950329 7.709030 9.123486 8.187729 48 H 2.674470 8.045951 6.706746 8.351656 6.071821 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980849 4.814775 0.000000 39 H 3.154014 4.697138 2.411793 0.000000 40 H 4.939448 6.139850 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298834 42 H 6.393118 7.164715 4.507245 5.345633 4.643426 43 H 6.815852 5.598362 6.650630 8.331588 9.348625 44 H 7.243034 8.325244 3.664404 4.647503 7.102009 45 H 7.999413 6.733064 7.454269 9.302709 11.181022 46 H 5.516800 4.916927 4.383169 6.004460 9.485102 47 H 9.730309 8.526116 8.819254 10.742547 13.283889 48 H 7.835094 7.195671 6.452957 8.072292 11.914051 41 42 43 44 45 41 H 0.000000 42 H 6.217963 0.000000 43 H 10.472930 7.598090 0.000000 44 H 5.773454 4.165658 9.284018 0.000000 45 H 11.648910 9.210986 2.254671 10.087514 0.000000 46 H 8.470182 7.992592 4.791081 7.437761 4.296216 47 H 13.195927 11.108650 4.702316 11.263235 2.453244 48 H 10.512156 10.144173 6.341855 8.983284 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758348 0.0625080 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1494792083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1630 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1475 484. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000568 -0.000003041 -0.000002202 2 9 0.000000409 -0.000002127 -0.000000384 3 9 -0.000000281 0.000001384 0.000000462 4 8 -0.000000261 0.000001284 0.000000536 5 7 -0.000000034 -0.000000941 0.000002949 6 7 0.000000228 -0.000000238 -0.000001465 7 7 -0.000000072 0.000000340 0.000003522 8 7 0.000000023 -0.000000988 0.000005129 9 7 -0.000000471 0.000002160 -0.000000780 10 6 0.000000080 0.000000057 0.000000271 11 6 0.000000091 -0.000000329 -0.000001440 12 6 0.000000237 -0.000001155 0.000001325 13 6 -0.000000127 0.000000445 0.000000035 14 6 -0.000000106 0.000000929 -0.000002648 15 6 0.000000213 -0.000000955 -0.000001355 16 6 0.000000009 -0.000000754 0.000000153 17 6 -0.000000375 0.000001886 0.000000633 18 6 0.000000090 -0.000001235 -0.000001704 19 6 0.000000179 -0.000000387 0.000000124 20 6 -0.000000555 0.000002203 0.000000720 21 6 0.000000323 -0.000001675 0.000003854 22 6 0.000000670 -0.000002546 -0.000001828 23 6 -0.000000185 0.000001136 0.000000227 24 6 0.000000224 -0.000000452 -0.000001408 25 6 -0.000000251 0.000000281 0.000005133 26 6 0.000000334 -0.000001311 -0.000001707 27 6 -0.000000241 0.000001110 -0.000001074 28 6 0.000000104 -0.000000703 -0.000001370 29 6 -0.000000443 0.000001753 -0.000000839 30 6 -0.000000196 0.000000917 -0.000001167 31 6 -0.000000070 0.000001662 -0.000000994 32 1 0.000000334 -0.000001226 -0.000001850 33 1 0.000000223 -0.000001371 0.000001380 34 1 0.000000416 -0.000002323 0.000000965 35 1 -0.000000315 0.000001928 -0.000002266 36 1 -0.000000215 0.000001499 -0.000002542 37 1 -0.000000051 0.000000680 -0.000003779 38 1 -0.000000359 0.000001509 0.000001764 39 1 -0.000000550 0.000002762 0.000000850 40 1 0.000000238 -0.000001300 -0.000000201 41 1 -0.000000702 0.000003373 0.000000939 42 1 0.000000428 -0.000002731 0.000003486 43 1 0.000000794 -0.000003583 -0.000002140 44 1 -0.000000381 0.000001143 0.000005837 45 1 0.000000544 -0.000002478 -0.000002120 46 1 -0.000000293 0.000001727 -0.000000750 47 1 0.000000346 -0.000001281 -0.000001785 48 1 -0.000000575 0.000002960 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005837 RMS 0.000001599 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 0.000000039 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -5.05D-11 DEPred=-2.78D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.09749093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59701 0.40299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 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-0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 -0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.272760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702342 2.570464 2 9 0 -3.564996 -1.114179 1.737623 3 9 0 -6.999098 -1.095558 -1.435148 4 8 0 -0.862146 0.280416 -1.255496 5 7 0 -2.126950 2.034443 0.725086 6 7 0 1.548480 -1.023541 0.234880 7 7 0 -1.823594 2.734436 -0.388027 8 7 0 -3.505506 3.733552 0.729340 9 7 0 8.645257 0.941864 -1.674427 10 6 0 -1.552605 -0.212116 -0.136556 11 6 0 -0.885704 -1.564379 0.263636 12 6 0 -1.427511 0.802195 1.023174 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803190 -2.516042 -0.930999 15 6 0 0.477801 -1.384748 0.873805 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505769 -0.248690 -1.770253 18 6 0 2.649115 -0.969161 1.059423 19 6 0 -5.297604 -1.112383 0.175622 20 6 0 -4.837414 -0.458843 -2.113369 21 6 0 -3.131514 2.640535 1.374648 22 6 0 2.401408 -1.305542 2.367206 23 6 0 -5.712468 -0.887610 -1.128197 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680141 3.741453 -0.342057 26 6 0 5.121806 -0.587471 1.254843 27 6 0 4.012601 -0.151082 -0.844338 28 6 0 6.331133 -0.200152 0.703348 29 6 0 5.217109 0.237884 -1.407381 30 6 0 6.385650 0.216265 -0.634574 31 6 0 7.631340 0.616207 -1.208083 32 1 0 -1.529124 -2.009813 1.028745 33 1 0 -0.369369 1.031720 1.173165 34 1 0 -1.842808 0.403433 1.948686 35 1 0 -0.146161 -2.103339 -1.697956 36 1 0 -1.793758 -2.677177 -1.363982 37 1 0 -0.405023 -3.482867 -0.612497 38 1 0 -1.058667 1.234932 -1.317597 39 1 0 -2.798057 0.078652 -2.523533 40 1 0 -5.985816 -1.448927 0.941725 41 1 0 -5.195624 -0.296144 -3.123574 42 1 0 -3.545605 2.261291 2.298617 43 1 0 3.084230 -1.338181 3.204183 44 1 0 -2.700300 4.504348 -1.108268 45 1 0 5.100804 -0.913954 2.289294 46 1 0 3.102737 -0.136525 -1.433716 47 1 0 7.236252 -0.220255 1.300833 48 1 0 5.259463 0.559799 -2.442507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063946 3.606525 6.180723 2.932413 0.000000 6 N 2.560063 5.330487 8.709493 3.119719 4.806282 7 N 5.921066 4.728922 6.523125 2.774725 1.349458 8 N 7.144555 4.951835 6.341175 4.780280 2.188015 9 N 9.346242 12.843663 15.778282 9.539587 11.090168 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088317 6.376614 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016978 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252693 9.966287 4.387396 5.651921 19 C 6.530854 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945893 3.797043 6.067252 4.199744 1.341055 22 C 1.710911 6.002581 10.142559 5.127379 5.861577 23 C 7.490145 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124447 5.184325 6.609313 25 C 7.062637 5.355856 6.576086 4.014755 2.087750 26 C 4.699993 8.716136 12.426202 6.546962 7.726547 27 C 4.971361 8.063130 11.067909 4.911049 6.703260 28 C 6.074220 9.991924 13.530335 7.470695 8.748317 29 C 6.288587 9.425736 12.288798 6.081301 7.855587 30 C 6.761532 10.315656 13.472686 7.274628 8.810153 31 C 8.186046 11.705954 14.731986 8.500253 10.048520 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267972 3.890441 7.435181 2.589533 2.072515 34 H 3.397279 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946723 6.931625 2.527982 5.188052 36 H 4.785276 3.898744 5.440785 3.102746 5.164744 37 H 3.825530 4.595562 7.061007 3.845090 5.932527 38 H 5.197543 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934184 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850908 3.421825 6.093935 4.874068 2.130738 43 H 2.446362 6.812722 11.102061 6.171101 6.684079 44 H 7.997369 6.357251 7.067211 4.608914 3.128953 45 H 4.430975 8.685650 12.661440 7.039092 7.961169 46 H 4.901272 7.447943 10.147256 3.990726 6.059962 47 H 6.773856 10.846974 14.522290 8.507028 9.648040 48 H 7.112382 9.906905 12.410773 6.241886 8.171127 6 7 8 9 10 6 N 0.000000 7 N 5.087366 0.000000 8 N 6.958247 2.252903 0.000000 9 N 7.607399 10.698831 12.696955 0.000000 10 C 3.226934 2.969654 4.486859 10.377529 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428673 1.545785 13 C 4.666533 3.410017 4.383516 11.818157 1.533410 14 C 3.019468 5.376203 7.008328 10.088754 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517286 4.294068 4.653277 12.918550 2.574774 17 C 5.492394 3.693143 4.701725 12.209588 2.546597 18 C 1.376308 5.984720 7.752666 6.861463 4.433727 19 C 6.846917 5.213872 5.196278 14.214288 3.864318 20 C 6.827357 4.717727 5.237476 13.562340 3.841697 21 C 6.052014 2.196928 1.323246 12.283106 3.593648 22 C 2.313833 6.462459 7.935157 7.769896 4.806102 23 C 7.389034 5.365670 5.447593 14.484116 4.329446 24 C 2.452421 6.704200 8.605408 5.392099 5.544179 25 C 6.396817 1.322826 1.352472 11.742128 4.116343 26 C 3.741542 7.872272 9.663225 4.830548 6.828224 27 C 2.828037 6.526532 8.607485 4.831674 5.610366 28 C 4.875572 8.735130 10.594064 3.509015 7.928361 29 C 4.212725 7.539454 9.636872 3.509857 6.902647 30 C 5.068657 8.590324 10.586149 2.591064 7.965390 31 C 6.463134 9.723948 11.726073 1.162565 9.283272 32 H 3.327852 4.960026 6.081281 10.933324 2.142472 33 H 2.963548 2.729713 4.163201 9.454117 2.159293 34 H 4.058845 3.300632 3.916767 11.109292 2.193480 35 H 2.788123 5.285240 7.158649 9.303916 2.827150 36 H 4.057269 5.498994 6.957696 11.052913 2.764282 37 H 3.253077 6.381034 7.968076 10.129833 3.498754 38 H 3.782606 1.922947 4.052169 9.714905 1.932041 39 H 5.264604 3.544454 4.943679 11.507196 2.708017 40 H 7.579328 6.049203 5.749359 15.054184 4.727129 41 H 7.569099 5.295113 5.825796 13.971495 4.711786 42 H 6.403034 3.226026 2.152159 12.889651 4.002482 43 H 3.357720 7.319626 8.675941 7.741089 5.824843 44 H 7.100263 2.102367 2.149253 11.905187 4.950400 45 H 4.105073 8.272006 9.904612 5.631900 7.116542 46 H 2.446778 5.796949 7.957712 5.651584 4.833275 47 H 5.842283 9.677978 11.460565 3.491130 8.905625 48 H 4.842186 7.688929 9.846726 3.492782 7.233086 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444986 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823825 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429632 22 C 3.911152 4.572702 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568916 7.040525 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166605 6.699134 8.332874 6.603247 4.727327 27 C 5.217127 5.830194 7.057441 5.365855 4.119316 28 C 7.357799 7.829658 9.436956 7.676784 5.974431 29 C 6.579117 7.097678 8.327163 6.637398 5.504343 30 C 7.539898 8.008554 9.439472 7.696285 6.304057 31 C 8.914087 9.331446 10.738668 9.001615 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915535 6.385466 5.613510 43 H 4.945540 5.449204 7.188813 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353315 6.867832 8.598598 6.913329 4.857716 46 H 4.563708 5.238382 6.214083 4.601205 3.711199 47 H 8.297506 8.728303 10.419844 8.653574 6.871321 48 H 7.042614 7.535604 8.578721 6.964282 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812397 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286967 6.822386 4.495998 4.968149 22 C 6.654564 7.289050 1.372883 8.007193 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792712 1.469597 9.263347 9.160906 25 C 4.872963 4.317713 7.249483 5.538847 5.043200 26 C 9.123296 9.148827 2.509597 10.488296 10.514155 27 C 8.115603 7.575800 2.480454 9.415112 8.945833 28 C 10.319255 10.143259 3.778283 11.676395 11.521166 29 C 9.436338 8.743972 3.759877 10.718597 10.103330 30 C 10.464986 9.967253 4.270428 11.786439 11.340184 31 C 11.810366 11.184779 5.698907 13.117174 12.547713 32 H 2.737014 3.852671 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623217 5.466239 5.743389 34 H 2.891723 4.125678 4.780395 4.168581 5.119715 35 H 4.551928 3.838218 4.086939 5.570426 4.988465 36 H 3.353744 2.998931 5.341286 4.134718 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668797 4.780930 7.095491 4.354111 5.341678 43 H 7.573028 8.328271 2.219346 8.915061 9.581338 44 H 5.759224 4.866043 7.954522 6.319971 5.496431 45 H 9.244675 9.539161 2.743430 10.612910 10.879280 46 H 7.354775 6.618020 2.667357 8.608600 7.975701 47 H 11.249566 11.172439 4.654134 12.615844 12.549386 48 H 9.777733 8.828073 4.627650 11.004656 10.153466 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037198 8.844631 0.000000 24 C 7.818875 2.537353 9.797082 0.000000 25 C 2.088739 7.657311 5.589387 7.946449 0.000000 26 C 8.862938 3.025482 11.097317 1.402697 9.064218 27 C 7.984699 3.773955 9.757050 1.402233 7.758668 28 C 9.902618 4.408293 12.201454 2.424119 9.891016 29 C 9.122058 4.955587 10.990921 2.424830 8.704969 30 C 10.024494 5.215435 12.158399 2.801036 9.731449 31 C 11.251997 6.620271 13.428517 4.229534 10.809432 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816508 6.126076 4.650513 3.870171 34 H 2.644789 4.594467 5.109626 6.045814 4.134127 35 H 6.391992 4.863345 5.725940 4.887792 6.513149 36 H 6.129253 5.779495 4.314444 6.389365 6.559636 37 H 6.991320 4.636316 5.930454 5.351454 7.578925 38 H 3.677036 5.657199 5.118488 5.617438 3.140621 39 H 4.676564 7.271159 3.372597 7.414521 4.264839 40 H 5.005812 8.508707 2.162030 9.979217 6.286145 41 H 5.754879 9.427748 2.144408 9.833105 5.510597 42 H 1.081211 6.934982 5.133608 8.207317 3.148501 43 H 7.603477 1.080668 9.816029 2.946978 8.462061 44 H 3.134424 8.477096 6.176307 8.510968 1.081432 45 H 9.013436 2.728763 11.340493 2.164408 9.441394 46 H 7.380030 4.038003 8.852418 2.146097 7.047844 47 H 10.755470 5.068601 13.191470 3.407417 10.804122 48 H 9.450324 5.897568 11.144760 3.408387 8.807504 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388427 33 H 5.725508 4.966991 6.828980 6.204686 7.040111 34 H 7.068887 6.511090 8.290265 7.818762 8.626459 35 H 6.226424 4.672823 7.165454 5.859218 7.012554 36 H 7.684409 6.353346 8.742046 7.592874 8.706708 37 H 6.512765 5.538045 7.608118 6.788535 7.732872 38 H 6.938072 5.278520 7.794411 6.355119 7.544672 39 H 8.800231 7.018372 9.686723 8.094075 9.376971 40 H 11.145376 10.239276 12.382387 11.570185 12.582161 41 H 11.211813 9.487221 12.145809 10.566718 11.856796 42 H 9.183078 8.533710 10.303085 9.726961 10.555358 43 H 2.918083 4.319908 4.253430 5.319744 5.296388 44 H 9.627889 8.173477 10.343165 8.998753 10.058158 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357890 3.258345 0.000000 34 H 9.988491 2.601624 1.779663 0.000000 35 H 8.253813 3.058795 4.256965 4.739253 0.000000 36 H 9.985147 2.498109 4.714013 4.523974 1.776346 37 H 9.041032 2.475312 4.855034 4.871368 1.774353 38 H 8.712694 4.031751 2.592358 3.460473 3.481579 39 H 10.525764 4.311676 4.524648 4.584619 3.532027 40 H 13.939634 4.492691 6.144238 4.648626 6.441874 41 H 13.001250 5.798416 6.596812 6.120344 5.549361 42 H 11.829089 4.890920 3.587056 2.544328 6.824867 43 H 6.630530 5.144575 4.654977 5.374495 5.920461 44 H 11.039492 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837092 5.912206 7.075681 6.696524 46 H 4.596277 5.570193 4.496236 6.015863 3.807035 47 H 2.674027 8.950327 7.709034 9.123488 8.187720 48 H 2.674470 8.045956 6.706679 8.351604 6.071856 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154008 4.697137 2.411792 0.000000 40 H 4.939457 6.139852 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345640 4.643436 43 H 6.815850 5.598358 6.650640 8.331594 9.348621 44 H 7.243032 8.325244 3.664404 4.647507 7.102012 45 H 7.999397 6.733040 7.454291 9.302718 11.181023 46 H 5.516832 4.916989 4.383111 6.004446 9.485089 47 H 9.730302 8.526110 8.819264 10.742554 13.283888 48 H 7.835123 7.195727 6.452906 8.072280 11.914038 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472933 7.598090 0.000000 44 H 5.773459 4.165658 9.284028 0.000000 45 H 11.648916 9.211008 2.254675 10.087548 0.000000 46 H 8.470176 7.992514 4.791078 7.437664 4.296215 47 H 13.195934 11.108649 4.702317 11.263245 2.453245 48 H 10.512152 10.144090 6.341851 8.983178 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497916080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3504. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2432 761. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3504. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2725 1897. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002927 -0.000002070 2 9 0.000000457 -0.000002138 -0.000000289 3 9 -0.000000227 0.000001396 0.000000458 4 8 -0.000000320 0.000001404 0.000000621 5 7 0.000000168 -0.000000808 0.000002696 6 7 -0.000000004 -0.000000272 -0.000001428 7 7 -0.000000285 0.000000379 0.000003791 8 7 -0.000000139 -0.000000817 0.000005220 9 7 -0.000000367 0.000002171 -0.000000812 10 6 0.000000044 0.000000123 0.000000235 11 6 0.000000168 -0.000000366 -0.000001469 12 6 0.000000200 -0.000001204 0.000001374 13 6 -0.000000011 0.000000433 0.000000244 14 6 -0.000000116 0.000001016 -0.000002592 15 6 0.000000219 -0.000001003 -0.000001582 16 6 0.000000072 -0.000000702 -0.000000024 17 6 -0.000000461 0.000001894 0.000000536 18 6 0.000000330 -0.000001142 -0.000001623 19 6 0.000000013 -0.000000401 -0.000000021 20 6 -0.000000483 0.000002217 0.000000728 21 6 0.000000298 -0.000001867 0.000003904 22 6 0.000000565 -0.000002652 -0.000001884 23 6 -0.000000223 0.000001086 0.000000351 24 6 0.000000132 -0.000000448 -0.000001472 25 6 0.000000050 0.000000101 0.000004848 26 6 0.000000351 -0.000001276 -0.000001714 27 6 -0.000000154 0.000001077 -0.000001028 28 6 0.000000199 -0.000000559 -0.000001716 29 6 -0.000000193 0.000001737 -0.000000738 30 6 -0.000000083 0.000000931 -0.000001151 31 6 -0.000000542 0.000001531 -0.000000810 32 1 0.000000294 -0.000001250 -0.000001852 33 1 0.000000198 -0.000001391 0.000001359 34 1 0.000000435 -0.000002314 0.000000979 35 1 -0.000000324 0.000001906 -0.000002267 36 1 -0.000000227 0.000001473 -0.000002555 37 1 -0.000000028 0.000000666 -0.000003792 38 1 -0.000000329 0.000001418 0.000001753 39 1 -0.000000572 0.000002771 0.000000838 40 1 0.000000275 -0.000001296 -0.000000193 41 1 -0.000000687 0.000003377 0.000000959 42 1 0.000000415 -0.000002765 0.000003522 43 1 0.000000794 -0.000003586 -0.000002115 44 1 -0.000000424 0.000001198 0.000005852 45 1 0.000000540 -0.000002464 -0.000002082 46 1 -0.000000330 0.000001701 -0.000000765 47 1 0.000000275 -0.000001269 -0.000001787 48 1 -0.000000588 0.000002910 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005852 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000038 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= 6.73D-11 DEPred=-1.27D-11 R=-5.29D+00 Trust test=-5.29D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.99908305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63852 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13139 -0.00000 0.00000 -0.00001 -0.00001 -3.13140 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D107 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13331 -0.00000 0.00000 0.00001 0.00001 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.772699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702308 2.570465 2 9 0 -3.565003 -1.114208 1.737608 3 9 0 -6.999085 -1.095567 -1.435184 4 8 0 -0.862144 0.280451 -1.255475 5 7 0 -2.126975 2.034441 0.725121 6 7 0 1.548487 -1.023534 0.234876 7 7 0 -1.823615 2.734453 -0.387978 8 7 0 -3.505553 3.733534 0.729384 9 7 0 8.645280 0.941787 -1.674458 10 6 0 -1.552607 -0.212102 -0.136545 11 6 0 -0.885698 -1.564365 0.263631 12 6 0 -1.427528 0.802195 1.023199 13 6 0 -3.028599 -0.454400 -0.474307 14 6 0 -0.803179 -2.516015 -0.931014 15 6 0 0.477806 -1.384733 0.873801 16 6 0 -3.962325 -0.889786 0.466333 17 6 0 -3.505761 -0.248665 -1.770255 18 6 0 2.649121 -0.969146 1.059420 19 6 0 -5.297601 -1.112403 0.175596 20 6 0 -4.837402 -0.458824 -2.113383 21 6 0 -3.131555 2.640511 1.374680 22 6 0 2.401410 -1.305513 2.367206 23 6 0 -5.712459 -0.887613 -1.128222 24 6 0 3.944261 -0.567406 0.492913 25 6 0 -2.680175 3.741459 -0.342003 26 6 0 5.121800 -0.587388 1.254861 27 6 0 4.012628 -0.151180 -0.844375 28 6 0 6.331131 -0.200089 0.703360 29 6 0 5.217140 0.237765 -1.407424 30 6 0 6.385666 0.216226 -0.634592 31 6 0 7.631359 0.616147 -1.208108 32 1 0 -1.529116 -2.009811 1.028736 33 1 0 -0.369389 1.031727 1.173199 34 1 0 -1.842828 0.403418 1.948703 35 1 0 -0.146156 -2.103298 -1.697968 36 1 0 -1.793747 -2.677154 -1.363995 37 1 0 -0.405002 -3.482840 -0.612523 38 1 0 -1.058671 1.234966 -1.317564 39 1 0 -2.798048 0.078694 -2.523526 40 1 0 -5.985815 -1.448963 0.941690 41 1 0 -5.195607 -0.296112 -3.123587 42 1 0 -3.545653 2.261249 2.298639 43 1 0 3.084230 -1.338152 3.204184 44 1 0 -2.700333 4.504365 -1.108204 45 1 0 5.100784 -0.913787 2.289338 46 1 0 3.102775 -0.136685 -1.433771 47 1 0 7.236237 -0.220127 1.300865 48 1 0 5.259507 0.559602 -2.442574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743888 4.675455 0.000000 4 O 4.600748 4.267208 6.291881 0.000000 5 N 5.063921 3.606527 6.180721 2.932412 0.000000 6 N 2.560063 5.330497 8.709493 3.119722 4.806306 7 N 5.921039 4.728925 6.523127 2.774726 1.349457 8 N 7.144531 4.951833 6.341162 4.780277 2.188015 9 N 9.346244 12.843687 15.778283 9.539603 11.090237 10 C 3.853414 2.894128 5.668429 1.404048 2.473726 11 C 2.831030 3.090941 6.362330 2.389892 3.834729 12 C 3.661486 2.958340 6.378667 2.405042 1.447931 13 C 5.010264 2.369735 4.135110 2.417387 2.906180 14 C 3.915816 4.088309 6.376606 2.815843 5.020145 15 C 1.747397 4.142903 7.830640 3.016972 4.300899 16 C 5.223969 1.350692 3.588875 3.734327 3.462164 17 C 6.250046 3.613555 3.610100 2.744754 3.652469 18 C 2.535535 6.252704 9.966288 4.387392 5.651936 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395900 4.108364 2.353352 4.133426 4.649719 21 C 5.945872 3.797039 6.067240 4.199741 1.341055 22 C 1.710911 6.002588 10.142561 5.127366 5.861570 23 C 7.490147 3.588300 1.338984 4.990603 4.982868 24 C 3.976185 7.631337 11.124448 5.184328 6.609345 25 C 7.062610 5.355857 6.576081 4.014753 2.087749 26 C 4.699994 8.716141 12.426200 6.546947 7.726536 27 C 4.971362 8.063160 11.067915 4.911081 6.703356 28 C 6.074221 9.991934 13.530332 7.470686 8.748323 29 C 6.288588 9.425767 12.288803 6.081332 7.855687 30 C 6.761534 10.315677 13.472687 7.274639 8.810210 31 C 8.186048 11.705977 14.731986 8.500267 10.048583 32 H 2.768404 2.334404 6.068551 3.302691 4.099462 33 H 3.267943 3.890442 7.435180 2.589532 2.072515 34 H 3.397261 2.305133 6.347018 3.353151 2.058671 35 H 4.379806 4.946715 6.931610 2.527983 5.188052 36 H 4.785285 3.898729 5.440775 3.102755 5.164744 37 H 3.825549 4.595556 7.061004 3.845091 5.932526 38 H 5.197520 4.597215 6.382298 0.976513 2.439876 39 H 6.458061 4.490935 4.495786 2.323012 3.850843 40 H 6.934189 2.570190 2.607899 5.836986 5.203042 41 H 8.351358 5.192241 2.596606 4.754069 5.446148 42 H 5.850891 3.421818 6.093918 4.874064 2.130738 43 H 2.446361 6.812730 11.102064 6.171086 6.684070 44 H 7.997342 6.357252 7.067207 4.608913 3.128953 45 H 4.430976 8.685645 12.661435 7.039064 7.961113 46 H 4.901274 7.447983 10.147267 3.990786 6.060106 47 H 6.773857 10.846977 14.522285 8.507011 9.648021 48 H 7.112383 9.906943 12.410781 6.241934 8.171264 6 7 8 9 10 6 N 0.000000 7 N 5.087386 0.000000 8 N 6.958272 2.252903 0.000000 9 N 7.607398 10.698899 12.697048 0.000000 10 C 3.226943 2.969655 4.486855 10.377549 0.000000 11 C 2.493709 4.447935 5.928600 10.043731 1.559976 12 C 3.579303 2.425268 3.605171 10.428725 1.545785 13 C 4.666538 3.410019 4.383508 11.818171 1.533409 14 C 3.019459 5.376206 7.008323 10.088730 2.549673 15 C 1.298094 4.884293 6.487268 8.866451 2.553123 16 C 5.517292 4.294070 4.653270 12.918566 2.574773 17 C 5.492395 3.693143 4.701713 12.209593 2.546597 18 C 1.376309 5.984729 7.752685 6.861463 4.433731 19 C 6.846921 5.213875 5.196270 14.214300 3.864318 20 C 6.827356 4.717727 5.237461 13.562340 3.841697 21 C 6.052039 2.196928 1.323246 12.283190 3.593644 22 C 2.313832 6.462446 7.935153 7.769898 4.806097 23 C 7.389036 5.365672 5.447580 14.484120 4.329446 24 C 2.452421 6.704226 8.605448 5.392099 5.544188 25 C 6.396838 1.322826 1.352472 11.742211 4.116342 26 C 3.741545 7.872251 9.663214 4.830548 6.828218 27 C 2.828034 6.526632 8.607599 4.831674 5.610399 28 C 4.875574 8.735127 10.594074 3.509015 7.928361 29 C 4.212723 7.539559 9.636997 3.509857 6.902680 30 C 5.068657 8.590378 10.586222 2.591064 7.965406 31 C 6.463133 9.724010 11.726158 1.162565 9.283291 32 H 3.327851 4.960025 6.081276 10.933321 2.142473 33 H 2.963578 2.729711 4.163202 9.454178 2.159293 34 H 4.058869 3.300632 3.916767 11.109345 2.193480 35 H 2.788116 5.285242 7.158644 9.303894 2.827149 36 H 4.057262 5.499000 6.957689 11.052891 2.764284 37 H 3.253059 6.381036 7.968072 10.129789 3.498754 38 H 3.782614 1.922948 4.052167 9.714937 1.932041 39 H 5.264604 3.544452 4.943666 11.507197 2.708018 40 H 7.579332 6.049206 5.749352 15.054197 4.727129 41 H 7.569097 5.295112 5.825779 13.971490 4.711786 42 H 6.403060 3.226026 2.152160 12.889737 4.002476 43 H 3.357720 7.319610 8.675936 7.741094 5.824837 44 H 7.100282 2.102367 2.149252 11.905274 4.950400 45 H 4.105079 8.271940 9.904548 5.631899 7.116522 46 H 2.446772 5.797106 7.957877 5.651583 4.833328 47 H 5.842285 9.677947 11.460544 3.491130 8.905616 48 H 4.842181 7.689081 9.846899 3.492782 7.233131 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901189 3.067789 0.000000 15 C 1.504566 2.904354 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818036 4.486175 17 C 3.568262 3.636859 1.396242 3.626175 4.914315 18 C 3.671854 4.445001 5.903710 4.274693 2.218507 19 C 4.435866 4.400179 2.450247 4.836790 5.823828 20 C 4.742191 4.801619 2.440974 4.680276 6.167009 21 C 4.894822 2.531136 3.606637 6.109608 5.429637 22 C 3.911152 4.572697 6.187373 4.755308 2.436552 23 C 5.068813 5.083768 2.796137 5.176061 6.524922 24 C 4.937105 5.568944 7.040531 5.325677 3.581817 25 C 5.633712 3.474503 4.212379 6.559422 6.142383 26 C 6.166608 6.699128 8.332870 6.603259 4.727330 27 C 5.217123 5.830271 7.057463 5.365813 4.119314 28 C 7.357801 7.829666 9.436955 7.676788 5.974433 29 C 6.579113 7.097755 8.327185 6.637357 5.504341 30 C 7.539897 8.008598 9.439482 7.696266 6.304057 31 C 8.914086 9.331495 10.738680 9.001592 7.714350 32 H 1.094437 2.813846 2.631899 2.150312 2.107715 33 H 2.798854 1.093089 3.463272 4.147572 2.578111 34 H 2.761836 1.089980 2.830704 4.230452 3.120615 35 H 2.164542 4.181932 3.539024 1.090978 2.742200 36 H 2.170719 4.235409 2.693890 1.093006 3.440645 37 H 2.163160 4.699221 4.009216 1.093038 2.718559 38 H 3.219682 2.408841 2.728673 3.779491 3.745085 39 H 3.758320 3.870534 2.129939 3.639795 4.941120 40 H 5.146287 5.084519 3.426270 5.612961 6.464296 41 H 5.626458 5.709687 3.426319 5.387835 7.025085 42 H 5.084480 2.870895 3.915524 6.385457 5.613516 43 H 4.945539 5.449197 7.188811 5.796480 3.496613 44 H 6.481074 4.457462 5.009884 7.274361 6.979282 45 H 6.353323 6.867792 8.598584 6.913363 4.857722 46 H 4.563700 5.238496 6.214118 4.601136 3.711196 47 H 8.297510 8.728292 10.419837 8.653589 6.871324 48 H 7.042608 7.535706 8.578751 6.964222 6.135425 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638469 6.812395 0.000000 19 C 1.384575 2.782637 7.997003 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738753 4.286955 6.822407 4.495989 4.968135 22 C 6.654567 7.289045 1.372883 8.007197 8.555288 23 C 2.367610 2.385367 8.643404 1.386571 1.385686 24 C 7.913201 7.792712 1.469597 9.263354 9.160905 25 C 4.872961 4.317706 7.249495 5.538845 5.043192 26 C 9.123297 9.148818 2.509597 10.488297 10.514147 27 C 8.115625 7.575813 2.480454 9.415129 8.945840 28 C 10.319258 10.143253 3.778283 11.676397 11.521159 29 C 9.436361 8.743984 3.759877 10.718614 10.103337 30 C 10.465000 9.967256 4.270428 11.786449 11.340184 31 C 11.810381 11.184783 5.698907 13.117185 12.547713 32 H 2.737017 3.852676 4.305994 3.966695 4.819048 33 H 4.135343 4.487779 3.623236 5.466240 5.743387 34 H 2.891724 4.125677 4.780414 4.168583 5.119715 35 H 4.551918 3.838208 4.086938 5.570413 4.988452 36 H 3.353732 2.998933 5.341283 4.134704 3.840105 37 H 4.532373 4.627628 4.294382 5.493417 5.571662 38 H 4.015976 2.897299 4.925026 5.070325 4.216759 39 H 3.351530 1.084177 6.603568 3.866747 2.148513 40 H 2.152476 3.866010 8.649057 1.083426 3.410674 41 H 3.841999 2.165488 8.915732 3.400197 1.084112 42 H 3.668785 4.780916 7.095515 4.354097 5.341661 43 H 7.573031 8.328266 2.219347 8.915066 9.581336 44 H 5.759224 4.866038 7.954532 6.319970 5.496426 45 H 9.244667 9.539146 2.743432 10.612906 10.879269 46 H 7.354807 6.618044 2.667357 8.608623 7.975716 47 H 11.249564 11.172427 4.654134 12.615843 12.549375 48 H 9.777763 8.828093 4.627650 11.004678 10.153478 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037186 8.844632 0.000000 24 C 7.818915 2.537354 9.797084 0.000000 25 C 2.088739 7.657300 5.589382 7.946481 0.000000 26 C 8.862932 3.025481 11.097314 1.402698 9.064199 27 C 7.984804 3.773958 9.757060 1.402233 7.758778 28 C 9.902631 4.408294 12.201452 2.424119 9.891017 29 C 9.122171 4.955590 10.990931 2.424830 8.705089 30 C 10.024562 5.215437 12.158403 2.801036 9.731513 31 C 11.252074 6.620273 13.428520 4.229535 10.809507 32 H 4.930820 4.211480 4.838611 5.685551 6.023369 33 H 3.202865 3.816500 6.126075 4.650548 3.870170 34 H 2.644789 4.594469 5.109626 6.045844 4.134127 35 H 6.391987 4.863352 5.725926 4.887785 6.513147 36 H 6.129245 5.779498 4.314435 6.389357 6.559636 37 H 6.991316 4.636322 5.930451 5.351433 7.578924 38 H 3.677034 5.657183 5.118489 5.617447 3.140621 39 H 4.676552 7.271151 3.372597 7.414518 4.264831 40 H 5.005805 8.508714 2.162030 9.979226 6.286144 41 H 5.754864 9.427744 2.144408 9.833101 5.510588 42 H 1.081211 6.934987 5.133591 8.207360 3.148502 43 H 7.603475 1.080668 9.816031 2.946980 8.462048 44 H 3.134424 8.477083 6.176304 8.510997 1.081432 45 H 9.013381 2.728761 11.340486 2.164409 9.441324 46 H 7.380182 4.038006 8.852434 2.146097 7.048011 47 H 10.755456 5.068600 13.191464 3.407417 10.804092 48 H 9.450478 5.897572 11.144774 3.408387 8.807676 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401137 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805079 6.137913 8.072449 7.516544 8.388425 33 H 5.725501 4.967086 6.828989 6.204780 7.040165 34 H 7.068886 6.511162 8.290278 7.818834 8.626504 35 H 6.226439 4.672780 7.165460 5.859175 7.012536 36 H 7.684421 6.353310 8.742050 7.592837 8.706692 37 H 6.512780 5.537975 7.608120 6.788464 7.732836 38 H 6.938052 5.278578 7.794401 6.355178 7.544696 39 H 8.800219 7.018383 9.686713 8.094085 9.376971 40 H 11.145380 10.239293 12.382392 11.570202 12.582172 41 H 11.211804 9.487224 12.145799 10.566719 11.856790 42 H 9.183079 8.533813 10.303104 9.727071 10.555428 43 H 2.918081 4.319913 4.253430 5.319750 5.296393 44 H 9.627866 8.173589 10.343162 8.998877 10.058222 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084726 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788433 0.000000 33 H 8.357948 3.258341 0.000000 34 H 9.988540 2.601621 1.779663 0.000000 35 H 8.253793 3.058795 4.256972 4.739255 0.000000 36 H 9.985127 2.498107 4.714016 4.523971 1.776346 37 H 9.040991 2.475313 4.855037 4.871368 1.774353 38 H 8.712723 4.031751 2.592357 3.460473 3.481580 39 H 10.525764 4.311682 4.524647 4.584618 3.532020 40 H 13.939646 4.492693 6.144238 4.648627 6.441860 41 H 13.001244 5.798423 6.596810 6.120343 5.549349 42 H 11.829169 4.890913 3.587059 2.544328 6.824860 43 H 6.630535 5.144576 4.654967 5.374495 5.920468 44 H 11.039569 6.955052 4.764170 5.186305 7.108647 45 H 4.580026 6.837102 5.912156 7.075649 6.696561 46 H 4.596277 5.570184 4.496376 6.015964 3.806957 47 H 2.674027 8.950332 7.709020 9.123482 8.187738 48 H 2.674470 8.045947 6.706801 8.351698 6.071793 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980852 4.814776 0.000000 39 H 3.154018 4.697140 2.411792 0.000000 40 H 4.939440 6.139846 6.048508 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298834 42 H 6.393113 7.164713 4.507244 5.345627 4.643423 43 H 6.815853 5.598365 6.650622 8.331585 9.348630 44 H 7.243035 8.325244 3.664404 4.647500 7.102012 45 H 7.999430 6.733091 7.454245 9.302700 11.181022 46 H 5.516772 4.916879 4.383214 6.004470 9.485112 47 H 9.730317 8.526130 8.819239 10.742538 13.283889 48 H 7.835069 7.195629 6.452995 8.072299 11.914060 41 42 43 44 45 41 H 0.000000 42 H 6.217956 0.000000 43 H 10.472929 7.598095 0.000000 44 H 5.773451 4.165658 9.284012 0.000000 45 H 11.648904 9.210961 2.254666 10.087472 0.000000 46 H 8.470185 7.992656 4.791085 7.437836 4.296216 47 H 13.195920 11.108643 4.702315 11.263209 2.453244 48 H 10.512157 10.144236 6.341858 8.983360 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758349 0.0625079 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1491376220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3642 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003028 -0.000002137 2 9 0.000000380 -0.000002101 -0.000000523 3 9 -0.000000354 0.000001371 0.000000444 4 8 -0.000000261 0.000001282 0.000000559 5 7 0.000000035 -0.000001123 0.000003070 6 7 0.000000350 -0.000000189 -0.000001457 7 7 -0.000000044 0.000000320 0.000003473 8 7 0.000000246 -0.000001078 0.000004982 9 7 -0.000000431 0.000002184 -0.000000789 10 6 0.000000019 0.000000021 0.000000184 11 6 0.000000058 -0.000000321 -0.000001452 12 6 0.000000210 -0.000001162 0.000001306 13 6 -0.000000236 0.000000430 0.000000094 14 6 -0.000000123 0.000000923 -0.000002640 15 6 0.000000236 -0.000001004 -0.000001344 16 6 0.000000111 -0.000000738 0.000000209 17 6 -0.000000307 0.000001872 0.000000714 18 6 0.000000035 -0.000001239 -0.000001667 19 6 0.000000296 -0.000000384 0.000000221 20 6 -0.000000506 0.000002228 0.000000658 21 6 0.000000231 -0.000001484 0.000003764 22 6 0.000000702 -0.000002546 -0.000001929 23 6 -0.000000231 0.000001131 0.000000219 24 6 0.000000195 -0.000000463 -0.000001381 25 6 -0.000000541 0.000000474 0.000005283 26 6 0.000000317 -0.000001320 -0.000001734 27 6 -0.000000241 0.000001109 -0.000001042 28 6 0.000000097 -0.000000731 -0.000001323 29 6 -0.000000501 0.000001768 -0.000000876 30 6 -0.000000184 0.000000914 -0.000001136 31 6 -0.000000075 0.000001654 -0.000001004 32 1 0.000000326 -0.000001219 -0.000001854 33 1 0.000000277 -0.000001358 0.000001385 34 1 0.000000409 -0.000002334 0.000000968 35 1 -0.000000302 0.000001939 -0.000002271 36 1 -0.000000216 0.000001497 -0.000002541 37 1 -0.000000043 0.000000673 -0.000003770 38 1 -0.000000364 0.000001520 0.000001767 39 1 -0.000000549 0.000002759 0.000000836 40 1 0.000000214 -0.000001300 -0.000000204 41 1 -0.000000714 0.000003372 0.000000921 42 1 0.000000460 -0.000002751 0.000003472 43 1 0.000000761 -0.000003584 -0.000002156 44 1 -0.000000355 0.000001079 0.000005872 45 1 0.000000549 -0.000002484 -0.000002138 46 1 -0.000000291 0.000001734 -0.000000743 47 1 0.000000344 -0.000001285 -0.000001800 48 1 -0.000000565 0.000002975 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005872 RMS 0.000001601 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 0.000000057 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -3.82D-11 DEPred=-1.77D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.51133664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37034 0.62966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63852 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 0.00000 0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 -0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87370 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 -0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 -0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 -0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 -0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 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0.00000 -0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 -0.00000 0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 -0.00000 0.00000 2.09934 A77 2.09278 -0.00000 -0.00000 0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 -0.00000 0.00000 2.10025 A80 2.09243 0.00000 -0.00000 0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 0.00000 -0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D4 3.13424 -0.00000 -0.00000 0.00000 -0.00000 3.13423 D5 -2.80787 -0.00000 -0.00000 0.00000 0.00000 -2.80787 D6 -0.72786 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00142 -0.00000 0.00000 -0.00000 0.00000 0.00142 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.223925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702336 2.570463 2 9 0 -3.564998 -1.114189 1.737618 3 9 0 -6.999094 -1.095559 -1.435159 4 8 0 -0.862145 0.280426 -1.255490 5 7 0 -2.126956 2.034441 0.725097 6 7 0 1.548482 -1.023539 0.234879 7 7 0 -1.823599 2.734441 -0.388011 8 7 0 -3.505517 3.733548 0.729355 9 7 0 8.645263 0.941843 -1.674436 10 6 0 -1.552606 -0.212113 -0.136553 11 6 0 -0.885703 -1.564376 0.263634 12 6 0 -1.427516 0.802194 1.023182 13 6 0 -3.028601 -0.454406 -0.474306 14 6 0 -0.803188 -2.516034 -0.931005 15 6 0 0.477802 -1.384745 0.873803 16 6 0 -3.962325 -0.889778 0.466343 17 6 0 -3.505767 -0.248681 -1.770254 18 6 0 2.649117 -0.969158 1.059421 19 6 0 -5.297603 -1.112389 0.175614 20 6 0 -4.837411 -0.458835 -2.113373 21 6 0 -3.131525 2.640528 1.374658 22 6 0 2.401409 -1.305536 2.367205 23 6 0 -5.712466 -0.887610 -1.128205 24 6 0 3.944255 -0.567406 0.492918 25 6 0 -2.680149 3.741455 -0.342039 26 6 0 5.121802 -0.587439 1.254850 27 6 0 4.012610 -0.151118 -0.844351 28 6 0 6.331131 -0.200126 0.703354 29 6 0 5.217119 0.237842 -1.407396 30 6 0 6.385654 0.216254 -0.634579 31 6 0 7.631345 0.616191 -1.208090 32 1 0 -1.529122 -2.009813 1.028741 33 1 0 -0.369374 1.031720 1.173176 34 1 0 -1.842815 0.403427 1.948691 35 1 0 -0.146160 -2.103327 -1.697960 36 1 0 -1.793756 -2.677170 -1.363987 37 1 0 -0.405018 -3.482860 -0.612506 38 1 0 -1.058668 1.234942 -1.317586 39 1 0 -2.798055 0.078666 -2.523530 40 1 0 -5.985816 -1.448938 0.941714 41 1 0 -5.195620 -0.296131 -3.123577 42 1 0 -3.545618 2.261279 2.298624 43 1 0 3.084230 -1.338177 3.204182 44 1 0 -2.700306 4.504354 -1.108247 45 1 0 5.100795 -0.913891 2.289311 46 1 0 3.102750 -0.136585 -1.433736 47 1 0 7.236245 -0.220203 1.300846 48 1 0 5.259477 0.559728 -2.442531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600761 4.267208 6.291881 0.000000 5 N 5.063940 3.606527 6.180723 2.932412 0.000000 6 N 2.560063 5.330490 8.709493 3.119719 4.806288 7 N 5.921059 4.728925 6.523126 2.774725 1.349457 8 N 7.144549 4.951837 6.341172 4.780280 2.188015 9 N 9.346243 12.843670 15.778282 9.539591 11.090187 10 C 3.853424 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661504 2.958340 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906182 14 C 3.915807 4.088314 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250050 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252696 9.966287 4.387395 5.651925 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395902 4.108364 2.353352 4.133426 4.649721 21 C 5.945888 3.797044 6.067249 4.199743 1.341055 22 C 1.710911 6.002583 10.142560 5.127375 5.861575 23 C 7.490146 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631326 11.124447 5.184326 6.609321 25 C 7.062630 5.355858 6.576086 4.014754 2.087749 26 C 4.699993 8.716136 12.426201 6.546956 7.726538 27 C 4.971361 8.063139 11.067911 4.911059 6.703291 28 C 6.074221 9.991926 13.530334 7.470690 8.748314 29 C 6.288587 9.425746 12.288800 6.081311 7.855618 30 C 6.761533 10.315662 13.472686 7.274630 8.810168 31 C 8.186047 11.705960 14.731986 8.500256 10.048537 32 H 2.768401 2.334404 6.068547 3.302691 4.099464 33 H 3.267964 3.890441 7.435181 2.589534 2.072515 34 H 3.397275 2.305131 6.347017 3.353151 2.058671 35 H 4.379797 4.946721 6.931621 2.527983 5.188053 36 H 4.785278 3.898739 5.440782 3.102748 5.164744 37 H 3.825535 4.595559 7.061006 3.845090 5.932527 38 H 5.197536 4.597215 6.382298 0.976513 2.439876 39 H 6.458067 4.490934 4.495786 2.323011 3.850845 40 H 6.934186 2.570191 2.607899 5.836987 5.203043 41 H 8.351360 5.192241 2.596606 4.754069 5.446151 42 H 5.850905 3.421826 6.093931 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171097 6.684077 44 H 7.997362 6.357253 7.067211 4.608913 3.128953 45 H 4.430975 8.685646 12.661438 7.039081 7.961144 46 H 4.901272 7.447957 10.147260 3.990747 6.060011 47 H 6.773856 10.846973 14.522288 8.507021 9.648028 48 H 7.112382 9.906917 12.410776 6.241902 8.171172 6 7 8 9 10 6 N 0.000000 7 N 5.087370 0.000000 8 N 6.958253 2.252903 0.000000 9 N 7.607398 10.698849 12.696979 0.000000 10 C 3.226936 2.969654 4.486858 10.377535 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579286 2.425268 3.605171 10.428687 1.545785 13 C 4.666534 3.410018 4.383515 11.818161 1.533410 14 C 3.019466 5.376204 7.008327 10.088747 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294069 4.653277 12.918554 2.574774 17 C 5.492394 3.693143 4.701722 12.209589 2.546597 18 C 1.376308 5.984721 7.752670 6.861463 4.433728 19 C 6.846918 5.213874 5.196278 14.214291 3.864318 20 C 6.827357 4.717727 5.237472 13.562340 3.841697 21 C 6.052020 2.196928 1.323246 12.283128 3.593648 22 C 2.313833 6.462455 7.935156 7.769897 4.806101 23 C 7.389035 5.365671 5.447591 14.484117 4.329446 24 C 2.452421 6.704205 8.605418 5.392099 5.544181 25 C 6.396821 1.322826 1.352472 11.742149 4.116343 26 C 3.741543 7.872260 9.663215 4.830548 6.828220 27 C 2.828035 6.526564 8.607521 4.831674 5.610377 28 C 4.875573 8.735123 10.594060 3.509015 7.928360 29 C 4.212725 7.539487 9.636911 3.509857 6.902657 30 C 5.068657 8.590338 10.586168 2.591064 7.965394 31 C 6.463134 9.723964 11.726095 1.162565 9.283277 32 H 3.327852 4.960026 6.081280 10.933323 2.142473 33 H 2.963556 2.729713 4.163201 9.454135 2.159293 34 H 4.058852 3.300632 3.916767 11.109308 2.193480 35 H 2.788121 5.285241 7.158649 9.303909 2.827150 36 H 4.057267 5.498996 6.957694 11.052906 2.764282 37 H 3.253073 6.381035 7.968076 10.129821 3.498754 38 H 3.782607 1.922947 4.052168 9.714913 1.932041 39 H 5.264604 3.544453 4.943675 11.507196 2.708017 40 H 7.579329 6.049205 5.749360 15.054187 4.727129 41 H 7.569099 5.295112 5.825791 13.971493 4.711786 42 H 6.403041 3.226026 2.152159 12.889674 4.002481 43 H 3.357720 7.319622 8.675940 7.741091 5.824842 44 H 7.100267 2.102367 2.149252 11.905209 4.950400 45 H 4.105075 8.271977 9.904583 5.631899 7.116533 46 H 2.446776 5.797003 7.957768 5.651584 4.833293 47 H 5.842284 9.677961 11.460549 3.491130 8.905620 48 H 4.842184 7.688979 9.846782 3.492782 7.233101 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818041 4.486173 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671854 4.444990 5.903708 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429634 22 C 3.911152 4.572701 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568924 7.040526 5.325685 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166606 6.699128 8.332872 6.603253 4.727328 27 C 5.217125 5.830219 7.057448 5.365841 4.119315 28 C 7.357800 7.829657 9.436955 7.676787 5.974431 29 C 6.579116 7.097702 8.327170 6.637385 5.504342 30 C 7.539898 8.008566 9.439474 7.696280 6.304057 31 C 8.914087 9.331459 10.738671 9.001608 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758319 3.870534 2.129939 3.639794 4.941122 40 H 5.146288 5.084519 3.426270 5.612968 6.464294 41 H 5.626458 5.709688 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915533 6.385464 5.613512 43 H 4.945539 5.449203 7.188813 5.796476 3.496613 44 H 6.481074 4.457462 5.009886 7.274361 6.979282 45 H 6.353318 6.867815 8.598592 6.913343 4.857719 46 H 4.563705 5.238421 6.214095 4.601181 3.711198 47 H 8.297508 8.728295 10.419840 8.653581 6.871322 48 H 7.042612 7.535638 8.578731 6.964261 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812396 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286964 6.822391 4.495997 4.968145 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913194 7.792712 1.469597 9.263349 9.160906 25 C 4.872964 4.317711 7.249485 5.538848 5.043198 26 C 9.123295 9.148823 2.509597 10.488295 10.514152 27 C 8.115610 7.575804 2.480455 9.415118 8.945836 28 C 10.319255 10.143256 3.778283 11.676394 11.521163 29 C 9.436345 8.743976 3.759877 10.718602 10.103333 30 C 10.464990 9.967254 4.270428 11.786442 11.340184 31 C 11.810370 11.184780 5.698907 13.117177 12.547712 32 H 2.737015 3.852673 4.305994 3.966692 4.819045 33 H 4.135343 4.487780 3.623222 5.466239 5.743388 34 H 2.891723 4.125677 4.780401 4.168581 5.119714 35 H 4.551925 3.838216 4.086938 5.570422 4.988462 36 H 3.353740 2.998932 5.341285 4.134714 3.840107 37 H 4.532375 4.627628 4.294389 5.493420 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668795 4.780926 7.095497 4.354109 5.341673 43 H 7.573029 8.328270 2.219346 8.915063 9.581338 44 H 5.759226 4.866042 7.954523 6.319973 5.496430 45 H 9.244671 9.539155 2.743430 10.612907 10.879276 46 H 7.354786 6.618029 2.667357 8.608608 7.975707 47 H 11.249564 11.172434 4.654134 12.615843 12.549382 48 H 9.777743 8.828080 4.627650 11.004663 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037195 8.844631 0.000000 24 C 7.818885 2.537354 9.797082 0.000000 25 C 2.088739 7.657307 5.589387 7.946456 0.000000 26 C 8.862930 3.025482 11.097316 1.402698 9.064205 27 C 7.984733 3.773956 9.757053 1.402233 7.758703 28 C 9.902616 4.408293 12.201453 2.424119 9.891009 29 C 9.122093 4.955588 10.990924 2.424830 8.705006 30 C 10.024512 5.215436 12.158400 2.801036 9.731465 31 C 11.252017 6.620272 13.428517 4.229534 10.809451 32 H 4.930824 4.211479 4.838608 5.685552 6.023370 33 H 3.202863 3.816505 6.126076 4.650522 3.870170 34 H 2.644789 4.594469 5.109625 6.045823 4.134127 35 H 6.391991 4.863347 5.725937 4.887790 6.513149 36 H 6.129251 5.779496 4.314442 6.389363 6.559636 37 H 6.991319 4.636318 5.930453 5.351449 7.578925 38 H 3.677035 5.657194 5.118489 5.617439 3.140621 39 H 4.676560 7.271157 3.372597 7.414520 4.264836 40 H 5.005812 8.508709 2.162030 9.979220 6.286147 41 H 5.754874 9.427748 2.144408 9.833104 5.510595 42 H 1.081211 6.934984 5.133604 8.207328 3.148502 43 H 7.603477 1.080668 9.816030 2.946979 8.462058 44 H 3.134424 8.477092 6.176308 8.510974 1.081432 45 H 9.013411 2.728762 11.340490 2.164409 9.441363 46 H 7.380082 4.038004 8.852424 2.146097 7.047901 47 H 10.755458 5.068600 13.191468 3.407417 10.804104 48 H 9.450374 5.897570 11.144765 3.408387 8.807560 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805077 6.137916 8.072448 7.516547 8.388426 33 H 5.725502 4.967022 6.828978 6.204716 7.040126 34 H 7.068884 6.511114 8.290267 7.818785 8.626472 35 H 6.226430 4.672808 7.165457 5.859203 7.012548 36 H 7.684415 6.353333 8.742049 7.592861 8.706703 37 H 6.512774 5.538023 7.608123 6.788512 7.732862 38 H 6.938063 5.278539 7.794405 6.355138 7.544678 39 H 8.800227 7.018376 9.686719 8.094079 9.376971 40 H 11.145377 10.239282 12.382388 11.570190 12.582164 41 H 11.211810 9.487223 12.145805 10.566718 11.856794 42 H 9.183073 8.533743 10.303085 9.726996 10.555377 43 H 2.918082 4.319910 4.253430 5.319747 5.296390 44 H 9.627874 8.173512 10.343156 8.998791 10.058173 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084726 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357907 3.258343 0.000000 34 H 9.988505 2.601623 1.779663 0.000000 35 H 8.253807 3.058795 4.256967 4.739253 0.000000 36 H 9.985141 2.498108 4.714014 4.523972 1.776346 37 H 9.041021 2.475312 4.855035 4.871368 1.774353 38 H 8.712702 4.031751 2.592358 3.460473 3.481580 39 H 10.525763 4.311678 4.524648 4.584618 3.532026 40 H 13.939637 4.492692 6.144238 4.648626 6.441870 41 H 13.001248 5.798419 6.596811 6.120343 5.549359 42 H 11.829111 4.890919 3.587056 2.544328 6.824866 43 H 6.630532 5.144576 4.654974 5.374497 5.920463 44 H 11.039511 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837096 5.912184 7.075667 6.696538 46 H 4.596277 5.570190 4.496284 6.015898 3.807007 47 H 2.674027 8.950329 7.709024 9.123482 8.187728 48 H 2.674470 8.045953 6.706719 8.351635 6.071834 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154012 4.697138 2.411792 0.000000 40 H 4.939452 6.139849 6.048507 4.950083 0.000000 41 H 4.509787 6.277785 4.766567 2.499769 4.298833 42 H 6.393123 7.164718 4.507246 5.345636 4.643434 43 H 6.815851 5.598360 6.650635 8.331591 9.348624 44 H 7.243033 8.325245 3.664403 4.647504 7.102014 45 H 7.999411 6.733062 7.454272 9.302711 11.181021 46 H 5.516811 4.916951 4.383147 6.004455 9.485097 47 H 9.730310 8.526121 8.819252 10.742548 13.283887 48 H 7.835104 7.195694 6.452935 8.072286 11.914046 41 42 43 44 45 41 H 0.000000 42 H 6.217968 0.000000 43 H 10.472933 7.598093 0.000000 44 H 5.773457 4.165658 9.284023 0.000000 45 H 11.648912 9.210985 2.254671 10.087515 0.000000 46 H 8.470180 7.992563 4.791081 7.437722 4.296216 47 H 13.195929 11.108640 4.702316 11.263224 2.453245 48 H 10.512154 10.144138 6.341854 8.983237 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1495701911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1617 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1637 1441. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002923 -0.000002050 2 9 0.000000449 -0.000002138 -0.000000300 3 9 -0.000000270 0.000001388 0.000000442 4 8 -0.000000325 0.000001401 0.000000639 5 7 0.000000026 -0.000000751 0.000002822 6 7 0.000000034 -0.000000258 -0.000001449 7 7 -0.000000230 0.000000339 0.000003763 8 7 -0.000000126 -0.000000916 0.000005304 9 7 -0.000000540 0.000002119 -0.000000732 10 6 -0.000000020 0.000000089 0.000000212 11 6 0.000000117 -0.000000356 -0.000001477 12 6 0.000000202 -0.000001211 0.000001362 13 6 -0.000000080 0.000000412 0.000000256 14 6 -0.000000127 0.000001012 -0.000002588 15 6 0.000000248 -0.000001009 -0.000001567 16 6 0.000000086 -0.000000669 -0.000000145 17 6 -0.000000363 0.000001885 0.000000663 18 6 0.000000278 -0.000001145 -0.000001622 19 6 0.000000089 -0.000000398 0.000000025 20 6 -0.000000492 0.000002224 0.000000690 21 6 0.000000345 -0.000001913 0.000003897 22 6 0.000000567 -0.000002657 -0.000001879 23 6 -0.000000222 0.000001073 0.000000406 24 6 0.000000166 -0.000000446 -0.000001450 25 6 0.000000035 0.000000194 0.000004773 26 6 0.000000263 -0.000001291 -0.000001716 27 6 -0.000000227 0.000001047 -0.000000968 28 6 0.000000139 -0.000000674 -0.000001368 29 6 -0.000000498 0.000001734 -0.000000920 30 6 -0.000000323 0.000000849 -0.000001032 31 6 0.000000206 0.000001769 -0.000001155 32 1 0.000000315 -0.000001247 -0.000001859 33 1 0.000000213 -0.000001382 0.000001364 34 1 0.000000445 -0.000002304 0.000000965 35 1 -0.000000319 0.000001907 -0.000002269 36 1 -0.000000214 0.000001475 -0.000002551 37 1 -0.000000026 0.000000664 -0.000003791 38 1 -0.000000321 0.000001429 0.000001738 39 1 -0.000000578 0.000002773 0.000000827 40 1 0.000000268 -0.000001296 -0.000000205 41 1 -0.000000698 0.000003381 0.000000935 42 1 0.000000446 -0.000002731 0.000003447 43 1 0.000000779 -0.000003584 -0.000002128 44 1 -0.000000421 0.000001201 0.000005848 45 1 0.000000552 -0.000002444 -0.000002106 46 1 -0.000000308 0.000001695 -0.000000767 47 1 0.000000349 -0.000001245 -0.000001789 48 1 -0.000000539 0.000002926 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000050 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= 2.18D-11 DEPred=-3.22D-11 R=-6.77D-01 Trust test=-6.77D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.64476332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54153 0.45847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 -0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 -0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.210006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702336 2.570460 2 9 0 -3.564998 -1.114196 1.737615 3 9 0 -6.999094 -1.095557 -1.435162 4 8 0 -0.862146 0.280432 -1.255488 5 7 0 -2.126959 2.034440 0.725104 6 7 0 1.548483 -1.023538 0.234877 7 7 0 -1.823601 2.734444 -0.388002 8 7 0 -3.505521 3.733546 0.729366 9 7 0 8.645267 0.941833 -1.674439 10 6 0 -1.552606 -0.212111 -0.136552 11 6 0 -0.885702 -1.564374 0.263631 12 6 0 -1.427518 0.802193 1.023185 13 6 0 -3.028601 -0.454405 -0.474306 14 6 0 -0.803187 -2.516029 -0.931010 15 6 0 0.477803 -1.384745 0.873800 16 6 0 -3.962325 -0.889780 0.466341 17 6 0 -3.505767 -0.248676 -1.770254 18 6 0 2.649117 -0.969157 1.059420 19 6 0 -5.297603 -1.112392 0.175611 20 6 0 -4.837411 -0.458830 -2.113374 21 6 0 -3.131528 2.640524 1.374666 22 6 0 2.401408 -1.305536 2.367203 23 6 0 -5.712465 -0.887608 -1.128207 24 6 0 3.944256 -0.567406 0.492917 25 6 0 -2.680152 3.741457 -0.342027 26 6 0 5.121798 -0.587413 1.254857 27 6 0 4.012616 -0.151145 -0.844361 28 6 0 6.331127 -0.200103 0.703360 29 6 0 5.217126 0.237812 -1.407406 30 6 0 6.385657 0.216249 -0.634581 31 6 0 7.631348 0.616183 -1.208093 32 1 0 -1.529121 -2.009814 1.028737 33 1 0 -0.369376 1.031719 1.173180 34 1 0 -1.842816 0.403423 1.948693 35 1 0 -0.146159 -2.103320 -1.697965 36 1 0 -1.793754 -2.677165 -1.363993 37 1 0 -0.405016 -3.482856 -0.612515 38 1 0 -1.058669 1.234948 -1.317582 39 1 0 -2.798055 0.078675 -2.523529 40 1 0 -5.985815 -1.448944 0.941710 41 1 0 -5.195620 -0.296123 -3.123578 42 1 0 -3.545622 2.261272 2.298631 43 1 0 3.084230 -1.338179 3.204181 44 1 0 -2.700310 4.504358 -1.108233 45 1 0 5.100787 -0.913841 2.289326 46 1 0 3.102760 -0.136631 -1.433751 47 1 0 7.236237 -0.220160 1.300859 48 1 0 5.259488 0.559677 -2.442547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600759 4.267208 6.291881 0.000000 5 N 5.063937 3.606528 6.180723 2.932412 0.000000 6 N 2.560063 5.330490 8.709494 3.119720 4.806290 7 N 5.921056 4.728925 6.523126 2.774726 1.349457 8 N 7.144546 4.951838 6.341172 4.780280 2.188015 9 N 9.346244 12.843673 15.778283 9.539594 11.090196 10 C 3.853422 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090941 6.362330 2.389893 3.834729 12 C 3.661501 2.958340 6.378667 2.405043 1.447931 13 C 5.010267 2.369735 4.135110 2.417387 2.906182 14 C 3.915809 4.088313 6.376612 2.815841 5.020146 15 C 1.747397 4.142899 7.830640 3.016976 4.300897 16 C 5.223969 1.350692 3.588875 3.734327 3.462166 17 C 6.250050 3.613555 3.610100 2.744754 3.652470 18 C 2.535535 6.252696 9.966287 4.387395 5.651925 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395901 4.108364 2.353352 4.133426 4.649721 21 C 5.945885 3.797045 6.067249 4.199743 1.341055 22 C 1.710911 6.002582 10.142559 5.127374 5.861573 23 C 7.490145 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631327 11.124448 5.184327 6.609324 25 C 7.062627 5.355859 6.576086 4.014754 2.087749 26 C 4.699993 8.716134 12.426200 6.546952 7.726528 27 C 4.971362 8.063145 11.067914 4.911068 6.703312 28 C 6.074221 9.991924 13.530333 7.470688 8.748307 29 C 6.288588 9.425751 12.288803 6.081319 7.855638 30 C 6.761533 10.315664 13.472688 7.274633 8.810175 31 C 8.186048 11.705963 14.731987 8.500260 10.048545 32 H 2.768401 2.334403 6.068548 3.302691 4.099463 33 H 3.267961 3.890441 7.435180 2.589534 2.072515 34 H 3.397273 2.305131 6.347016 3.353151 2.058671 35 H 4.379799 4.946720 6.931621 2.527983 5.188053 36 H 4.785279 3.898737 5.440782 3.102748 5.164744 37 H 3.825537 4.595558 7.061006 3.845090 5.932527 38 H 5.197534 4.597215 6.382298 0.976513 2.439876 39 H 6.458066 4.490934 4.495786 2.323011 3.850845 40 H 6.934185 2.570190 2.607899 5.836987 5.203043 41 H 8.351359 5.192241 2.596606 4.754069 5.446150 42 H 5.850902 3.421827 6.093930 4.874067 2.130738 43 H 2.446361 6.812724 11.102062 6.171096 6.684076 44 H 7.997359 6.357254 7.067211 4.608914 3.128953 45 H 4.430976 8.685641 12.661435 7.039074 7.961122 46 H 4.901273 7.447965 10.147265 3.990763 6.060046 47 H 6.773857 10.846969 14.522286 8.507015 9.648013 48 H 7.112383 9.906925 12.410780 6.241914 8.171202 6 7 8 9 10 6 N 0.000000 7 N 5.087372 0.000000 8 N 6.958256 2.252903 0.000000 9 N 7.607399 10.698859 12.696991 0.000000 10 C 3.226938 2.969655 4.486858 10.377538 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579288 2.425268 3.605171 10.428694 1.545785 13 C 4.666535 3.410018 4.383515 11.818164 1.533410 14 C 3.019465 5.376204 7.008327 10.088745 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517288 4.294070 4.653277 12.918557 2.574774 17 C 5.492395 3.693142 4.701721 12.209591 2.546597 18 C 1.376308 5.984722 7.752671 6.861464 4.433728 19 C 6.846919 5.213874 5.196278 14.214293 3.864318 20 C 6.827357 4.717727 5.237472 13.562342 3.841697 21 C 6.052023 2.196928 1.323246 12.283139 3.593648 22 C 2.313832 6.462453 7.935154 7.769898 4.806100 23 C 7.389035 5.365671 5.447591 14.484119 4.329446 24 C 2.452421 6.704208 8.605421 5.392099 5.544182 25 C 6.396824 1.322826 1.352472 11.742160 4.116343 26 C 3.741544 7.872249 9.663202 4.830549 6.828217 27 C 2.828034 6.526586 8.607545 4.831675 5.610384 28 C 4.875573 8.735115 10.594051 3.509015 7.928357 29 C 4.212724 7.539509 9.636935 3.509858 6.902664 30 C 5.068657 8.590345 10.586176 2.591064 7.965397 31 C 6.463134 9.723973 11.726106 1.162565 9.283280 32 H 3.327852 4.960025 6.081280 10.933323 2.142473 33 H 2.963559 2.729713 4.163201 9.454142 2.159293 34 H 4.058854 3.300632 3.916767 11.109314 2.193480 35 H 2.788120 5.285241 7.158649 9.303907 2.827150 36 H 4.057267 5.498996 6.957694 11.052904 2.764282 37 H 3.253071 6.381035 7.968076 10.129816 3.498754 38 H 3.782609 1.922947 4.052168 9.714918 1.932041 39 H 5.264605 3.544452 4.943674 11.507198 2.708017 40 H 7.579329 6.049206 5.749361 15.054189 4.727129 41 H 7.569099 5.295112 5.825790 13.971495 4.711786 42 H 6.403043 3.226026 2.152159 12.889685 4.002481 43 H 3.357720 7.319620 8.675939 7.741093 5.824841 44 H 7.100269 2.102367 2.149252 11.905221 4.950401 45 H 4.105077 8.271954 9.904555 5.631900 7.116527 46 H 2.446773 5.797042 7.957809 5.651584 4.833307 47 H 5.842285 9.677945 11.460531 3.491130 8.905616 48 H 4.842183 7.689014 9.846820 3.492782 7.233112 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818040 4.486173 17 C 3.568262 3.636859 1.396242 3.626178 4.914316 18 C 3.671854 4.444991 5.903708 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823826 20 C 4.742192 4.801620 2.440974 4.680280 6.167011 21 C 4.894825 2.531136 3.606644 6.109613 5.429634 22 C 3.911152 4.572699 6.187374 4.755306 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937106 5.568926 7.040527 5.325684 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166607 6.699121 8.332869 6.603259 4.727329 27 C 5.217124 5.830235 7.057454 5.365831 4.119315 28 C 7.357800 7.829653 9.436953 7.676791 5.974432 29 C 6.579115 7.097717 8.327176 6.637376 5.504342 30 C 7.539898 8.008572 9.439476 7.696277 6.304057 31 C 8.914087 9.331466 10.738674 9.001606 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578108 34 H 2.761835 1.089980 2.830703 4.230452 3.120611 35 H 2.164542 4.181931 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758319 3.870534 2.129939 3.639795 4.941122 40 H 5.146287 5.084519 3.426270 5.612967 6.464294 41 H 5.626458 5.709687 3.426319 5.387839 7.025087 42 H 5.084483 2.870895 3.915532 6.385464 5.613513 43 H 4.945539 5.449202 7.188813 5.796477 3.496613 44 H 6.481074 4.457462 5.009887 7.274361 6.979282 45 H 6.353321 6.867798 8.598587 6.913355 4.857720 46 H 4.563703 5.238448 6.214105 4.601163 3.711196 47 H 8.297509 8.728285 10.419837 8.653589 6.871323 48 H 7.042610 7.535660 8.578739 6.964247 6.135426 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812396 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286963 6.822392 4.495997 4.968144 22 C 6.654564 7.289048 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913195 7.792713 1.469597 9.263350 9.160906 25 C 4.872964 4.317711 7.249486 5.538849 5.043198 26 C 9.123293 9.148821 2.509597 10.488294 10.514151 27 C 8.115615 7.575809 2.480454 9.415122 8.945839 28 C 10.319253 10.143255 3.778283 11.676393 11.521162 29 C 9.436350 8.743981 3.759877 10.718606 10.103336 30 C 10.464992 9.967255 4.270428 11.786444 11.340185 31 C 11.810373 11.184782 5.698907 13.117179 12.547714 32 H 2.737015 3.852673 4.305993 3.966693 4.819045 33 H 4.135343 4.487779 3.623223 5.466239 5.743388 34 H 2.891723 4.125676 4.780402 4.168581 5.119714 35 H 4.551925 3.838216 4.086938 5.570422 4.988462 36 H 3.353739 2.998933 5.341285 4.134713 3.840107 37 H 4.532375 4.627628 4.294389 5.493419 5.571664 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668795 4.780926 7.095498 4.354109 5.341672 43 H 7.573028 8.328270 2.219347 8.915062 9.581338 44 H 5.759226 4.866042 7.954524 6.319973 5.496430 45 H 9.244666 9.539151 2.743431 10.612904 10.879273 46 H 7.354794 6.618037 2.667357 8.608614 7.975713 47 H 11.249560 11.172431 4.654134 12.615840 12.549380 48 H 9.777750 8.828087 4.627650 11.004669 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.868035 0.000000 23 C 5.037195 8.844631 0.000000 24 C 7.818889 2.537354 9.797083 0.000000 25 C 2.088739 7.657305 5.589387 7.946459 0.000000 26 C 8.862919 3.025481 11.097314 1.402698 9.064193 27 C 7.984754 3.773957 9.757057 1.402233 7.758727 28 C 9.902609 4.408293 12.201452 2.424119 9.891000 29 C 9.122115 4.955589 10.990928 2.424830 8.705031 30 C 10.024520 5.215436 12.158401 2.801036 9.731473 31 C 11.252027 6.620273 13.428519 4.229535 10.809461 32 H 4.930824 4.211479 4.838608 5.685552 6.023370 33 H 3.202863 3.816504 6.126076 4.650525 3.870170 34 H 2.644789 4.594468 5.109625 6.045825 4.134127 35 H 6.391991 4.863347 5.725936 4.887790 6.513149 36 H 6.129251 5.779496 4.314441 6.389363 6.559636 37 H 6.991319 4.636319 5.930453 5.351448 7.578925 38 H 3.677035 5.657193 5.118489 5.617441 3.140621 39 H 4.676559 7.271157 3.372597 7.414521 4.264836 40 H 5.005813 8.508708 2.162030 9.979221 6.286148 41 H 5.754873 9.427747 2.144408 9.833105 5.510594 42 H 1.081211 6.934983 5.133603 8.207332 3.148502 43 H 7.603476 1.080668 9.816030 2.946980 8.462056 44 H 3.134424 8.477090 6.176308 8.510977 1.081432 45 H 9.013386 2.728761 11.340487 2.164409 9.441336 46 H 7.380118 4.038005 8.852430 2.146097 7.047943 47 H 10.755441 5.068600 13.191465 3.407417 10.804086 48 H 9.450408 5.897571 11.144770 3.408387 8.807599 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805078 6.137915 8.072449 7.516546 8.388426 33 H 5.725492 4.967042 6.828973 6.204734 7.040133 34 H 7.068877 6.511128 8.290263 7.818799 8.626477 35 H 6.226436 4.672798 7.165462 5.859194 7.012546 36 H 7.684420 6.353325 8.742053 7.592853 8.706701 37 H 6.512783 5.538007 7.608129 6.788498 7.732858 38 H 6.938056 5.278554 7.794400 6.355152 7.544682 39 H 8.800225 7.018381 9.686718 8.094083 9.376973 40 H 11.145375 10.239286 12.382387 11.570194 12.582165 41 H 11.211809 9.487226 12.145805 10.566721 11.856795 42 H 9.183063 8.533763 10.303079 9.727016 10.555385 43 H 2.918081 4.319912 4.253430 5.319749 5.296391 44 H 9.627861 8.173538 10.343147 8.998817 10.058182 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357914 3.258343 0.000000 34 H 9.988511 2.601623 1.779663 0.000000 35 H 8.253805 3.058795 4.256968 4.739254 0.000000 36 H 9.985139 2.498108 4.714014 4.523972 1.776346 37 H 9.041017 2.475312 4.855035 4.871368 1.774353 38 H 8.712707 4.031751 2.592358 3.460473 3.481580 39 H 10.525766 4.311679 4.524648 4.584617 3.532027 40 H 13.939639 4.492691 6.144238 4.648626 6.441869 41 H 13.001249 5.798419 6.596811 6.120342 5.549359 42 H 11.829120 4.890919 3.587056 2.544328 6.824866 43 H 6.630533 5.144575 4.654973 5.374496 5.920463 44 H 11.039522 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837099 5.912163 7.075651 6.696551 46 H 4.596277 5.570187 4.496317 6.015921 3.806987 47 H 2.674027 8.950331 7.709012 9.123473 8.187736 48 H 2.674470 8.045950 6.706745 8.351655 6.071819 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154013 4.697139 2.411792 0.000000 40 H 4.939451 6.139848 6.048508 4.950083 0.000000 41 H 4.509788 6.277785 4.766567 2.499769 4.298833 42 H 6.393123 7.164718 4.507246 5.345635 4.643435 43 H 6.815851 5.598360 6.650634 8.331591 9.348624 44 H 7.243033 8.325245 3.664404 4.647504 7.102015 45 H 7.999422 6.733081 7.454259 9.302707 11.181018 46 H 5.516795 4.916924 4.383174 6.004464 9.485103 47 H 9.730317 8.526133 8.819243 10.742545 13.283884 48 H 7.835091 7.195672 6.452957 8.072294 11.914051 41 42 43 44 45 41 H 0.000000 42 H 6.217967 0.000000 43 H 10.472932 7.598092 0.000000 44 H 5.773457 4.165658 9.284021 0.000000 45 H 11.648909 9.210962 2.254668 10.087487 0.000000 46 H 8.470186 7.992596 4.791083 7.437766 4.296216 47 H 13.195927 11.108624 4.702315 11.263204 2.453244 48 H 10.512159 10.144169 6.341857 8.983279 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625081 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1494115862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3362 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2051. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2813 2587. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000002948 -0.000001990 2 9 0.000000422 -0.000002119 -0.000000385 3 9 -0.000000286 0.000001390 0.000000444 4 8 -0.000000287 0.000001351 0.000000603 5 7 0.000000135 -0.000001058 0.000002992 6 7 0.000000178 -0.000000228 -0.000001407 7 7 -0.000000113 0.000000380 0.000003538 8 7 0.000000169 -0.000001034 0.000005084 9 7 -0.000000380 0.000002179 -0.000000803 10 6 -0.000000011 0.000000086 0.000000200 11 6 0.000000102 -0.000000360 -0.000001510 12 6 0.000000217 -0.000001266 0.000001336 13 6 -0.000000085 0.000000427 0.000000262 14 6 -0.000000124 0.000001018 -0.000002600 15 6 0.000000221 -0.000001007 -0.000001573 16 6 0.000000144 -0.000000698 0.000000053 17 6 -0.000000399 0.000001886 0.000000591 18 6 0.000000251 -0.000001154 -0.000001627 19 6 0.000000087 -0.000000396 0.000000053 20 6 -0.000000451 0.000002236 0.000000666 21 6 0.000000137 -0.000001518 0.000003769 22 6 0.000000613 -0.000002626 -0.000001982 23 6 -0.000000248 0.000001080 0.000000356 24 6 0.000000140 -0.000000461 -0.000001432 25 6 -0.000000376 0.000000360 0.000005123 26 6 0.000000264 -0.000001295 -0.000001775 27 6 -0.000000177 0.000001061 -0.000000933 28 6 0.000000178 -0.000000625 -0.000001572 29 6 -0.000000323 0.000001765 -0.000000814 30 6 -0.000000153 0.000000912 -0.000001100 31 6 -0.000000358 0.000001582 -0.000000897 32 1 0.000000293 -0.000001250 -0.000001837 33 1 0.000000256 -0.000001371 0.000001362 34 1 0.000000425 -0.000002311 0.000000982 35 1 -0.000000316 0.000001912 -0.000002267 36 1 -0.000000224 0.000001477 -0.000002551 37 1 -0.000000023 0.000000660 -0.000003782 38 1 -0.000000348 0.000001460 0.000001762 39 1 -0.000000569 0.000002767 0.000000822 40 1 0.000000255 -0.000001293 -0.000000196 41 1 -0.000000698 0.000003372 0.000000943 42 1 0.000000461 -0.000002787 0.000003500 43 1 0.000000760 -0.000003590 -0.000002136 44 1 -0.000000378 0.000001122 0.000005863 45 1 0.000000561 -0.000002489 -0.000002112 46 1 -0.000000314 0.000001734 -0.000000761 47 1 0.000000310 -0.000001289 -0.000001809 48 1 -0.000000565 0.000002957 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005863 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000026 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -2.73D-11 DEPred=-1.21D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.37761470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59472 0.40528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 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-0.00000 3.14078 D98 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 -0.00000 0.00000 0.00000 3.13810 D101 -3.13732 0.00000 0.00000 -0.00000 0.00000 -3.13732 D102 0.01067 0.00000 0.00000 -0.00000 0.00000 0.01067 D103 0.00380 -0.00000 0.00000 -0.00000 0.00000 0.00380 D104 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D105 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 -0.00000 0.00000 -0.00000 -0.00302 D108 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13331 0.00000 -0.00000 -0.00000 -0.00000 3.13331 D112 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00142 -0.00000 0.00000 -0.00000 0.00000 0.00142 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.132598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702332 2.570462 2 9 0 -3.564999 -1.114194 1.737616 3 9 0 -6.999093 -1.095559 -1.435163 4 8 0 -0.862145 0.280431 -1.255488 5 7 0 -2.126960 2.034441 0.725102 6 7 0 1.548483 -1.023538 0.234878 7 7 0 -1.823602 2.734444 -0.388004 8 7 0 -3.505523 3.733545 0.729362 9 7 0 8.645267 0.941832 -1.674440 10 6 0 -1.552606 -0.212111 -0.136552 11 6 0 -0.885702 -1.564374 0.263632 12 6 0 -1.427518 0.802194 1.023185 13 6 0 -3.028601 -0.454405 -0.474306 14 6 0 -0.803186 -2.516030 -0.931008 15 6 0 0.477803 -1.384743 0.873802 16 6 0 -3.962325 -0.889780 0.466341 17 6 0 -3.505767 -0.248677 -1.770254 18 6 0 2.649117 -0.969156 1.059421 19 6 0 -5.297603 -1.112392 0.175611 20 6 0 -4.837410 -0.458832 -2.113374 21 6 0 -3.131530 2.640525 1.374664 22 6 0 2.401409 -1.305533 2.367204 23 6 0 -5.712465 -0.887610 -1.128208 24 6 0 3.944256 -0.567406 0.492917 25 6 0 -2.680153 3.741457 -0.342030 26 6 0 5.121801 -0.587424 1.254854 27 6 0 4.012615 -0.151135 -0.844357 28 6 0 6.331130 -0.200114 0.703357 29 6 0 5.217124 0.237823 -1.407403 30 6 0 6.385657 0.216249 -0.634581 31 6 0 7.631348 0.616182 -1.208093 32 1 0 -1.529121 -2.009813 1.028739 33 1 0 -0.369377 1.031721 1.173180 34 1 0 -1.842817 0.403425 1.948693 35 1 0 -0.146159 -2.103321 -1.697963 36 1 0 -1.793754 -2.677166 -1.363991 37 1 0 -0.405015 -3.482856 -0.612511 38 1 0 -1.058669 1.234947 -1.317582 39 1 0 -2.798054 0.078673 -2.523529 40 1 0 -5.985816 -1.448944 0.941710 41 1 0 -5.195618 -0.296126 -3.123578 42 1 0 -3.545624 2.261273 2.298628 43 1 0 3.084230 -1.338174 3.204182 44 1 0 -2.700311 4.504357 -1.108236 45 1 0 5.100791 -0.913861 2.289319 46 1 0 3.102756 -0.136613 -1.433745 47 1 0 7.236241 -0.220179 1.300853 48 1 0 5.259485 0.559695 -2.442542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600759 4.267208 6.291881 0.000000 5 N 5.063937 3.606528 6.180723 2.932412 0.000000 6 N 2.560063 5.330491 8.709494 3.119720 4.806291 7 N 5.921055 4.728925 6.523126 2.774726 1.349457 8 N 7.144546 4.951837 6.341171 4.780279 2.188015 9 N 9.346244 12.843674 15.778283 9.539594 11.090197 10 C 3.853422 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661501 2.958340 6.378667 2.405043 1.447931 13 C 5.010267 2.369735 4.135110 2.417387 2.906182 14 C 3.915809 4.088313 6.376611 2.815841 5.020146 15 C 1.747397 4.142899 7.830640 3.016975 4.300898 16 C 5.223969 1.350692 3.588875 3.734327 3.462165 17 C 6.250050 3.613555 3.610100 2.744754 3.652470 18 C 2.535535 6.252697 9.966287 4.387395 5.651926 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395901 4.108364 2.353352 4.133426 4.649721 21 C 5.945885 3.797044 6.067248 4.199743 1.341055 22 C 1.710911 6.002583 10.142560 5.127374 5.861574 23 C 7.490146 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631328 11.124447 5.184327 6.609325 25 C 7.062626 5.355859 6.576086 4.014754 2.087749 26 C 4.699993 8.716136 12.426201 6.546953 7.726535 27 C 4.971361 8.063144 11.067913 4.911065 6.703307 28 C 6.074221 9.991926 13.530334 7.470689 8.748313 29 C 6.288588 9.425750 12.288801 6.081317 7.855634 30 C 6.761533 10.315665 13.472687 7.274633 8.810176 31 C 8.186048 11.705964 14.731987 8.500259 10.048546 32 H 2.768402 2.334403 6.068548 3.302691 4.099463 33 H 3.267960 3.890441 7.435181 2.589534 2.072515 34 H 3.397273 2.305131 6.347017 3.353151 2.058671 35 H 4.379799 4.946720 6.931620 2.527983 5.188053 36 H 4.785279 3.898737 5.440781 3.102749 5.164743 37 H 3.825537 4.595558 7.061006 3.845090 5.932527 38 H 5.197533 4.597215 6.382298 0.976513 2.439876 39 H 6.458066 4.490934 4.495786 2.323011 3.850845 40 H 6.934186 2.570190 2.607899 5.836987 5.203043 41 H 8.351359 5.192241 2.596606 4.754069 5.446150 42 H 5.850902 3.421825 6.093929 4.874067 2.130738 43 H 2.446361 6.812725 11.102063 6.171095 6.684076 44 H 7.997358 6.357254 7.067211 4.608914 3.128953 45 H 4.430975 8.685644 12.661437 7.039077 7.961133 46 H 4.901273 7.447963 10.147263 3.990758 6.060035 47 H 6.773856 10.846972 14.522287 8.507018 9.648022 48 H 7.112383 9.906924 12.410778 6.241910 8.171194 6 7 8 9 10 6 N 0.000000 7 N 5.087373 0.000000 8 N 6.958257 2.252903 0.000000 9 N 7.607399 10.698859 12.696993 0.000000 10 C 3.226938 2.969655 4.486858 10.377538 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579289 2.425268 3.605171 10.428695 1.545785 13 C 4.666535 3.410019 4.383515 11.818163 1.533410 14 C 3.019465 5.376204 7.008327 10.088744 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517288 4.294070 4.653277 12.918557 2.574774 17 C 5.492395 3.693143 4.701721 12.209591 2.546597 18 C 1.376308 5.984722 7.752673 6.861463 4.433728 19 C 6.846919 5.213875 5.196277 14.214293 3.864318 20 C 6.827357 4.717727 5.237471 13.562341 3.841697 21 C 6.052023 2.196928 1.323246 12.283140 3.593647 22 C 2.313833 6.462453 7.935155 7.769897 4.806100 23 C 7.389035 5.365671 5.447589 14.484118 4.329446 24 C 2.452421 6.704209 8.605423 5.392099 5.544183 25 C 6.396824 1.322826 1.352472 11.742161 4.116343 26 C 3.741544 7.872255 9.663210 4.830549 6.828219 27 C 2.828035 6.526580 8.607539 4.831675 5.610382 28 C 4.875573 8.735121 10.594059 3.509015 7.928359 29 C 4.212724 7.539504 9.636930 3.509858 6.902663 30 C 5.068657 8.590346 10.586178 2.591064 7.965397 31 C 6.463134 9.723974 11.726107 1.162565 9.283280 32 H 3.327852 4.960026 6.081280 10.933323 2.142473 33 H 2.963560 2.729713 4.163201 9.454143 2.159293 34 H 4.058855 3.300632 3.916767 11.109315 2.193480 35 H 2.788120 5.285241 7.158648 9.303906 2.827150 36 H 4.057266 5.498996 6.957694 11.052904 2.764282 37 H 3.253071 6.381035 7.968075 10.129816 3.498754 38 H 3.782609 1.922948 4.052168 9.714918 1.932041 39 H 5.264605 3.544453 4.943674 11.507197 2.708017 40 H 7.579330 6.049206 5.749359 15.054190 4.727129 41 H 7.569099 5.295112 5.825789 13.971494 4.711786 42 H 6.403044 3.226026 2.152159 12.889687 4.002480 43 H 3.357720 7.319620 8.675939 7.741092 5.824841 44 H 7.100270 2.102367 2.149252 11.905222 4.950401 45 H 4.105076 8.271965 9.904569 5.631900 7.116530 46 H 2.446774 5.797029 7.957796 5.651584 4.833302 47 H 5.842284 9.677954 11.460543 3.491130 8.905618 48 H 4.842183 7.689004 9.846810 3.492782 7.233109 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818040 4.486173 17 C 3.568262 3.636859 1.396242 3.626178 4.914316 18 C 3.671854 4.444992 5.903708 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823827 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894824 2.531136 3.606643 6.109612 5.429634 22 C 3.911152 4.572700 6.187375 4.755306 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937106 5.568927 7.040527 5.325684 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166607 6.699126 8.332871 6.603256 4.727329 27 C 5.217125 5.830231 7.057452 5.365834 4.119315 28 C 7.357800 7.829657 9.436955 7.676788 5.974432 29 C 6.579115 7.097714 8.327174 6.637378 5.504342 30 C 7.539898 8.008572 9.439476 7.696277 6.304057 31 C 8.914087 9.331467 10.738674 9.001606 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147570 2.578108 34 H 2.761835 1.089980 2.830704 4.230452 3.120611 35 H 2.164542 4.181931 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758319 3.870534 2.129939 3.639795 4.941122 40 H 5.146287 5.084519 3.426270 5.612966 6.464294 41 H 5.626458 5.709687 3.426319 5.387838 7.025087 42 H 5.084483 2.870895 3.915531 6.385463 5.613513 43 H 4.945539 5.449202 7.188813 5.796477 3.496613 44 H 6.481074 4.457462 5.009887 7.274361 6.979282 45 H 6.353320 6.867806 8.598589 6.913349 4.857720 46 H 4.563704 5.238440 6.214101 4.601169 3.711197 47 H 8.297509 8.728292 10.419839 8.653585 6.871323 48 H 7.042611 7.535654 8.578737 6.964252 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812396 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286962 6.822393 4.495996 4.968143 22 C 6.654565 7.289048 1.372883 8.007195 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913195 7.792713 1.469597 9.263350 9.160906 25 C 4.872964 4.317711 7.249487 5.538848 5.043198 26 C 9.123295 9.148822 2.509597 10.488295 10.514151 27 C 8.115614 7.575807 2.480454 9.415121 8.945838 28 C 10.319255 10.143256 3.778283 11.676394 11.521162 29 C 9.436349 8.743979 3.759877 10.718605 10.103335 30 C 10.464992 9.967255 4.270428 11.786444 11.340185 31 C 11.810373 11.184782 5.698907 13.117179 12.547714 32 H 2.737015 3.852673 4.305993 3.966693 4.819045 33 H 4.135343 4.487779 3.623224 5.466239 5.743388 34 H 2.891723 4.125677 4.780403 4.168581 5.119714 35 H 4.551924 3.838215 4.086938 5.570421 4.988461 36 H 3.353739 2.998932 5.341285 4.134712 3.840107 37 H 4.532375 4.627628 4.294388 5.493419 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668794 4.780925 7.095500 4.354107 5.341671 43 H 7.573029 8.328270 2.219346 8.915063 9.581338 44 H 5.759226 4.866042 7.954524 6.319973 5.496430 45 H 9.244669 9.539153 2.743431 10.612906 10.879274 46 H 7.354792 6.618034 2.667357 8.608612 7.975710 47 H 11.249563 11.172432 4.654134 12.615842 12.549381 48 H 9.777748 8.828084 4.627650 11.004667 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037194 8.844631 0.000000 24 C 7.818890 2.537354 9.797083 0.000000 25 C 2.088739 7.657306 5.589387 7.946460 0.000000 26 C 8.862927 3.025481 11.097315 1.402698 9.064200 27 C 7.984749 3.773957 9.757056 1.402233 7.758720 28 C 9.902616 4.408293 12.201453 2.424119 9.891007 29 C 9.122110 4.955589 10.990926 2.424830 8.705025 30 C 10.024521 5.215436 12.158401 2.801036 9.731474 31 C 11.252028 6.620273 13.428519 4.229535 10.809462 32 H 4.930824 4.211479 4.838608 5.685552 6.023370 33 H 3.202863 3.816504 6.126076 4.650527 3.870170 34 H 2.644789 4.594468 5.109625 6.045826 4.134127 35 H 6.391991 4.863347 5.725935 4.887789 6.513149 36 H 6.129250 5.779496 4.314441 6.389362 6.559636 37 H 6.991319 4.636319 5.930453 5.351447 7.578925 38 H 3.677035 5.657193 5.118489 5.617441 3.140621 39 H 4.676558 7.271156 3.372597 7.414521 4.264836 40 H 5.005811 8.508709 2.162030 9.979221 6.286147 41 H 5.754873 9.427747 2.144408 9.833104 5.510594 42 H 1.081211 6.934984 5.133602 8.207334 3.148502 43 H 7.603477 1.080668 9.816030 2.946979 8.462056 44 H 3.134424 8.477090 6.176308 8.510978 1.081432 45 H 9.013399 2.728761 11.340489 2.164409 9.441349 46 H 7.380107 4.038005 8.852427 2.146097 7.047929 47 H 10.755452 5.068600 13.191467 3.407418 10.804097 48 H 9.450399 5.897570 11.144768 3.408387 8.807588 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805077 6.137915 8.072448 7.516547 8.388426 33 H 5.725498 4.967037 6.828978 6.204730 7.040134 34 H 7.068882 6.511125 8.290267 7.818796 8.626478 35 H 6.226433 4.672801 7.165459 5.859196 7.012546 36 H 7.684417 6.353327 8.742050 7.592855 8.706701 37 H 6.512778 5.538012 7.608124 6.788502 7.732858 38 H 6.938059 5.278549 7.794403 6.355148 7.544682 39 H 8.800225 7.018379 9.686718 8.094081 9.376972 40 H 11.145377 10.239285 12.382388 11.570193 12.582166 41 H 11.211809 9.487224 12.145805 10.566720 11.856794 42 H 9.183071 8.533759 10.303086 9.727013 10.555387 43 H 2.918081 4.319911 4.253430 5.319748 5.296391 44 H 9.627869 8.173531 10.343154 8.998811 10.058182 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357915 3.258343 0.000000 34 H 9.988512 2.601622 1.779663 0.000000 35 H 8.253805 3.058795 4.256968 4.739254 0.000000 36 H 9.985139 2.498108 4.714014 4.523972 1.776346 37 H 9.041016 2.475312 4.855036 4.871368 1.774353 38 H 8.712707 4.031751 2.592358 3.460473 3.481580 39 H 10.525765 4.311679 4.524647 4.584618 3.532026 40 H 13.939640 4.492692 6.144238 4.648626 6.441869 41 H 13.001249 5.798420 6.596811 6.120342 5.549358 42 H 11.829122 4.890918 3.587057 2.544328 6.824865 43 H 6.630533 5.144575 4.654973 5.374496 5.920463 44 H 11.039522 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837097 5.912173 7.075660 6.696545 46 H 4.596277 5.570188 4.496307 6.015914 3.806994 47 H 2.674027 8.950330 7.709020 9.123480 8.187732 48 H 2.674470 8.045951 6.706739 8.351650 6.071823 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154013 4.697139 2.411792 0.000000 40 H 4.939450 6.139848 6.048508 4.950083 0.000000 41 H 4.509788 6.277785 4.766567 2.499769 4.298833 42 H 6.393122 7.164717 4.507246 5.345634 4.643433 43 H 6.815851 5.598361 6.650633 8.331591 9.348625 44 H 7.243033 8.325245 3.664404 4.647504 7.102015 45 H 7.999417 6.733072 7.454265 9.302709 11.181020 46 H 5.516800 4.916933 4.383164 6.004460 9.485101 47 H 9.730313 8.526126 8.819248 10.742546 13.283886 48 H 7.835095 7.195679 6.452951 8.072291 11.914050 41 42 43 44 45 41 H 0.000000 42 H 6.217966 0.000000 43 H 10.472932 7.598093 0.000000 44 H 5.773457 4.165658 9.284021 0.000000 45 H 11.648910 9.210975 2.254669 10.087500 0.000000 46 H 8.470183 7.992586 4.791082 7.437751 4.296216 47 H 13.195927 11.108635 4.702316 11.263215 2.453245 48 H 10.512156 10.144161 6.341855 8.983267 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625081 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1494213659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2135 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002965 -0.000001928 2 9 0.000000419 -0.000002118 -0.000000419 3 9 -0.000000290 0.000001388 0.000000443 4 8 -0.000000258 0.000001328 0.000000599 5 7 0.000000171 -0.000001223 0.000003112 6 7 0.000000313 -0.000000196 -0.000001368 7 7 -0.000000020 0.000000395 0.000003393 8 7 0.000000348 -0.000001145 0.000004969 9 7 -0.000000385 0.000002180 -0.000000798 10 6 -0.000000017 0.000000067 0.000000175 11 6 0.000000062 -0.000000351 -0.000001529 12 6 0.000000232 -0.000001302 0.000001304 13 6 -0.000000095 0.000000435 0.000000281 14 6 -0.000000129 0.000001010 -0.000002597 15 6 0.000000227 -0.000001013 -0.000001585 16 6 0.000000160 -0.000000704 0.000000112 17 6 -0.000000415 0.000001885 0.000000566 18 6 0.000000237 -0.000001145 -0.000001650 19 6 0.000000103 -0.000000398 0.000000069 20 6 -0.000000434 0.000002245 0.000000660 21 6 0.000000007 -0.000001283 0.000003702 22 6 0.000000640 -0.000002608 -0.000002077 23 6 -0.000000269 0.000001083 0.000000337 24 6 0.000000110 -0.000000473 -0.000001413 25 6 -0.000000623 0.000000479 0.000005325 26 6 0.000000154 -0.000001291 -0.000001804 27 6 -0.000000210 0.000001014 -0.000000842 28 6 0.000000151 -0.000000669 -0.000001389 29 6 -0.000000489 0.000001743 -0.000000911 30 6 -0.000000188 0.000000896 -0.000001076 31 6 -0.000000139 0.000001650 -0.000001003 32 1 0.000000285 -0.000001250 -0.000001827 33 1 0.000000283 -0.000001360 0.000001362 34 1 0.000000409 -0.000002319 0.000000999 35 1 -0.000000307 0.000001921 -0.000002271 36 1 -0.000000229 0.000001479 -0.000002550 37 1 -0.000000022 0.000000660 -0.000003777 38 1 -0.000000362 0.000001489 0.000001769 39 1 -0.000000566 0.000002769 0.000000823 40 1 0.000000251 -0.000001296 -0.000000193 41 1 -0.000000700 0.000003374 0.000000945 42 1 0.000000478 -0.000002815 0.000003511 43 1 0.000000741 -0.000003590 -0.000002144 44 1 -0.000000346 0.000001077 0.000005873 45 1 0.000000574 -0.000002456 -0.000002120 46 1 -0.000000283 0.000001714 -0.000000770 47 1 0.000000340 -0.000001256 -0.000001801 48 1 -0.000000539 0.000002945 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005873 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000050 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.59D-11 DEPred=-3.13D-12 R= 5.08D+00 Trust test= 5.08D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.81972962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 -0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A71 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13424 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72786 -0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 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0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000027 0.000004 NO Predicted change in Energy=-6.232841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749602 -1.702354 2.570450 2 9 0 -3.564992 -1.114197 1.737616 3 9 0 -6.999101 -1.095547 -1.435148 4 8 0 -0.862149 0.280431 -1.255495 5 7 0 -2.126951 2.034438 0.725105 6 7 0 1.548482 -1.023541 0.234871 7 7 0 -1.823598 2.734442 -0.388002 8 7 0 -3.505509 3.733547 0.729377 9 7 0 8.645267 0.941843 -1.674429 10 6 0 -1.552606 -0.212113 -0.136558 11 6 0 -0.885703 -1.564379 0.263620 12 6 0 -1.427512 0.802188 1.023181 13 6 0 -3.028603 -0.454403 -0.474307 14 6 0 -0.803188 -2.516029 -0.931025 15 6 0 0.477801 -1.384752 0.873791 16 6 0 -3.962324 -0.889778 0.466343 17 6 0 -3.505774 -0.248672 -1.770252 18 6 0 2.649115 -0.969162 1.059417 19 6 0 -5.297603 -1.112387 0.175618 20 6 0 -4.837419 -0.458823 -2.113368 21 6 0 -3.131516 2.640523 1.374674 22 6 0 2.401405 -1.305551 2.367197 23 6 0 -5.712470 -0.887601 -1.128198 24 6 0 3.944254 -0.567407 0.492917 25 6 0 -2.680146 3.741458 -0.342020 26 6 0 5.121788 -0.587375 1.254871 27 6 0 4.012623 -0.151180 -0.844370 28 6 0 6.331118 -0.200062 0.703377 29 6 0 5.217133 0.237780 -1.407413 30 6 0 6.385656 0.216254 -0.634576 31 6 0 7.631348 0.616191 -1.208084 32 1 0 -1.529123 -2.009821 1.028724 33 1 0 -0.369369 1.031712 1.173173 34 1 0 -1.842807 0.403417 1.948690 35 1 0 -0.146159 -2.103318 -1.697977 36 1 0 -1.793756 -2.677161 -1.364009 37 1 0 -0.405019 -3.482858 -0.612532 38 1 0 -1.058672 1.234947 -1.317586 39 1 0 -2.798064 0.078678 -2.523530 40 1 0 -5.985814 -1.448939 0.941720 41 1 0 -5.195631 -0.296114 -3.123570 42 1 0 -3.545605 2.261271 2.298640 43 1 0 3.084226 -1.338202 3.204174 44 1 0 -2.700306 4.504360 -1.108225 45 1 0 5.100771 -0.913772 2.289349 46 1 0 3.102772 -0.136694 -1.433771 47 1 0 7.236222 -0.220089 1.300886 48 1 0 5.259502 0.559617 -2.442563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433426 0.000000 3 F 8.743879 4.675455 0.000000 4 O 4.600764 4.267208 6.291881 0.000000 5 N 5.063938 3.606527 6.180722 2.932412 0.000000 6 N 2.560063 5.330486 8.709496 3.119724 4.806284 7 N 5.921060 4.728924 6.523125 2.774725 1.349458 8 N 7.144546 4.951838 6.341174 4.780280 2.188015 9 N 9.346245 12.843667 15.778290 9.539598 11.090185 10 C 3.853423 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090941 6.362330 2.389893 3.834729 12 C 3.661502 2.958339 6.378666 2.405043 1.447931 13 C 5.010265 2.369735 4.135110 2.417387 2.906182 14 C 3.915807 4.088317 6.376617 2.815839 5.020146 15 C 1.747397 4.142894 7.830639 3.016979 4.300896 16 C 5.223963 1.350692 3.588875 3.734327 3.462165 17 C 6.250049 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252689 9.966287 4.387399 5.651919 19 C 6.530848 2.332763 2.343063 4.864286 4.500830 20 C 7.395899 4.108364 2.353352 4.133426 4.649721 21 C 5.945884 3.797045 6.067250 4.199744 1.341055 22 C 1.710911 6.002573 10.142555 5.127379 5.861570 23 C 7.490140 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631319 11.124449 5.184331 6.609315 25 C 7.062630 5.355858 6.576086 4.014755 2.087750 26 C 4.699993 8.716120 12.426198 6.546948 7.726499 27 C 4.971362 8.063145 11.067922 4.911080 6.703324 28 C 6.074221 9.991911 13.530333 7.470685 8.748280 29 C 6.288588 9.425750 12.288811 6.081329 7.855647 30 C 6.761534 10.315657 13.472692 7.274636 8.810165 31 C 8.186049 11.705957 14.731993 8.500263 10.048535 32 H 2.768400 2.334403 6.068544 3.302691 4.099465 33 H 3.267965 3.890441 7.435180 2.589533 2.072515 34 H 3.397270 2.305130 6.347016 3.353151 2.058671 35 H 4.379798 4.946724 6.931629 2.527982 5.188052 36 H 4.785278 3.898745 5.440789 3.102744 5.164744 37 H 3.825535 4.595561 7.061010 3.845089 5.932526 38 H 5.197539 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490935 4.495786 2.323012 3.850846 40 H 6.934177 2.570191 2.607899 5.836987 5.203042 41 H 8.351357 5.192241 2.596606 4.754069 5.446151 42 H 5.850898 3.421827 6.093933 4.874068 2.130738 43 H 2.446361 6.812714 11.102057 6.171102 6.684075 44 H 7.997362 6.357253 7.067211 4.608913 3.128953 45 H 4.430976 8.685622 12.661430 7.039066 7.961079 46 H 4.901273 7.447972 10.147277 3.990786 6.060080 47 H 6.773857 10.846953 14.522283 8.507010 9.647975 48 H 7.112384 9.906929 12.410793 6.241929 8.171224 6 7 8 9 10 6 N 0.000000 7 N 5.087369 0.000000 8 N 6.958250 2.252903 0.000000 9 N 7.607399 10.698852 12.696978 0.000000 10 C 3.226937 2.969654 4.486859 10.377537 0.000000 11 C 2.493710 4.447934 5.928602 10.043733 1.559976 12 C 3.579281 2.425268 3.605171 10.428685 1.545785 13 C 4.666536 3.410018 4.383517 11.818165 1.533410 14 C 3.019468 5.376203 7.008329 10.088748 2.549673 15 C 1.298094 4.884294 6.487265 8.866451 2.553124 16 C 5.517286 4.294069 4.653278 12.918556 2.574774 17 C 5.492398 3.693142 4.701724 12.209598 2.546597 18 C 1.376308 5.984719 7.752664 6.861464 4.433727 19 C 6.846918 5.213873 5.196279 14.214294 3.864318 20 C 6.827361 4.717726 5.237475 13.562350 3.841697 21 C 6.052016 2.196928 1.323246 12.283125 3.593649 22 C 2.313832 6.462454 7.935149 7.769899 4.806100 23 C 7.389037 5.365670 5.447592 14.484124 4.329446 24 C 2.452421 6.704203 8.605410 5.392100 5.544181 25 C 6.396820 1.322826 1.352472 11.742152 4.116343 26 C 3.741545 7.872223 9.663166 4.830549 6.828209 27 C 2.828032 6.526604 8.607560 4.831675 5.610391 28 C 4.875574 8.735091 10.594017 3.509016 7.928350 29 C 4.212722 7.539523 9.636947 3.509858 6.902669 30 C 5.068657 8.590339 10.586164 2.591065 7.965395 31 C 6.463134 9.723967 11.726093 1.162565 9.283279 32 H 3.327852 4.960026 6.081281 10.933323 2.142472 33 H 2.963550 2.729714 4.163201 9.454130 2.159293 34 H 4.058845 3.300633 3.916767 11.109302 2.193480 35 H 2.788123 5.285240 7.158650 9.303909 2.827150 36 H 4.057269 5.498994 6.957696 11.052906 2.764282 37 H 3.253076 6.381034 7.968077 10.129821 3.498754 38 H 3.782610 1.922947 4.052169 9.714920 1.932041 39 H 5.264610 3.544453 4.943677 11.507208 2.708018 40 H 7.579328 6.049204 5.749361 15.054188 4.727129 41 H 7.569104 5.295112 5.825793 13.971507 4.711786 42 H 6.403035 3.226026 2.152160 12.889668 4.002482 43 H 3.357720 7.319624 8.675936 7.741095 5.824842 44 H 7.100267 2.102367 2.149252 11.905214 4.950400 45 H 4.105081 8.271914 9.904501 5.631899 7.116514 46 H 2.446770 5.797084 7.957849 5.651584 4.833321 47 H 5.842286 9.677909 11.460482 3.491130 8.905605 48 H 4.842180 7.689043 9.846850 3.492783 7.233121 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485575 0.000000 16 C 3.156228 3.098079 1.395066 3.818045 4.486170 17 C 3.568261 3.636860 1.396242 3.626180 4.914317 18 C 3.671854 4.444983 5.903707 4.274699 2.218507 19 C 4.435866 4.400178 2.450247 4.836800 5.823824 20 C 4.742191 4.801620 2.440974 4.680283 6.167011 21 C 4.894825 2.531137 3.606645 6.109614 5.429632 22 C 3.911151 4.572695 6.187372 4.755306 2.436552 23 C 5.068813 5.083767 2.796136 5.176071 6.524920 24 C 4.937106 5.568917 7.040527 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166609 6.699097 8.332864 6.603272 4.727330 27 C 5.217123 5.830242 7.057461 5.365823 4.119313 28 C 7.357802 7.829630 9.436949 7.676802 5.974433 29 C 6.579113 7.097721 8.327182 6.637370 5.504341 30 C 7.539898 8.008562 9.439477 7.696280 6.304057 31 C 8.914087 9.331456 10.738675 9.001609 7.714351 32 H 1.094437 2.813850 2.631894 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578106 34 H 2.761835 1.089980 2.830703 4.230453 3.120606 35 H 2.164542 4.181929 3.539035 1.090978 2.742199 36 H 2.170719 4.235408 2.693895 1.093007 3.440646 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745092 39 H 3.758319 3.870535 2.129939 3.639795 4.941124 40 H 5.146287 5.084518 3.426270 5.612973 6.464291 41 H 5.626458 5.709688 3.426319 5.387841 7.025088 42 H 5.084484 2.870895 3.915535 6.385466 5.613509 43 H 4.945539 5.449200 7.188811 5.796476 3.496613 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353325 6.867763 8.598577 6.913376 4.857723 46 H 4.563699 5.238471 6.214118 4.601143 3.711194 47 H 8.297512 8.728256 10.419829 8.653605 6.871324 48 H 7.042608 7.535673 8.578750 6.964234 6.135425 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638460 6.812399 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147097 2.424535 0.000000 21 C 3.738761 4.286966 6.822383 4.495999 4.968147 22 C 6.654559 7.289049 1.372883 8.007188 8.555289 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913191 7.792717 1.469597 9.263348 9.160911 25 C 4.872964 4.317712 7.249482 5.538848 5.043199 26 C 9.123284 9.148821 2.509597 10.488286 10.514151 27 C 8.115619 7.575820 2.480454 9.415126 8.945850 28 C 10.319246 10.143256 3.778283 11.676387 11.521164 29 C 9.436354 8.743991 3.759877 10.718611 10.103347 30 C 10.464990 9.967261 4.270428 11.786443 11.340192 31 C 11.810371 11.184789 5.698908 13.117179 12.547722 32 H 2.737012 3.852670 4.305994 3.966689 4.819041 33 H 4.135342 4.487780 3.623214 5.466239 5.743388 34 H 2.891722 4.125677 4.780392 4.168580 5.119714 35 H 4.551930 3.838222 4.086941 5.570429 4.988469 36 H 3.353746 2.998933 5.341287 4.134721 3.840110 37 H 4.532378 4.627629 4.294393 5.493423 5.571665 38 H 4.015975 2.897299 4.925030 5.070323 4.216759 39 H 3.351530 1.084177 6.603577 3.866747 2.148513 40 H 2.152477 3.866010 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915739 3.400197 1.084112 42 H 3.668797 4.780929 7.095486 4.354111 5.341676 43 H 7.573022 8.328270 2.219347 8.915055 9.581337 44 H 5.759225 4.866042 7.954521 6.319972 5.496430 45 H 9.244653 9.539147 2.743432 10.612893 10.879270 46 H 7.354804 6.618054 2.667356 8.608625 7.975729 47 H 11.249549 11.172429 4.654134 12.615831 12.549379 48 H 9.777758 8.828102 4.627650 11.004678 10.153492 21 22 23 24 25 21 C 0.000000 22 C 6.868029 0.000000 23 C 5.037197 8.844628 0.000000 24 C 7.818876 2.537354 9.797085 0.000000 25 C 2.088739 7.657305 5.589387 7.946453 0.000000 26 C 8.862884 3.025480 11.097311 1.402697 9.064162 27 C 7.984766 3.773958 9.757065 1.402233 7.758746 28 C 9.902576 4.408293 12.201450 2.424119 9.890971 29 C 9.122122 4.955590 10.990936 2.424830 8.705046 30 C 10.024506 5.215437 12.158405 2.801037 9.731465 31 C 11.252013 6.620274 13.428524 4.229536 10.809453 32 H 4.930826 4.211478 4.838604 5.685552 6.023371 33 H 3.202863 3.816501 6.126075 4.650513 3.870171 34 H 2.644789 4.594459 5.109624 6.045813 4.134127 35 H 6.391992 4.863348 5.725944 4.887793 6.513149 36 H 6.129254 5.779497 4.314448 6.389366 6.559635 37 H 6.991321 4.636320 5.930456 5.351453 7.578925 38 H 3.677035 5.657198 5.118488 5.617443 3.140621 39 H 4.676562 7.271160 3.372597 7.414528 4.264838 40 H 5.005813 8.508700 2.162030 9.979217 6.286147 41 H 5.754876 9.427748 2.144408 9.833111 5.510595 42 H 1.081211 6.934973 5.133606 8.207317 3.148501 43 H 7.603471 1.080668 9.816025 2.946980 8.462058 44 H 3.134424 8.477091 6.176307 8.510972 1.081432 45 H 9.013334 2.728760 11.340481 2.164409 9.441289 46 H 7.380152 4.038006 8.852442 2.146097 7.047987 47 H 10.755395 5.068599 13.191461 3.407418 10.804043 48 H 9.450431 5.897572 11.144782 3.408387 8.807633 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411056 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717031 2.451642 2.451808 1.428499 32 H 6.805080 6.137913 8.072451 7.516544 8.388426 33 H 5.725463 4.967048 6.828946 6.204736 7.040120 34 H 7.068851 6.511131 8.290238 7.818799 8.626465 35 H 6.226449 4.672789 7.165473 5.859187 7.012549 36 H 7.684432 6.353317 8.742063 7.592847 8.706704 37 H 6.512804 5.537995 7.608147 6.788488 7.732864 38 H 6.938046 5.278571 7.794391 6.355166 7.544684 39 H 8.800227 7.018395 9.686722 8.094097 9.376981 40 H 11.145366 10.239288 12.382379 11.570197 12.582163 41 H 11.211812 9.487239 12.145809 10.566735 11.856805 42 H 9.183025 8.533771 10.303043 9.727020 10.555368 43 H 2.918079 4.319914 4.253429 5.319751 5.296393 44 H 9.627832 8.173560 10.343118 8.998836 10.058175 45 H 1.084952 3.403793 2.130362 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357901 3.258346 0.000000 34 H 9.988499 2.601625 1.779664 0.000000 35 H 8.253808 3.058795 4.256963 4.739253 0.000000 36 H 9.985142 2.498109 4.714012 4.523974 1.776346 37 H 9.041022 2.475312 4.855034 4.871368 1.774353 38 H 8.712708 4.031751 2.592358 3.460473 3.481579 39 H 10.525775 4.311676 4.524648 4.584618 3.532031 40 H 13.939638 4.492689 6.144237 4.648625 6.441877 41 H 13.001260 5.798415 6.596811 6.120342 5.549366 42 H 11.829103 4.890921 3.587056 2.544328 6.824867 43 H 6.630536 5.144574 4.654974 5.374489 5.920463 44 H 11.039515 6.955054 4.764171 5.186305 7.108648 45 H 4.580027 6.837104 5.912122 7.075614 6.696571 46 H 4.596278 5.570183 4.496342 6.015939 3.806963 47 H 2.674027 8.950334 7.708977 9.123441 8.187752 48 H 2.674470 8.045947 6.706758 8.351664 6.071804 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154009 4.697139 2.411793 0.000000 40 H 4.939460 6.139853 6.048507 4.950083 0.000000 41 H 4.509789 6.277787 4.766567 2.499769 4.298833 42 H 6.393128 7.164720 4.507246 5.345638 4.643436 43 H 6.815850 5.598359 6.650640 8.331595 9.348614 44 H 7.243031 8.325244 3.664403 4.647505 7.102013 45 H 7.999442 6.733116 7.454241 9.302707 11.181005 46 H 5.516777 4.916894 4.383208 6.004484 9.485111 47 H 9.730332 8.526159 8.819228 10.742546 13.283873 48 H 7.835078 7.195652 6.452980 8.072312 11.914058 41 42 43 44 45 41 H 0.000000 42 H 6.217970 0.000000 43 H 10.472933 7.598083 0.000000 44 H 5.773457 4.165658 9.284025 0.000000 45 H 11.648909 9.210907 2.254662 10.087441 0.000000 46 H 8.470203 7.992625 4.791086 7.437814 4.296216 47 H 13.195929 11.108576 4.702314 11.263162 2.453244 48 H 10.512176 10.144187 6.341860 8.983317 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758346 0.0625081 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1495069350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3261 559. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3389 3173. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002940 -0.000002160 2 9 0.000000429 -0.000002134 -0.000000301 3 9 -0.000000284 0.000001387 0.000000438 4 8 -0.000000319 0.000001375 0.000000599 5 7 -0.000000085 -0.000000596 0.000002785 6 7 -0.000000171 -0.000000305 -0.000001489 7 7 -0.000000266 0.000000340 0.000003793 8 7 -0.000000229 -0.000000843 0.000005354 9 7 -0.000000476 0.000002147 -0.000000768 10 6 0.000000005 0.000000086 0.000000303 11 6 0.000000179 -0.000000382 -0.000001420 12 6 0.000000210 -0.000001152 0.000001373 13 6 -0.000000088 0.000000400 0.000000180 14 6 -0.000000117 0.000001011 -0.000002600 15 6 0.000000240 -0.000000950 -0.000001567 16 6 0.000000053 -0.000000687 -0.000000121 17 6 -0.000000370 0.000001885 0.000000664 18 6 0.000000210 -0.000001199 -0.000001604 19 6 0.000000063 -0.000000384 -0.000000022 20 6 -0.000000532 0.000002207 0.000000714 21 6 0.000000460 -0.000002114 0.000003989 22 6 0.000000546 -0.000002657 -0.000001706 23 6 -0.000000136 0.000001090 0.000000435 24 6 0.000000208 -0.000000432 -0.000001477 25 6 0.000000200 0.000000080 0.000004685 26 6 0.000000526 -0.000001289 -0.000001666 27 6 -0.000000145 0.000001155 -0.000001173 28 6 0.000000192 -0.000000584 -0.000001744 29 6 -0.000000139 0.000001780 -0.000000716 30 6 -0.000000159 0.000000912 -0.000001125 31 6 -0.000000425 0.000001561 -0.000000850 32 1 0.000000347 -0.000001241 -0.000001874 33 1 0.000000173 -0.000001386 0.000001368 34 1 0.000000455 -0.000002291 0.000000944 35 1 -0.000000326 0.000001898 -0.000002273 36 1 -0.000000211 0.000001480 -0.000002551 37 1 -0.000000035 0.000000668 -0.000003799 38 1 -0.000000317 0.000001446 0.000001720 39 1 -0.000000565 0.000002769 0.000000833 40 1 0.000000277 -0.000001291 -0.000000202 41 1 -0.000000695 0.000003375 0.000000931 42 1 0.000000433 -0.000002702 0.000003446 43 1 0.000000814 -0.000003589 -0.000002106 44 1 -0.000000432 0.000001236 0.000005818 45 1 0.000000532 -0.000002506 -0.000002079 46 1 -0.000000355 0.000001731 -0.000000762 47 1 0.000000266 -0.000001305 -0.000001801 48 1 -0.000000602 0.000002941 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005818 RMS 0.000001601 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 0.000000062 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= 3.91D-11 DEPred=-6.23D-12 R=-6.27D+00 Trust test=-6.27D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.21477456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30506 0.69494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 0.00000 -0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 0.00000 -0.00000 2.64777 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.541430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749604 -1.702353 2.570455 2 9 0 -3.564994 -1.114190 1.737619 3 9 0 -6.999100 -1.095550 -1.435147 4 8 0 -0.862148 0.280424 -1.255496 5 7 0 -2.126950 2.034439 0.725097 6 7 0 1.548481 -1.023541 0.234875 7 7 0 -1.823595 2.734439 -0.388012 8 7 0 -3.505505 3.733550 0.729362 9 7 0 8.645262 0.941854 -1.674428 10 6 0 -1.552606 -0.212115 -0.136557 11 6 0 -0.885704 -1.564380 0.263626 12 6 0 -1.427511 0.802190 1.023178 13 6 0 -3.028602 -0.454406 -0.474306 14 6 0 -0.803190 -2.516035 -0.931015 15 6 0 0.477801 -1.384752 0.873796 16 6 0 -3.962324 -0.889776 0.466345 17 6 0 -3.505772 -0.248679 -1.770252 18 6 0 2.649115 -0.969162 1.059419 19 6 0 -5.297604 -1.112385 0.175620 20 6 0 -4.837417 -0.458830 -2.113368 21 6 0 -3.131513 2.640529 1.374663 22 6 0 2.401406 -1.305550 2.367200 23 6 0 -5.712470 -0.887603 -1.128197 24 6 0 3.944253 -0.567406 0.492918 25 6 0 -2.680141 3.741456 -0.342035 26 6 0 5.121795 -0.587411 1.254861 27 6 0 4.012614 -0.151142 -0.844358 28 6 0 6.331123 -0.200095 0.703366 29 6 0 5.217123 0.237821 -1.407401 30 6 0 6.385653 0.216260 -0.634574 31 6 0 7.631344 0.616200 -1.208083 32 1 0 -1.529123 -2.009818 1.028732 33 1 0 -0.369368 1.031714 1.173170 34 1 0 -1.842808 0.403423 1.948688 35 1 0 -0.146160 -2.103328 -1.697968 36 1 0 -1.793757 -2.677168 -1.363999 37 1 0 -0.405022 -3.482863 -0.612518 38 1 0 -1.058669 1.234940 -1.317591 39 1 0 -2.798061 0.078668 -2.523531 40 1 0 -5.985815 -1.448933 0.941722 41 1 0 -5.195629 -0.296125 -3.123571 42 1 0 -3.545604 2.261280 2.298631 43 1 0 3.084228 -1.338198 3.204177 44 1 0 -2.700300 4.504355 -1.108242 45 1 0 5.100783 -0.913841 2.289328 46 1 0 3.102758 -0.136630 -1.433750 47 1 0 7.236232 -0.220150 1.300866 48 1 0 5.259486 0.559688 -2.442541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433430 0.000000 3 F 8.743882 4.675455 0.000000 4 O 4.600766 4.267208 6.291881 0.000000 5 N 5.063943 3.606527 6.180723 2.932412 0.000000 6 N 2.560063 5.330486 8.709495 3.119721 4.806282 7 N 5.921064 4.728924 6.523125 2.774725 1.349458 8 N 7.144551 4.951839 6.341175 4.780280 2.188015 9 N 9.346244 12.843665 15.778287 9.539593 11.090176 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661506 2.958340 6.378666 2.405043 1.447931 13 C 5.010267 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088317 6.376616 2.815839 5.020146 15 C 1.747397 4.142896 7.830639 3.016979 4.300896 16 C 5.223966 1.350692 3.588875 3.734327 3.462165 17 C 6.250050 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252690 9.966287 4.387398 5.651919 19 C 6.530851 2.332763 2.343063 4.864286 4.500831 20 C 7.395900 4.108364 2.353352 4.133426 4.649721 21 C 5.945890 3.797046 6.067252 4.199744 1.341055 22 C 1.710911 6.002576 10.142557 5.127380 5.861573 23 C 7.490143 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631320 11.124448 5.184328 6.609312 25 C 7.062634 5.355859 6.576087 4.014755 2.087750 26 C 4.699993 8.716126 12.426199 6.546953 7.726515 27 C 4.971361 8.063139 11.067917 4.911068 6.703297 28 C 6.074221 9.991916 13.530333 7.470688 8.748292 29 C 6.288588 9.425745 12.288806 6.081317 7.855621 30 C 6.761533 10.315656 13.472690 7.274632 8.810158 31 C 8.186048 11.705955 14.731990 8.500258 10.048526 32 H 2.768400 2.334403 6.068545 3.302691 4.099465 33 H 3.267970 3.890441 7.435180 2.589534 2.072515 34 H 3.397276 2.305130 6.347016 3.353151 2.058671 35 H 4.379795 4.946724 6.931629 2.527982 5.188052 36 H 4.785277 3.898745 5.440788 3.102744 5.164744 37 H 3.825532 4.595561 7.061009 3.845089 5.932527 38 H 5.197542 4.597215 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850846 40 H 6.934180 2.570191 2.607899 5.836987 5.203043 41 H 8.351359 5.192241 2.596606 4.754069 5.446151 42 H 5.850904 3.421828 6.093935 4.874069 2.130738 43 H 2.446361 6.812718 11.102059 6.171102 6.684077 44 H 7.997366 6.357254 7.067212 4.608913 3.128953 45 H 4.430976 8.685633 12.661434 7.039076 7.961111 46 H 4.901273 7.447961 10.147269 3.990762 6.060033 47 H 6.773856 10.846960 14.522286 8.507016 9.647998 48 H 7.112383 9.906919 12.410785 6.241912 8.171184 6 7 8 9 10 6 N 0.000000 7 N 5.087366 0.000000 8 N 6.958247 2.252903 0.000000 9 N 7.607399 10.698840 12.696965 0.000000 10 C 3.226935 2.969654 4.486859 10.377533 0.000000 11 C 2.493710 4.447934 5.928603 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428678 1.545785 13 C 4.666534 3.410018 4.383518 11.818161 1.533410 14 C 3.019469 5.376203 7.008329 10.088751 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517286 4.294069 4.653279 12.918553 2.574774 17 C 5.492397 3.693142 4.701725 12.209594 2.546597 18 C 1.376308 5.984718 7.752663 6.861464 4.433727 19 C 6.846918 5.213873 5.196281 14.214291 3.864318 20 C 6.827359 4.717727 5.237476 13.562346 3.841697 21 C 6.052014 2.196928 1.323246 12.283114 3.593649 22 C 2.313832 6.462456 7.935153 7.769898 4.806101 23 C 7.389036 5.365670 5.447594 14.484120 4.329446 24 C 2.452421 6.704200 8.605407 5.392100 5.544180 25 C 6.396817 1.322826 1.352472 11.742138 4.116343 26 C 3.741544 7.872239 9.663185 4.830549 6.828214 27 C 2.828034 6.526574 8.607528 4.831675 5.610380 28 C 4.875573 8.735103 10.594031 3.509016 7.928354 29 C 4.212723 7.539493 9.636914 3.509858 6.902660 30 C 5.068657 8.590330 10.586154 2.591065 7.965392 31 C 6.463134 9.723956 11.726081 1.162565 9.283275 32 H 3.327852 4.960026 6.081282 10.933323 2.142472 33 H 2.963548 2.729714 4.163200 9.454123 2.159293 34 H 4.058845 3.300632 3.916767 11.109297 2.193480 35 H 2.788123 5.285240 7.158650 9.303913 2.827150 36 H 4.057269 5.498993 6.957696 11.052910 2.764281 37 H 3.253078 6.381034 7.968077 10.129828 3.498754 38 H 3.782607 1.922947 4.052169 9.714912 1.932041 39 H 5.264608 3.544453 4.943678 11.507203 2.708017 40 H 7.579328 6.049205 5.749362 15.054186 4.727129 41 H 7.569102 5.295112 5.825795 13.971502 4.711786 42 H 6.403033 3.226026 2.152159 12.889658 4.002482 43 H 3.357720 7.319626 8.675939 7.741093 5.824843 44 H 7.100263 2.102367 2.149252 11.905199 4.950401 45 H 4.105078 8.271947 9.904541 5.631900 7.116524 46 H 2.446773 5.797030 7.957794 5.651584 4.833303 47 H 5.842285 9.677932 11.460510 3.491130 8.905612 48 H 4.842182 7.688996 9.846798 3.492782 7.233107 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485575 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486171 17 C 3.568261 3.636860 1.396242 3.626179 4.914317 18 C 3.671854 4.444984 5.903707 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742191 4.801620 2.440974 4.680282 6.167011 21 C 4.894826 2.531137 3.606646 6.109615 5.429632 22 C 3.911152 4.572698 6.187374 4.755305 2.436552 23 C 5.068814 5.083768 2.796136 5.176070 6.524921 24 C 4.937106 5.568915 7.040526 5.325688 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166608 6.699110 8.332867 6.603263 4.727329 27 C 5.217124 5.830222 7.057452 5.365836 4.119314 28 C 7.357801 7.829640 9.436951 7.676796 5.974432 29 C 6.579115 7.097703 8.327174 6.637381 5.504342 30 C 7.539898 8.008557 9.439475 7.696283 6.304057 31 C 8.914087 9.331451 10.738672 9.001612 7.714351 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578106 34 H 2.761834 1.089980 2.830703 4.230453 3.120607 35 H 2.164542 4.181929 3.539035 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440646 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745091 39 H 3.758319 3.870534 2.129939 3.639795 4.941124 40 H 5.146288 5.084519 3.426270 5.612972 6.464292 41 H 5.626458 5.709688 3.426319 5.387841 7.025088 42 H 5.084485 2.870895 3.915536 6.385467 5.613510 43 H 4.945539 5.449202 7.188812 5.796475 3.496613 44 H 6.481074 4.457462 5.009887 7.274360 6.979283 45 H 6.353321 6.867789 8.598585 6.913359 4.857721 46 H 4.563703 5.238436 6.214104 4.601167 3.711196 47 H 8.297510 8.728272 10.419834 8.653594 6.871323 48 H 7.042610 7.535645 8.578738 6.964253 6.135426 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638461 6.812398 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147096 2.424535 0.000000 21 C 3.738762 4.286967 6.822383 4.496000 4.968148 22 C 6.654561 7.289050 1.372883 8.007190 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913191 7.792715 1.469597 9.263347 9.160909 25 C 4.872965 4.317713 7.249481 5.538849 5.043200 26 C 9.123289 9.148823 2.509597 10.488290 10.514152 27 C 8.115612 7.575812 2.480454 9.415121 8.945843 28 C 10.319249 10.143257 3.778283 11.676390 11.521164 29 C 9.436347 8.743983 3.759877 10.718605 10.103341 30 C 10.464988 9.967257 4.270428 11.786441 11.340189 31 C 11.810369 11.184784 5.698907 13.117177 12.547718 32 H 2.737013 3.852670 4.305993 3.966690 4.819042 33 H 4.135343 4.487780 3.623215 5.466239 5.743388 34 H 2.891722 4.125677 4.780393 4.168580 5.119714 35 H 4.551930 3.838221 4.086940 5.570429 4.988469 36 H 3.353745 2.998932 5.341287 4.134720 3.840109 37 H 4.532377 4.627629 4.294393 5.493422 5.571665 38 H 4.015976 2.897299 4.925029 5.070323 4.216759 39 H 3.351530 1.084177 6.603575 3.866747 2.148513 40 H 2.152477 3.866010 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915738 3.400197 1.084112 42 H 3.668799 4.780930 7.095487 4.354112 5.341677 43 H 7.573025 8.328271 2.219346 8.915058 9.581338 44 H 5.759226 4.866043 7.954520 6.319973 5.496431 45 H 9.244661 9.539152 2.743431 10.612899 10.879273 46 H 7.354793 6.618040 2.667357 8.608615 7.975718 47 H 11.249555 11.172432 4.654134 12.615836 12.549382 48 H 9.777748 8.828090 4.627650 11.004669 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.868032 0.000000 23 C 5.037198 8.844629 0.000000 24 C 7.818874 2.537354 9.797083 0.000000 25 C 2.088739 7.657307 5.589388 7.946449 0.000000 26 C 8.862902 3.025481 11.097314 1.402697 9.064181 27 C 7.984737 3.773957 9.757059 1.402233 7.758713 28 C 9.902589 4.408293 12.201452 2.424119 9.890985 29 C 9.122094 4.955589 10.990930 2.424830 8.705013 30 C 10.024498 5.215436 12.158403 2.801036 9.731455 31 C 11.252003 6.620273 13.428521 4.229535 10.809440 32 H 4.930826 4.211479 4.838605 5.685552 6.023371 33 H 3.202863 3.816504 6.126076 4.650512 3.870170 34 H 2.644789 4.594463 5.109624 6.045813 4.134127 35 H 6.391993 4.863346 5.725944 4.887793 6.513149 36 H 6.129254 5.779496 4.314447 6.389366 6.559635 37 H 6.991321 4.636319 5.930455 5.351455 7.578926 38 H 3.677036 5.657199 5.118488 5.617440 3.140621 39 H 4.676562 7.271160 3.372597 7.414525 4.264838 40 H 5.005814 8.508703 2.162030 9.979217 6.286148 41 H 5.754877 9.427749 2.144408 9.833109 5.510596 42 H 1.081211 6.934977 5.133608 8.207315 3.148501 43 H 7.603474 1.080668 9.816027 2.946979 8.462060 44 H 3.134424 8.477093 6.176308 8.510967 1.081432 45 H 9.013371 2.728761 11.340485 2.164409 9.441327 46 H 7.380103 4.038005 8.852433 2.146097 7.047930 47 H 10.755421 5.068600 13.191465 3.407418 10.804070 48 H 9.450387 5.897571 11.144773 3.408387 8.807579 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411056 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451808 1.428499 32 H 6.805078 6.137915 8.072449 7.516546 8.388426 33 H 5.725479 4.967025 6.828957 6.204715 7.040115 34 H 7.068864 6.511114 8.290248 7.818784 8.626461 35 H 6.226440 4.672802 7.165466 5.859199 7.012551 36 H 7.684424 6.353328 8.742057 7.592858 8.706706 37 H 6.512791 5.538016 7.608138 6.788508 7.732869 38 H 6.938055 5.278550 7.794397 6.355146 7.544677 39 H 8.800228 7.018385 9.686722 8.094088 9.376977 40 H 11.145370 10.239284 12.382382 11.570192 12.582162 41 H 11.211812 9.487232 12.145809 10.566728 11.856801 42 H 9.183043 8.533745 10.303056 9.726995 10.555361 43 H 2.918081 4.319912 4.253429 5.319749 5.296391 44 H 9.627850 8.173525 10.343132 8.998800 10.058164 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357895 3.258345 0.000000 34 H 9.988495 2.601625 1.779664 0.000000 35 H 8.253810 3.058795 4.256964 4.739253 0.000000 36 H 9.985145 2.498109 4.714012 4.523974 1.776346 37 H 9.041028 2.475312 4.855034 4.871368 1.774353 38 H 8.712701 4.031751 2.592359 3.460473 3.481579 39 H 10.525770 4.311676 4.524648 4.584618 3.532030 40 H 13.939636 4.492690 6.144237 4.648625 6.441876 41 H 13.001256 5.798416 6.596812 6.120342 5.549366 42 H 11.829095 4.890922 3.587055 2.544328 6.824868 43 H 6.630534 5.144574 4.654976 5.374493 5.920461 44 H 11.039501 6.955054 4.764170 5.186305 7.108648 45 H 4.580027 6.837099 5.912153 7.075639 6.696553 46 H 4.596278 5.570187 4.496300 6.015909 3.806991 47 H 2.674027 8.950331 7.708997 9.123458 8.187740 48 H 2.674470 8.045951 6.706726 8.351640 6.071824 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154009 4.697138 2.411792 0.000000 40 H 4.939459 6.139852 6.048507 4.950083 0.000000 41 H 4.509788 6.277786 4.766567 2.499769 4.298833 42 H 6.393128 7.164721 4.507247 5.345639 4.643438 43 H 6.815850 5.598358 6.650641 8.331595 9.348617 44 H 7.243031 8.325244 3.664403 4.647505 7.102014 45 H 7.999425 6.733088 7.454259 9.302711 11.181012 46 H 5.516798 4.916932 4.383169 6.004469 9.485102 47 H 9.730322 8.526143 8.819240 10.742549 13.283879 48 H 7.835096 7.195683 6.452950 8.072299 11.914050 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472934 7.598087 0.000000 44 H 5.773458 4.165658 9.284027 0.000000 45 H 11.648912 9.210944 2.254667 10.087479 0.000000 46 H 8.470192 7.992581 4.791083 7.437753 4.296216 47 H 13.195931 11.108601 4.702315 11.263189 2.453244 48 H 10.512166 10.144147 6.341857 8.983259 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1495913766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1630 994. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002926 -0.000002025 2 9 0.000000422 -0.000002120 -0.000000387 3 9 -0.000000317 0.000001385 0.000000427 4 8 -0.000000301 0.000001401 0.000000631 5 7 0.000000071 -0.000000841 0.000002878 6 7 -0.000000001 -0.000000256 -0.000001429 7 7 -0.000000204 0.000000340 0.000003695 8 7 -0.000000020 -0.000000939 0.000005217 9 7 -0.000000390 0.000002173 -0.000000797 10 6 -0.000000059 0.000000092 0.000000222 11 6 0.000000132 -0.000000366 -0.000001484 12 6 0.000000206 -0.000001232 0.000001344 13 6 -0.000000110 0.000000404 0.000000272 14 6 -0.000000129 0.000001027 -0.000002589 15 6 0.000000241 -0.000001002 -0.000001620 16 6 0.000000201 -0.000000669 -0.000000035 17 6 -0.000000366 0.000001883 0.000000652 18 6 0.000000305 -0.000001148 -0.000001600 19 6 0.000000060 -0.000000401 0.000000029 20 6 -0.000000446 0.000002242 0.000000653 21 6 0.000000279 -0.000001790 0.000003844 22 6 0.000000559 -0.000002664 -0.000001895 23 6 -0.000000217 0.000001074 0.000000412 24 6 0.000000147 -0.000000455 -0.000001446 25 6 -0.000000105 0.000000236 0.000004904 26 6 0.000000348 -0.000001287 -0.000001724 27 6 -0.000000164 0.000001083 -0.000001014 28 6 0.000000185 -0.000000589 -0.000001669 29 6 -0.000000221 0.000001761 -0.000000777 30 6 -0.000000102 0.000000924 -0.000001128 31 6 -0.000000463 0.000001551 -0.000000852 32 1 0.000000310 -0.000001250 -0.000001854 33 1 0.000000221 -0.000001379 0.000001363 34 1 0.000000441 -0.000002302 0.000000971 35 1 -0.000000321 0.000001902 -0.000002268 36 1 -0.000000214 0.000001475 -0.000002550 37 1 -0.000000023 0.000000661 -0.000003792 38 1 -0.000000327 0.000001430 0.000001742 39 1 -0.000000584 0.000002766 0.000000824 40 1 0.000000262 -0.000001295 -0.000000192 41 1 -0.000000702 0.000003375 0.000000938 42 1 0.000000451 -0.000002757 0.000003480 43 1 0.000000781 -0.000003587 -0.000002121 44 1 -0.000000405 0.000001181 0.000005844 45 1 0.000000548 -0.000002478 -0.000002097 46 1 -0.000000335 0.000001716 -0.000000768 47 1 0.000000283 -0.000001281 -0.000001796 48 1 -0.000000585 0.000002930 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005844 RMS 0.000001598 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 0.000000020 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -2.27D-12 DEPred=-1.54D-11 R= 1.48D-01 Trust test= 1.48D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.27282168D-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= 1.01657688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 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-3.13732 D102 0.01067 -0.00000 0.00000 0.00000 0.00000 0.01067 D103 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D104 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D105 3.13811 0.00000 0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D108 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.420120D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749604 -1.702348 2.570457 2 9 0 -3.564995 -1.114190 1.737619 3 9 0 -6.999098 -1.095552 -1.435151 4 8 0 -0.862147 0.280425 -1.255494 5 7 0 -2.126952 2.034440 0.725097 6 7 0 1.548481 -1.023540 0.234876 7 7 0 -1.823596 2.734440 -0.388011 8 7 0 -3.505509 3.733549 0.729360 9 7 0 8.645262 0.941850 -1.674430 10 6 0 -1.552606 -0.212114 -0.136556 11 6 0 -0.885703 -1.564378 0.263628 12 6 0 -1.427513 0.802191 1.023179 13 6 0 -3.028602 -0.454406 -0.474306 14 6 0 -0.803189 -2.516035 -0.931012 15 6 0 0.477801 -1.384750 0.873798 16 6 0 -3.962324 -0.889777 0.466344 17 6 0 -3.505771 -0.248679 -1.770253 18 6 0 2.649115 -0.969161 1.059420 19 6 0 -5.297604 -1.112386 0.175618 20 6 0 -4.837415 -0.458832 -2.113369 21 6 0 -3.131517 2.640528 1.374662 22 6 0 2.401407 -1.305547 2.367201 23 6 0 -5.712469 -0.887605 -1.128200 24 6 0 3.944254 -0.567406 0.492918 25 6 0 -2.680144 3.741456 -0.342036 26 6 0 5.121797 -0.587417 1.254858 27 6 0 4.012613 -0.151137 -0.844356 28 6 0 6.331125 -0.200102 0.703363 29 6 0 5.217122 0.237826 -1.407400 30 6 0 6.385653 0.216258 -0.634576 31 6 0 7.631344 0.616197 -1.208085 32 1 0 -1.529123 -2.009817 1.028735 33 1 0 -0.369370 1.031716 1.173172 34 1 0 -1.842810 0.403424 1.948689 35 1 0 -0.146160 -2.103327 -1.697966 36 1 0 -1.793757 -2.677168 -1.363996 37 1 0 -0.405021 -3.482862 -0.612515 38 1 0 -1.058669 1.234941 -1.317589 39 1 0 -2.798059 0.078668 -2.523531 40 1 0 -5.985816 -1.448935 0.941720 41 1 0 -5.195626 -0.296126 -3.123573 42 1 0 -3.545608 2.261280 2.298629 43 1 0 3.084229 -1.338193 3.204178 44 1 0 -2.700302 4.504355 -1.108243 45 1 0 5.100786 -0.913852 2.289324 46 1 0 3.102756 -0.136619 -1.433747 47 1 0 7.236236 -0.220163 1.300861 48 1 0 5.259484 0.559697 -2.442539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.743883 4.675455 0.000000 4 O 4.600764 4.267208 6.291881 0.000000 5 N 5.063942 3.606527 6.180723 2.932412 0.000000 6 N 2.560063 5.330487 8.709494 3.119720 4.806284 7 N 5.921063 4.728924 6.523125 2.774725 1.349457 8 N 7.144551 4.951838 6.341175 4.780280 2.188015 9 N 9.346244 12.843667 15.778285 9.539592 11.090179 10 C 3.853425 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661506 2.958340 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088316 6.376615 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016978 4.300896 16 C 5.223967 1.350692 3.588875 3.734327 3.462165 17 C 6.250050 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252692 9.966287 4.387397 5.651920 19 C 6.530852 2.332763 2.343063 4.864286 4.500831 20 C 7.395901 4.108364 2.353352 4.133426 4.649721 21 C 5.945890 3.797045 6.067251 4.199744 1.341055 22 C 1.710911 6.002578 10.142558 5.127379 5.861574 23 C 7.490144 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631322 11.124448 5.184327 6.609315 25 C 7.062633 5.355859 6.576087 4.014755 2.087750 26 C 4.699993 8.716129 12.426200 6.546954 7.726521 27 C 4.971361 8.063139 11.067915 4.911066 6.703297 28 C 6.074221 9.991919 13.530334 7.470689 8.748298 29 C 6.288588 9.425745 12.288804 6.081316 7.855621 30 C 6.761533 10.315658 13.472689 7.274632 8.810161 31 C 8.186048 11.705957 14.731989 8.500258 10.048530 32 H 2.768400 2.334404 6.068546 3.302691 4.099464 33 H 3.267968 3.890441 7.435181 2.589534 2.072515 34 H 3.397276 2.305131 6.347016 3.353151 2.058671 35 H 4.379796 4.946723 6.931626 2.527982 5.188053 36 H 4.785277 3.898743 5.440786 3.102745 5.164744 37 H 3.825532 4.595560 7.061008 3.845089 5.932527 38 H 5.197540 4.597215 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850846 40 H 6.934182 2.570191 2.607899 5.836987 5.203043 41 H 8.351359 5.192241 2.596606 4.754069 5.446151 42 H 5.850905 3.421828 6.093934 4.874068 2.130738 43 H 2.446361 6.812720 11.102060 6.171101 6.684078 44 H 7.997365 6.357254 7.067212 4.608914 3.128953 45 H 4.430976 8.685637 12.661435 7.039077 7.961120 46 H 4.901273 7.447960 10.147267 3.990759 6.060029 47 H 6.773856 10.846964 14.522286 8.507017 9.648006 48 H 7.112383 9.906919 12.410783 6.241910 8.171182 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958249 2.252903 0.000000 9 N 7.607399 10.698843 12.696969 0.000000 10 C 3.226935 2.969654 4.486859 10.377534 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579282 2.425268 3.605171 10.428681 1.545785 13 C 4.666534 3.410018 4.383517 11.818161 1.533410 14 C 3.019468 5.376203 7.008328 10.088750 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517286 4.294069 4.653279 12.918553 2.574774 17 C 5.492396 3.693143 4.701724 12.209592 2.546597 18 C 1.376308 5.984719 7.752665 6.861463 4.433727 19 C 6.846918 5.213874 5.196280 14.214291 3.864318 20 C 6.827358 4.717727 5.237475 13.562344 3.841697 21 C 6.052015 2.196928 1.323246 12.283118 3.593649 22 C 2.313832 6.462456 7.935154 7.769897 4.806101 23 C 7.389035 5.365670 5.447593 14.484119 4.329446 24 C 2.452421 6.704201 8.605410 5.392099 5.544180 25 C 6.396818 1.322826 1.352472 11.742141 4.116343 26 C 3.741544 7.872245 9.663193 4.830549 6.828216 27 C 2.828034 6.526572 8.607527 4.831675 5.610380 28 C 4.875573 8.735108 10.594039 3.509015 7.928355 29 C 4.212724 7.539493 9.636914 3.509858 6.902659 30 C 5.068657 8.590332 10.586158 2.591064 7.965393 31 C 6.463134 9.723959 11.726085 1.162565 9.283276 32 H 3.327852 4.960026 6.081281 10.933323 2.142472 33 H 2.963550 2.729713 4.163200 9.454127 2.159293 34 H 4.058847 3.300632 3.916767 11.109300 2.193480 35 H 2.788123 5.285240 7.158650 9.303912 2.827150 36 H 4.057269 5.498994 6.957696 11.052908 2.764282 37 H 3.253076 6.381034 7.968077 10.129826 3.498754 38 H 3.782607 1.922947 4.052169 9.714912 1.932041 39 H 5.264607 3.544453 4.943677 11.507201 2.708017 40 H 7.579328 6.049205 5.749362 15.054187 4.727129 41 H 7.569101 5.295112 5.825794 13.971499 4.711786 42 H 6.403035 3.226026 2.152159 12.889663 4.002482 43 H 3.357720 7.319625 8.675940 7.741093 5.824843 44 H 7.100264 2.102367 2.149252 11.905202 4.950401 45 H 4.105077 8.271954 9.904552 5.631899 7.116527 46 H 2.446774 5.797024 7.957789 5.651584 4.833301 47 H 5.842285 9.677940 11.460520 3.491130 8.905614 48 H 4.842183 7.688993 9.846796 3.492782 7.233106 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486171 17 C 3.568261 3.636860 1.396242 3.626179 4.914317 18 C 3.671854 4.444986 5.903707 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742191 4.801620 2.440974 4.680281 6.167011 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572699 6.187374 4.755305 2.436552 23 C 5.068814 5.083768 2.796136 5.176069 6.524921 24 C 4.937106 5.568918 7.040526 5.325687 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166607 6.699115 8.332869 6.603260 4.727329 27 C 5.217125 5.830222 7.057452 5.365837 4.119315 28 C 7.357800 7.829644 9.436952 7.676794 5.974432 29 C 6.579115 7.097703 8.327173 6.637382 5.504342 30 C 7.539898 8.008560 9.439475 7.696282 6.304057 31 C 8.914087 9.331453 10.738672 9.001611 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761835 1.089980 2.830703 4.230453 3.120608 35 H 2.164542 4.181930 3.539033 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745090 39 H 3.758319 3.870534 2.129939 3.639794 4.941123 40 H 5.146288 5.084519 3.426270 5.612971 6.464292 41 H 5.626458 5.709688 3.426319 5.387840 7.025087 42 H 5.084484 2.870895 3.915535 6.385466 5.613510 43 H 4.945539 5.449203 7.188813 5.796475 3.496613 44 H 6.481074 4.457462 5.009887 7.274360 6.979283 45 H 6.353321 6.867795 8.598587 6.913355 4.857720 46 H 4.563703 5.238433 6.214102 4.601170 3.711197 47 H 8.297509 8.728278 10.419836 8.653591 6.871323 48 H 7.042611 7.535644 8.578736 6.964255 6.135426 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812397 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738762 4.286966 6.822385 4.495999 4.968147 22 C 6.654562 7.289049 1.372883 8.007191 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913192 7.792714 1.469597 9.263348 9.160908 25 C 4.872964 4.317713 7.249482 5.538849 5.043199 26 C 9.123291 9.148823 2.509597 10.488291 10.514152 27 C 8.115612 7.575810 2.480454 9.415120 8.945841 28 C 10.319251 10.143256 3.778283 11.676391 11.521164 29 C 9.436347 8.743981 3.759877 10.718604 10.103338 30 C 10.464988 9.967256 4.270428 11.786442 11.340187 31 C 11.810369 11.184783 5.698907 13.117177 12.547716 32 H 2.737014 3.852671 4.305993 3.966691 4.819043 33 H 4.135343 4.487780 3.623217 5.466239 5.743388 34 H 2.891722 4.125677 4.780395 4.168581 5.119714 35 H 4.551929 3.838219 4.086939 5.570427 4.988467 36 H 3.353744 2.998932 5.341286 4.134718 3.840109 37 H 4.532377 4.627628 4.294392 5.493421 5.571664 38 H 4.015976 2.897299 4.925028 5.070324 4.216759 39 H 3.351530 1.084177 6.603574 3.866747 2.148513 40 H 2.152477 3.866010 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915737 3.400197 1.084112 42 H 3.668798 4.780929 7.095490 4.354112 5.341676 43 H 7.573026 8.328271 2.219347 8.915059 9.581338 44 H 5.759226 4.866043 7.954521 6.319973 5.496431 45 H 9.244664 9.539153 2.743431 10.612902 10.879274 46 H 7.354791 6.618037 2.667357 8.608613 7.975715 47 H 11.249558 11.172433 4.654134 12.615838 12.549381 48 H 9.777747 8.828088 4.627650 11.004668 10.153479 21 22 23 24 25 21 C 0.000000 22 C 6.868034 0.000000 23 C 5.037197 8.844630 0.000000 24 C 7.818877 2.537354 9.797083 0.000000 25 C 2.088739 7.657307 5.589388 7.946451 0.000000 26 C 8.862910 3.025481 11.097314 1.402697 9.064187 27 C 7.984737 3.773957 9.757058 1.402233 7.758711 28 C 9.902596 4.408293 12.201452 2.424119 9.890991 29 C 9.122095 4.955589 10.990928 2.424830 8.705012 30 C 10.024502 5.215436 12.158402 2.801036 9.731458 31 C 11.252008 6.620273 13.428520 4.229535 10.809444 32 H 4.930826 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816505 6.126076 4.650515 3.870170 34 H 2.644789 4.594465 5.109625 6.045816 4.134127 35 H 6.391992 4.863346 5.725941 4.887792 6.513149 36 H 6.129253 5.779496 4.314445 6.389365 6.559636 37 H 6.991321 4.636318 5.930455 5.351453 7.578925 38 H 3.677036 5.657198 5.118488 5.617440 3.140621 39 H 4.676562 7.271159 3.372597 7.414524 4.264838 40 H 5.005814 8.508705 2.162030 9.979218 6.286148 41 H 5.754877 9.427748 2.144408 9.833107 5.510596 42 H 1.081211 6.934979 5.133607 8.207319 3.148501 43 H 7.603476 1.080668 9.816028 2.946979 8.462060 44 H 3.134424 8.477093 6.176308 8.510969 1.081432 45 H 9.013381 2.728761 11.340487 2.164409 9.441336 46 H 7.380099 4.038005 8.852431 2.146097 7.047924 47 H 10.755430 5.068600 13.191465 3.407418 10.804078 48 H 9.450385 5.897571 11.144771 3.408387 8.807576 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805078 6.137915 8.072449 7.516547 8.388426 33 H 5.725485 4.967025 6.828963 6.204717 7.040118 34 H 7.068869 6.511115 8.290253 7.818785 8.626465 35 H 6.226437 4.672804 7.165464 5.859200 7.012550 36 H 7.684421 6.353329 8.742055 7.592858 8.706705 37 H 6.512787 5.538017 7.608134 6.788509 7.732867 38 H 6.938057 5.278547 7.794399 6.355144 7.544677 39 H 8.800228 7.018383 9.686721 8.094085 9.376975 40 H 11.145372 10.239283 12.382383 11.570192 12.582163 41 H 11.211812 9.487229 12.145808 10.566725 11.856799 42 H 9.183051 8.533746 10.303064 9.726996 10.555366 43 H 2.918081 4.319911 4.253430 5.319748 5.296391 44 H 9.627856 8.173522 10.343138 8.998798 10.058167 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357899 3.258345 0.000000 34 H 9.988498 2.601624 1.779663 0.000000 35 H 8.253809 3.058795 4.256965 4.739253 0.000000 36 H 9.985143 2.498109 4.714013 4.523973 1.776346 37 H 9.041026 2.475312 4.855034 4.871368 1.774353 38 H 8.712701 4.031751 2.592359 3.460473 3.481579 39 H 10.525768 4.311677 4.524648 4.584618 3.532029 40 H 13.939637 4.492691 6.144238 4.648625 6.441874 41 H 13.001254 5.798417 6.596811 6.120342 5.549364 42 H 11.829100 4.890921 3.587056 2.544328 6.824867 43 H 6.630533 5.144574 4.654976 5.374494 5.920462 44 H 11.039504 6.955054 4.764170 5.186305 7.108648 45 H 4.580027 6.837099 5.912161 7.075646 6.696550 46 H 4.596277 5.570187 4.496297 6.015907 3.806995 47 H 2.674027 8.950331 7.709004 9.123464 8.187737 48 H 2.674470 8.045951 6.706725 8.351640 6.071826 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154010 4.697138 2.411792 0.000000 40 H 4.939457 6.139851 6.048507 4.950083 0.000000 41 H 4.509788 6.277786 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345638 4.643437 43 H 6.815850 5.598359 6.650639 8.331594 9.348619 44 H 7.243032 8.325245 3.664403 4.647505 7.102014 45 H 7.999422 6.733082 7.454262 9.302711 11.181015 46 H 5.516801 4.916936 4.383164 6.004465 9.485101 47 H 9.730319 8.526137 8.819243 10.742548 13.283881 48 H 7.835098 7.195685 6.452947 8.072296 11.914049 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598089 0.000000 44 H 5.773458 4.165658 9.284026 0.000000 45 H 11.648912 9.210954 2.254668 10.087488 0.000000 46 H 8.470189 7.992577 4.791083 7.437747 4.296216 47 H 13.195930 11.108611 4.702315 11.263198 2.453244 48 H 10.512163 10.144146 6.341856 8.983255 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1495643841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002950 -0.000001964 2 9 0.000000421 -0.000002120 -0.000000401 3 9 -0.000000325 0.000001386 0.000000431 4 8 -0.000000277 0.000001387 0.000000616 5 7 0.000000104 -0.000000995 0.000002980 6 7 0.000000190 -0.000000218 -0.000001396 7 7 -0.000000125 0.000000332 0.000003577 8 7 0.000000127 -0.000001035 0.000005140 9 7 -0.000000434 0.000002167 -0.000000773 10 6 -0.000000081 0.000000070 0.000000197 11 6 0.000000074 -0.000000344 -0.000001509 12 6 0.000000216 -0.000001269 0.000001325 13 6 -0.000000139 0.000000417 0.000000256 14 6 -0.000000137 0.000001015 -0.000002592 15 6 0.000000243 -0.000001020 -0.000001599 16 6 0.000000234 -0.000000665 -0.000000008 17 6 -0.000000345 0.000001876 0.000000673 18 6 0.000000304 -0.000001133 -0.000001621 19 6 0.000000084 -0.000000405 0.000000080 20 6 -0.000000417 0.000002254 0.000000633 21 6 0.000000189 -0.000001577 0.000003765 22 6 0.000000598 -0.000002636 -0.000002014 23 6 -0.000000259 0.000001073 0.000000377 24 6 0.000000128 -0.000000470 -0.000001423 25 6 -0.000000326 0.000000364 0.000005066 26 6 0.000000177 -0.000001299 -0.000001766 27 6 -0.000000231 0.000001024 -0.000000883 28 6 0.000000135 -0.000000675 -0.000001391 29 6 -0.000000486 0.000001746 -0.000000902 30 6 -0.000000204 0.000000891 -0.000001074 31 6 -0.000000028 0.000001685 -0.000001054 32 1 0.000000301 -0.000001251 -0.000001845 33 1 0.000000252 -0.000001371 0.000001363 34 1 0.000000432 -0.000002307 0.000000979 35 1 -0.000000312 0.000001913 -0.000002268 36 1 -0.000000215 0.000001477 -0.000002548 37 1 -0.000000021 0.000000659 -0.000003784 38 1 -0.000000341 0.000001447 0.000001757 39 1 -0.000000589 0.000002763 0.000000821 40 1 0.000000251 -0.000001296 -0.000000191 41 1 -0.000000710 0.000003375 0.000000935 42 1 0.000000464 -0.000002772 0.000003485 43 1 0.000000756 -0.000003586 -0.000002141 44 1 -0.000000384 0.000001136 0.000005860 45 1 0.000000566 -0.000002459 -0.000002121 46 1 -0.000000296 0.000001713 -0.000000766 47 1 0.000000346 -0.000001262 -0.000001790 48 1 -0.000000549 0.000002947 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000033 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 Trust test= 0.00D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-9.08904264D-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= 1.01657688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96923 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 -0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10129 -0.00000 0.00000 0.00000 0.00000 2.10129 A71 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13424 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72786 -0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 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D85 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13673 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D87 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D88 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D89 -3.05763 -0.00000 0.00000 -0.00003 -0.00003 -3.05766 D90 0.08444 -0.00000 0.00000 -0.00003 -0.00003 0.08441 D91 0.08749 -0.00000 0.00000 -0.00004 -0.00004 0.08746 D92 -3.05362 -0.00000 0.00000 -0.00003 -0.00003 -3.05366 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D95 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D101 -3.13732 0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01067 0.00000 0.00000 -0.00000 -0.00000 0.01067 D103 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D105 3.13811 -0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00522 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.431252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749601 -1.702369 2.570446 2 9 0 -3.564989 -1.114190 1.737620 3 9 0 -6.999105 -1.095541 -1.435136 4 8 0 -0.862150 0.280422 -1.255502 5 7 0 -2.126943 2.034437 0.725097 6 7 0 1.548480 -1.023543 0.234871 7 7 0 -1.823592 2.734437 -0.388013 8 7 0 -3.505494 3.733552 0.729370 9 7 0 8.645261 0.941865 -1.674418 10 6 0 -1.552606 -0.212117 -0.136562 11 6 0 -0.885705 -1.564383 0.263618 12 6 0 -1.427506 0.802187 1.023174 13 6 0 -3.028604 -0.454405 -0.474307 14 6 0 -0.803192 -2.516036 -0.931025 15 6 0 0.477800 -1.384759 0.873789 16 6 0 -3.962323 -0.889774 0.466347 17 6 0 -3.505777 -0.248677 -1.770251 18 6 0 2.649113 -0.969168 1.059416 19 6 0 -5.297604 -1.112380 0.175626 20 6 0 -4.837423 -0.458825 -2.113363 21 6 0 -3.131502 2.640529 1.374669 22 6 0 2.401404 -1.305564 2.367195 23 6 0 -5.712474 -0.887597 -1.128190 24 6 0 3.944251 -0.567407 0.492919 25 6 0 -2.680136 3.741456 -0.342031 26 6 0 5.121787 -0.587383 1.254871 27 6 0 4.012618 -0.151167 -0.844365 28 6 0 6.331116 -0.200065 0.703379 29 6 0 5.217127 0.237799 -1.407405 30 6 0 6.385652 0.216265 -0.634569 31 6 0 7.631343 0.616208 -1.208076 32 1 0 -1.529125 -2.009823 1.028723 33 1 0 -0.369362 1.031708 1.173162 34 1 0 -1.842800 0.403419 1.948685 35 1 0 -0.146161 -2.103327 -1.697977 36 1 0 -1.793759 -2.677166 -1.364010 37 1 0 -0.405026 -3.482865 -0.612531 38 1 0 -1.058671 1.234939 -1.317596 39 1 0 -2.798068 0.078669 -2.523532 40 1 0 -5.985814 -1.448928 0.941730 41 1 0 -5.195638 -0.296119 -3.123565 42 1 0 -3.545588 2.261281 2.298638 43 1 0 3.084225 -1.338218 3.204172 44 1 0 -2.700297 4.504356 -1.108238 45 1 0 5.100771 -0.913791 2.289345 46 1 0 3.102767 -0.136676 -1.433764 47 1 0 7.236220 -0.220097 1.300887 48 1 0 5.259495 0.559646 -2.442552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433424 0.000000 3 F 8.743877 4.675455 0.000000 4 O 4.600770 4.267207 6.291881 0.000000 5 N 5.063945 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330482 8.709496 3.119723 4.806277 7 N 5.921069 4.728922 6.523123 2.774725 1.349458 8 N 7.144553 4.951838 6.341178 4.780281 2.188015 9 N 9.346244 12.843659 15.778292 9.539595 11.090165 10 C 3.853427 2.894128 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661508 2.958339 6.378666 2.405043 1.447931 13 C 5.010266 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088320 6.376620 2.815837 5.020146 15 C 1.747397 4.142892 7.830638 3.016981 4.300895 16 C 5.223962 1.350692 3.588875 3.734327 3.462165 17 C 6.250050 3.613554 3.610101 2.744754 3.652472 18 C 2.535535 6.252684 9.966287 4.387401 5.651913 19 C 6.530846 2.332763 2.343063 4.864286 4.500830 20 C 7.395898 4.108364 2.353353 4.133426 4.649722 21 C 5.945890 3.797046 6.067255 4.199745 1.341055 22 C 1.710911 6.002569 10.142554 5.127384 5.861571 23 C 7.490139 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631314 11.124450 5.184331 6.609304 25 C 7.062638 5.355857 6.576087 4.014755 2.087750 26 C 4.699993 8.716115 12.426198 6.546951 7.726493 27 C 4.971362 8.063138 11.067923 4.911076 6.703304 28 C 6.074221 9.991905 13.530333 7.470686 8.748270 29 C 6.288588 9.425743 12.288812 6.081324 7.855625 30 C 6.761534 10.315650 13.472693 7.274634 8.810148 31 C 8.186049 11.705949 14.731994 8.500260 10.048516 32 H 2.768399 2.334403 6.068542 3.302690 4.099466 33 H 3.267975 3.890440 7.435180 2.589533 2.072515 34 H 3.397275 2.305130 6.347016 3.353151 2.058671 35 H 4.379794 4.946727 6.931635 2.527981 5.188052 36 H 4.785275 3.898751 5.440793 3.102740 5.164744 37 H 3.825529 4.595563 7.061012 3.845088 5.932527 38 H 5.197547 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850847 40 H 6.934174 2.570191 2.607899 5.836987 5.203042 41 H 8.351357 5.192241 2.596606 4.754069 5.446152 42 H 5.850902 3.421830 6.093940 4.874070 2.130738 43 H 2.446361 6.812710 11.102055 6.171107 6.684077 44 H 7.997371 6.357252 7.067211 4.608914 3.128953 45 H 4.430976 8.685618 12.661430 7.039071 7.961079 46 H 4.901273 7.447965 10.147278 3.990779 6.060056 47 H 6.773857 10.846947 14.522284 8.507012 9.647968 48 H 7.112384 9.906921 12.410794 6.241922 8.171198 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958242 2.252903 0.000000 9 N 7.607399 10.698834 12.696951 0.000000 10 C 3.226934 2.969654 4.486860 10.377532 0.000000 11 C 2.493710 4.447933 5.928603 10.043733 1.559976 12 C 3.579274 2.425268 3.605171 10.428669 1.545785 13 C 4.666534 3.410017 4.383520 11.818162 1.533410 14 C 3.019471 5.376202 7.008330 10.088755 2.549673 15 C 1.298094 4.884294 6.487264 8.866452 2.553124 16 C 5.517284 4.294067 4.653280 12.918551 2.574773 17 C 5.492399 3.693142 4.701728 12.209599 2.546597 18 C 1.376308 5.984716 7.752657 6.861464 4.433726 19 C 6.846917 5.213871 5.196282 14.214292 3.864318 20 C 6.827362 4.717726 5.237479 13.562352 3.841697 21 C 6.052007 2.196928 1.323246 12.283099 3.593650 22 C 2.313832 6.462458 7.935149 7.769899 4.806102 23 C 7.389037 5.365668 5.447596 14.484124 4.329446 24 C 2.452421 6.704196 8.605398 5.392100 5.544178 25 C 6.396814 1.322826 1.352472 11.742129 4.116344 26 C 3.741545 7.872220 9.663157 4.830549 6.828208 27 C 2.828032 6.526586 8.607537 4.831675 5.610385 28 C 4.875574 8.735084 10.594003 3.509016 7.928348 29 C 4.212722 7.539503 9.636920 3.509858 6.902663 30 C 5.068657 8.590324 10.586142 2.591065 7.965391 31 C 6.463134 9.723950 11.726068 1.162565 9.283274 32 H 3.327852 4.960026 6.081283 10.933324 2.142472 33 H 2.963539 2.729714 4.163200 9.454111 2.159293 34 H 4.058837 3.300632 3.916767 11.109286 2.193480 35 H 2.788126 5.285239 7.158652 9.303916 2.827151 36 H 4.057271 5.498991 6.957699 11.052913 2.764281 37 H 3.253081 6.381033 7.968078 10.129834 3.498754 38 H 3.782608 1.922946 4.052170 9.714912 1.932041 39 H 5.264612 3.544453 4.943682 11.507210 2.708018 40 H 7.579326 6.049202 5.749363 15.054185 4.727129 41 H 7.569106 5.295111 5.825799 13.971511 4.711786 42 H 6.403025 3.226026 2.152159 12.889641 4.002484 43 H 3.357720 7.319630 8.675937 7.741095 5.824844 44 H 7.100261 2.102367 2.149252 11.905191 4.950401 45 H 4.105080 8.271918 9.904500 5.631899 7.116515 46 H 2.446770 5.797059 7.957821 5.651585 4.833313 47 H 5.842286 9.677906 11.460471 3.491130 8.905604 48 H 4.842181 7.689016 9.846817 3.492783 7.233113 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901187 3.067796 0.000000 15 C 1.504566 2.904348 3.870114 2.485575 0.000000 16 C 3.156228 3.098078 1.395066 3.818048 4.486169 17 C 3.568261 3.636860 1.396242 3.626181 4.914318 18 C 3.671854 4.444978 5.903707 4.274700 2.218507 19 C 4.435866 4.400178 2.450247 4.836804 5.823823 20 C 4.742191 4.801620 2.440974 4.680285 6.167011 21 C 4.894826 2.531137 3.606649 6.109616 5.429630 22 C 3.911151 4.572696 6.187373 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176074 6.524920 24 C 4.937106 5.568908 7.040526 5.325691 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166609 6.699091 8.332863 6.603273 4.727330 27 C 5.217123 5.830226 7.057457 5.365831 4.119314 28 C 7.357802 7.829622 9.436947 7.676805 5.974433 29 C 6.579114 7.097704 8.327178 6.637378 5.504341 30 C 7.539899 8.008548 9.439475 7.696286 6.304057 31 C 8.914088 9.331441 10.738673 9.001615 7.714351 32 H 1.094437 2.813851 2.631893 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578104 34 H 2.761834 1.089980 2.830704 4.230453 3.120603 35 H 2.164542 4.181928 3.539038 1.090978 2.742198 36 H 2.170719 4.235408 2.693897 1.093007 3.440646 37 H 2.163160 4.699220 4.009219 1.093038 2.718562 38 H 3.219683 2.408841 2.728672 3.779486 3.745094 39 H 3.758318 3.870535 2.129939 3.639794 4.941126 40 H 5.146288 5.084518 3.426270 5.612977 6.464289 41 H 5.626457 5.709688 3.426319 5.387843 7.025089 42 H 5.084485 2.870895 3.915539 6.385469 5.613506 43 H 4.945538 5.449201 7.188811 5.796474 3.496613 44 H 6.481074 4.457462 5.009887 7.274360 6.979284 45 H 6.353325 6.867763 8.598578 6.913375 4.857723 46 H 4.563700 5.238451 6.214114 4.601153 3.711195 47 H 8.297512 8.728249 10.419828 8.653606 6.871324 48 H 7.042609 7.535652 8.578745 6.964244 6.135425 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638458 6.812400 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147098 2.424535 0.000000 21 C 3.738764 4.286970 6.822375 4.496002 4.968152 22 C 6.654557 7.289050 1.372883 8.007185 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913188 7.792718 1.469597 9.263345 9.160912 25 C 4.872964 4.317714 7.249478 5.538848 5.043200 26 C 9.123282 9.148822 2.509597 10.488284 10.514152 27 C 8.115615 7.575820 2.480454 9.415124 8.945851 28 C 10.319242 10.143257 3.778283 11.676385 11.521165 29 C 9.436349 8.743991 3.759877 10.718608 10.103349 30 C 10.464986 9.967261 4.270428 11.786441 11.340193 31 C 11.810367 11.184789 5.698908 13.117177 12.547724 32 H 2.737011 3.852667 4.305993 3.966688 4.819039 33 H 4.135342 4.487780 3.623208 5.466239 5.743388 34 H 2.891722 4.125677 4.780384 4.168580 5.119714 35 H 4.551934 3.838225 4.086942 5.570434 4.988474 36 H 3.353751 2.998933 5.341289 4.134727 3.840111 37 H 4.532379 4.627629 4.294397 5.493425 5.571666 38 H 4.015975 2.897299 4.925031 5.070323 4.216758 39 H 3.351529 1.084177 6.603579 3.866747 2.148513 40 H 2.152477 3.866010 8.649045 1.083426 3.410674 41 H 3.841999 2.165488 8.915741 3.400197 1.084112 42 H 3.668802 4.780934 7.095477 4.354116 5.341682 43 H 7.573020 8.328272 2.219347 8.915052 9.581337 44 H 5.759225 4.866043 7.954519 6.319971 5.496431 45 H 9.244651 9.539149 2.743432 10.612891 10.879271 46 H 7.354800 6.618052 2.667357 8.608622 7.975729 47 H 11.249547 11.172431 4.654135 12.615829 12.549381 48 H 9.777753 8.828101 4.627650 11.004675 10.153492 21 22 23 24 25 21 C 0.000000 22 C 6.868027 0.000000 23 C 5.037201 8.844627 0.000000 24 C 7.818863 2.537354 9.797084 0.000000 25 C 2.088739 7.657308 5.589388 7.946443 0.000000 26 C 8.862874 3.025480 11.097311 1.402697 9.064157 27 C 7.984743 3.773958 9.757065 1.402233 7.758725 28 C 9.902562 4.408293 12.201450 2.424119 9.890962 29 C 9.122097 4.955590 10.990936 2.424830 8.705022 30 C 10.024485 5.215437 12.158405 2.801037 9.731447 31 C 11.251989 6.620274 13.428524 4.229536 10.809431 32 H 4.930828 4.211478 4.838602 5.685552 6.023372 33 H 3.202862 3.816503 6.126076 4.650501 3.870171 34 H 2.644789 4.594457 5.109624 6.045802 4.134127 35 H 6.391994 4.863346 5.725950 4.887796 6.513149 36 H 6.129257 5.779496 4.314452 6.389369 6.559635 37 H 6.991322 4.636319 5.930458 5.351460 7.578926 38 H 3.677036 5.657203 5.118488 5.617441 3.140622 39 H 4.676566 7.271163 3.372597 7.414530 4.264840 40 H 5.005816 8.508697 2.162030 9.979214 6.286146 41 H 5.754881 9.427749 2.144408 9.833114 5.510598 42 H 1.081211 6.934969 5.133612 8.207301 3.148501 43 H 7.603471 1.080668 9.816024 2.946980 8.462063 44 H 3.134424 8.477095 6.176307 8.510964 1.081432 45 H 9.013331 2.728760 11.340481 2.164409 9.441291 46 H 7.380126 4.038006 8.852442 2.146097 7.047961 47 H 10.755384 5.068599 13.191461 3.407418 10.804037 48 H 9.450400 5.897572 11.144782 3.408387 8.807601 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411056 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717031 2.451642 2.451808 1.428500 32 H 6.805080 6.137913 8.072451 7.516545 8.388427 33 H 5.725456 4.967027 6.828936 6.204715 7.040103 34 H 7.068843 6.511115 8.290228 7.818782 8.626450 35 H 6.226450 4.672797 7.165475 5.859195 7.012554 36 H 7.684433 6.353324 8.742066 7.592854 8.706709 37 H 6.512807 5.538008 7.608153 6.788503 7.732874 38 H 6.938047 5.278562 7.794390 6.355155 7.544678 39 H 8.800230 7.018396 9.686725 8.094098 9.376983 40 H 11.145363 10.239285 12.382375 11.570193 12.582160 41 H 11.211815 9.487241 12.145813 10.566738 11.856808 42 H 9.183013 8.533748 10.303026 9.726995 10.555346 43 H 2.918079 4.319914 4.253429 5.319751 5.296393 44 H 9.627828 8.173540 10.343110 8.998812 10.058158 45 H 1.084952 3.403793 2.130362 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357883 3.258347 0.000000 34 H 9.988483 2.601627 1.779664 0.000000 35 H 8.253814 3.058795 4.256960 4.739252 0.000000 36 H 9.985148 2.498109 4.714011 4.523976 1.776346 37 H 9.041034 2.475311 4.855033 4.871368 1.774353 38 H 8.712701 4.031751 2.592359 3.460473 3.481578 39 H 10.525777 4.311674 4.524649 4.584618 3.532033 40 H 13.939634 4.492688 6.144237 4.648625 6.441882 41 H 13.001264 5.798413 6.596812 6.120343 5.549371 42 H 11.829078 4.890924 3.587054 2.544328 6.824870 43 H 6.630535 5.144573 4.654977 5.374488 5.920461 44 H 11.039494 6.955054 4.764171 5.186305 7.108648 45 H 4.580027 6.837103 5.912122 7.075611 6.696569 46 H 4.596278 5.570184 4.496317 6.015920 3.806975 47 H 2.674027 8.950334 7.708970 9.123433 8.187753 48 H 2.674470 8.045948 6.706733 8.351644 6.071815 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980838 4.814773 0.000000 39 H 3.154006 4.697138 2.411793 0.000000 40 H 4.939466 6.139856 6.048506 4.950083 0.000000 41 H 4.509789 6.277787 4.766566 2.499769 4.298834 42 H 6.393133 7.164722 4.507248 5.345643 4.643441 43 H 6.815849 5.598357 6.650647 8.331598 9.348610 44 H 7.243030 8.325244 3.664404 4.647507 7.102012 45 H 7.999440 6.733114 7.454246 9.302710 11.181002 46 H 5.516786 4.916911 4.383194 6.004483 9.485108 47 H 9.730333 8.526163 8.819229 10.742550 13.283870 48 H 7.835088 7.195670 6.452966 8.072312 11.914055 41 42 43 44 45 41 H 0.000000 42 H 6.217977 0.000000 43 H 10.472934 7.598079 0.000000 44 H 5.773459 4.165658 9.284031 0.000000 45 H 11.648912 9.210901 2.254663 10.087445 0.000000 46 H 8.470205 7.992599 4.791085 7.437788 4.296216 47 H 13.195933 11.108561 4.702314 11.263157 2.453244 48 H 10.512179 10.144157 6.341860 8.983285 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625082 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496856251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2135 1086. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3246 562. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002933 -0.000002114 2 9 0.000000454 -0.000002142 -0.000000250 3 9 -0.000000210 0.000001398 0.000000451 4 8 -0.000000293 0.000001367 0.000000577 5 7 0.000000044 -0.000000729 0.000002768 6 7 -0.000000130 -0.000000305 -0.000001458 7 7 -0.000000278 0.000000411 0.000003753 8 7 -0.000000139 -0.000000833 0.000005228 9 7 -0.000000433 0.000002158 -0.000000788 10 6 0.000000081 0.000000109 0.000000295 11 6 0.000000202 -0.000000395 -0.000001428 12 6 0.000000201 -0.000001174 0.000001357 13 6 0.000000009 0.000000424 0.000000259 14 6 -0.000000115 0.000001015 -0.000002595 15 6 0.000000273 -0.000000939 -0.000001599 16 6 -0.000000082 -0.000000730 -0.000000058 17 6 -0.000000496 0.000001901 0.000000484 18 6 0.000000198 -0.000001193 -0.000001589 19 6 0.000000025 -0.000000374 -0.000000103 20 6 -0.000000572 0.000002185 0.000000765 21 6 0.000000354 -0.000001993 0.000003962 22 6 0.000000553 -0.000002654 -0.000001770 23 6 -0.000000112 0.000001092 0.000000436 24 6 0.000000146 -0.000000441 -0.000001500 25 6 0.000000100 0.000000109 0.000004783 26 6 0.000000560 -0.000001279 -0.000001669 27 6 -0.000000125 0.000001161 -0.000001181 28 6 0.000000213 -0.000000559 -0.000001814 29 6 -0.000000106 0.000001771 -0.000000670 30 6 -0.000000132 0.000000915 -0.000001126 31 6 -0.000000550 0.000001523 -0.000000794 32 1 0.000000312 -0.000001251 -0.000001861 33 1 0.000000195 -0.000001391 0.000001361 34 1 0.000000434 -0.000002309 0.000000977 35 1 -0.000000320 0.000001907 -0.000002276 36 1 -0.000000236 0.000001475 -0.000002560 37 1 -0.000000034 0.000000670 -0.000003795 38 1 -0.000000339 0.000001448 0.000001747 39 1 -0.000000540 0.000002779 0.000000828 40 1 0.000000300 -0.000001287 -0.000000204 41 1 -0.000000676 0.000003375 0.000000954 42 1 0.000000417 -0.000002733 0.000003493 43 1 0.000000811 -0.000003588 -0.000002110 44 1 -0.000000425 0.000001189 0.000005860 45 1 0.000000526 -0.000002506 -0.000002065 46 1 -0.000000350 0.000001726 -0.000000752 47 1 0.000000245 -0.000001304 -0.000001805 48 1 -0.000000607 0.000002932 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000059 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 1.86D-11 DEPred=-3.43D-12 R=-5.43D+00 Trust test=-5.43D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.58011210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 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 0.000352 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.194760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702347 2.570466 2 9 0 -3.564998 -1.114178 1.737625 3 9 0 -6.999098 -1.095557 -1.435149 4 8 0 -0.862145 0.280411 -1.255496 5 7 0 -2.126948 2.034443 0.725082 6 7 0 1.548479 -1.023541 0.234882 7 7 0 -1.823589 2.734434 -0.388031 8 7 0 -3.505501 3.733556 0.729333 9 7 0 8.645253 0.941873 -1.674428 10 6 0 -1.552605 -0.212119 -0.136554 11 6 0 -0.885705 -1.564381 0.263640 12 6 0 -1.427511 0.802195 1.023174 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803192 -2.516046 -0.930994 15 6 0 0.477801 -1.384750 0.873807 16 6 0 -3.962326 -0.889773 0.466348 17 6 0 -3.505768 -0.248692 -1.770253 18 6 0 2.649115 -0.969162 1.059424 19 6 0 -5.297605 -1.112382 0.175622 20 6 0 -4.837413 -0.458845 -2.113370 21 6 0 -3.131512 2.640538 1.374642 22 6 0 2.401410 -1.305545 2.367207 23 6 0 -5.712468 -0.887610 -1.128198 24 6 0 3.944252 -0.567406 0.492920 25 6 0 -2.680134 3.741453 -0.342063 26 6 0 5.121807 -0.587482 1.254839 27 6 0 4.012597 -0.151068 -0.844334 28 6 0 6.331134 -0.200161 0.703344 29 6 0 5.217104 0.237900 -1.407377 30 6 0 6.385648 0.216270 -0.634573 31 6 0 7.631337 0.616214 -1.208083 32 1 0 -1.529125 -2.009813 1.028750 33 1 0 -0.369368 1.031719 1.173166 34 1 0 -1.842810 0.403435 1.948686 35 1 0 -0.146162 -2.103346 -1.697951 36 1 0 -1.793760 -2.677180 -1.363976 37 1 0 -0.405026 -3.482872 -0.612490 38 1 0 -1.058665 1.234927 -1.317598 39 1 0 -2.798056 0.078648 -2.523532 40 1 0 -5.985818 -1.448924 0.941725 41 1 0 -5.195623 -0.296146 -3.123574 42 1 0 -3.545605 2.261297 2.298612 43 1 0 3.084233 -1.338185 3.204183 44 1 0 -2.700290 4.504347 -1.108276 45 1 0 5.100808 -0.913977 2.289286 46 1 0 3.102730 -0.136502 -1.433708 47 1 0 7.236255 -0.220272 1.300825 48 1 0 5.259455 0.559825 -2.442500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600767 4.267209 6.291880 0.000000 5 N 5.063951 3.606528 6.180723 2.932413 0.000000 6 N 2.560063 5.330488 8.709492 3.119716 4.806280 7 N 5.921070 4.728925 6.523126 2.774725 1.349458 8 N 7.144560 4.951839 6.341177 4.780281 2.188015 9 N 9.346242 12.843663 15.778279 9.539583 11.090161 10 C 3.853429 2.894130 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362331 2.389893 3.834729 12 C 3.661514 2.958341 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915802 4.088316 6.376614 2.815839 5.020146 15 C 1.747397 4.142899 7.830640 3.016977 4.300897 16 C 5.223973 1.350692 3.588875 3.734327 3.462166 17 C 6.250053 3.613555 3.610100 2.744753 3.652472 18 C 2.535535 6.252694 9.966287 4.387395 5.651920 19 C 6.530858 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649722 21 C 5.945900 3.797046 6.067252 4.199744 1.341055 22 C 1.710911 6.002584 10.142561 5.127379 5.861579 23 C 7.490148 3.588300 1.338984 4.990602 4.982870 24 C 3.976185 7.631323 11.124446 5.184323 6.609310 25 C 7.062641 5.355860 6.576089 4.014755 2.087749 26 C 4.699993 8.716139 12.426203 6.546962 7.726550 27 C 4.971361 8.063129 11.067906 4.911042 6.703248 28 C 6.074220 9.991927 13.530335 7.470694 8.748318 29 C 6.288587 9.425735 12.288794 6.081295 7.855574 30 C 6.761532 10.315656 13.472684 7.274624 8.810147 31 C 8.186046 11.705954 14.731983 8.500249 10.048513 32 H 2.768400 2.334405 6.068547 3.302691 4.099465 33 H 3.267976 3.890442 7.435181 2.589535 2.072515 34 H 3.397286 2.305131 6.347016 3.353151 2.058671 35 H 4.379792 4.946723 6.931625 2.527982 5.188053 36 H 4.785274 3.898742 5.440785 3.102744 5.164743 37 H 3.825527 4.595560 7.061007 3.845090 5.932527 38 H 5.197544 4.597215 6.382297 0.976513 2.439876 39 H 6.458070 4.490935 4.495786 2.323010 3.850846 40 H 6.934188 2.570190 2.607898 5.836987 5.203044 41 H 8.351362 5.192241 2.596606 4.754068 5.446152 42 H 5.850916 3.421829 6.093935 4.874069 2.130738 43 H 2.446362 6.812727 11.102064 6.171101 6.684082 44 H 7.997373 6.357255 7.067214 4.608914 3.128953 45 H 4.430975 8.685655 12.661441 7.039094 7.961178 46 H 4.901272 7.447940 10.147252 3.990715 6.059943 47 H 6.773856 10.846978 14.522291 8.507029 9.648045 48 H 7.112382 9.906902 12.410768 6.241878 8.171109 6 7 8 9 10 6 N 0.000000 7 N 5.087361 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698820 12.696943 0.000000 10 C 3.226932 2.969655 4.486859 10.377526 0.000000 11 C 2.493709 4.447934 5.928603 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428669 1.545785 13 C 4.666532 3.410019 4.383518 11.818155 1.533410 14 C 3.019469 5.376203 7.008329 10.088757 2.549673 15 C 1.298095 4.884292 6.487265 8.866451 2.553124 16 C 5.517286 4.294070 4.653280 12.918548 2.574774 17 C 5.492393 3.693143 4.701726 12.209584 2.546597 18 C 1.376308 5.984717 7.752664 6.861463 4.433726 19 C 6.846917 5.213874 5.196282 14.214286 3.864318 20 C 6.827356 4.717728 5.237477 13.562336 3.841697 21 C 6.052011 2.196928 1.323246 12.283097 3.593649 22 C 2.313833 6.462460 7.935159 7.769896 4.806103 23 C 7.389034 5.365671 5.447595 14.484113 4.329446 24 C 2.452421 6.704194 8.605404 5.392099 5.544177 25 C 6.396812 1.322826 1.352472 11.742114 4.116344 26 C 3.741542 7.872273 9.663227 4.830549 6.828225 27 C 2.828037 6.526516 8.607469 4.831674 5.610361 28 C 4.875572 8.735128 10.594064 3.509015 7.928361 29 C 4.212726 7.539437 9.636855 3.509857 6.902642 30 C 5.068657 8.590315 10.586140 2.591064 7.965387 31 C 6.463134 9.723938 11.726062 1.162565 9.283269 32 H 3.327852 4.960026 6.081282 10.933324 2.142473 33 H 2.963546 2.729713 4.163200 9.454113 2.159293 34 H 4.058845 3.300632 3.916767 11.109290 2.193479 35 H 2.788123 5.285240 7.158650 9.303918 2.827150 36 H 4.057269 5.498994 6.957696 11.052914 2.764281 37 H 3.253080 6.381034 7.968077 10.129839 3.498754 38 H 3.782602 1.922947 4.052169 9.714897 1.932041 39 H 5.264602 3.544453 4.943678 11.507191 2.708017 40 H 7.579328 6.049206 5.749364 15.054182 4.727130 41 H 7.569098 5.295113 5.825796 13.971490 4.711786 42 H 6.403033 3.226026 2.152159 12.889644 4.002483 43 H 3.357720 7.319627 8.675945 7.741089 5.824844 44 H 7.100258 2.102367 2.149253 11.905171 4.950401 45 H 4.105072 8.272013 9.904623 5.631900 7.116544 46 H 2.446780 5.796925 7.957689 5.651583 4.833267 47 H 5.842283 9.677980 11.460570 3.491130 8.905626 48 H 4.842186 7.688907 9.846702 3.492781 7.233080 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098080 1.395066 3.818043 4.486173 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444986 5.903707 4.274697 2.218507 19 C 4.435867 4.400179 2.450247 4.836798 5.823827 20 C 4.742192 4.801620 2.440974 4.680281 6.167011 21 C 4.894826 2.531137 3.606647 6.109614 5.429633 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068814 5.083768 2.796136 5.176068 6.524921 24 C 4.937105 5.568915 7.040524 5.325688 3.581817 25 C 5.633713 3.474503 4.212385 6.559424 6.142381 26 C 6.166604 6.699137 8.332875 6.603245 4.727327 27 C 5.217127 5.830186 7.057437 5.365860 4.119316 28 C 7.357798 7.829660 9.436956 7.676783 5.974431 29 C 6.579118 7.097670 8.327159 6.637404 5.504343 30 C 7.539898 8.008551 9.439469 7.696287 6.304057 31 C 8.914087 9.331442 10.738666 9.001617 7.714350 32 H 1.094437 2.813849 2.631896 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761835 1.089980 2.830703 4.230452 3.120609 35 H 2.164542 4.181930 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718562 38 H 3.219682 2.408841 2.728673 3.779488 3.745089 39 H 3.758319 3.870534 2.129938 3.639794 4.941122 40 H 5.146289 5.084519 3.426270 5.612970 6.464294 41 H 5.626458 5.709688 3.426319 5.387839 7.025087 42 H 5.084485 2.870896 3.915536 6.385467 5.613512 43 H 4.945540 5.449207 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009888 7.274361 6.979282 45 H 6.353314 6.867840 8.598600 6.913323 4.857716 46 H 4.563709 5.238369 6.214077 4.601215 3.711200 47 H 8.297506 8.728308 10.419845 8.653571 6.871321 48 H 7.042615 7.535592 8.578715 6.964290 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738763 4.286967 6.822385 4.496001 4.968148 22 C 6.654566 7.289051 1.372883 8.007195 8.555292 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792710 1.469597 9.263347 9.160905 25 C 4.872966 4.317714 7.249480 5.538850 5.043201 26 C 9.123298 9.148826 2.509597 10.488297 10.514155 27 C 8.115600 7.575795 2.480455 9.415110 8.945829 28 C 10.319256 10.143258 3.778283 11.676395 11.521165 29 C 9.436335 8.743967 3.759877 10.718594 10.103326 30 C 10.464985 9.967250 4.270428 11.786438 11.340181 31 C 11.810365 11.184776 5.698907 13.117172 12.547709 32 H 2.737015 3.852672 4.305993 3.966693 4.819044 33 H 4.135343 4.487780 3.623217 5.466240 5.743389 34 H 2.891722 4.125676 4.780397 4.168581 5.119714 35 H 4.551929 3.838219 4.086937 5.570426 4.988466 36 H 3.353743 2.998931 5.341286 4.134717 3.840108 37 H 4.532376 4.627627 4.294393 5.493420 5.571663 38 H 4.015976 2.897299 4.925025 5.070324 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148514 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668799 4.780930 7.095492 4.354113 5.341677 43 H 7.573031 8.328272 2.219346 8.915064 9.581340 44 H 5.759228 4.866044 7.954518 6.319975 5.496433 45 H 9.244678 9.539162 2.743429 10.612913 10.879281 46 H 7.354770 6.618014 2.667358 8.608596 7.975695 47 H 11.249568 11.172439 4.654134 12.615846 12.549386 48 H 9.777729 8.828067 4.627651 11.004652 10.153461 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037199 8.844633 0.000000 24 C 7.818873 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589389 7.946443 0.000000 26 C 8.862942 3.025482 11.097318 1.402698 9.064219 27 C 7.984686 3.773955 9.757047 1.402233 7.758650 28 C 9.902620 4.408293 12.201454 2.424119 9.891014 29 C 9.122044 4.955587 10.990917 2.424830 8.704950 30 C 10.024487 5.215434 12.158397 2.801036 9.731438 31 C 11.251989 6.620271 13.428514 4.229534 10.809419 32 H 4.930826 4.211479 4.838608 5.685552 6.023372 33 H 3.202862 3.816510 6.126076 4.650511 3.870170 34 H 2.644789 4.594472 5.109624 6.045814 4.134127 35 H 6.391993 4.863343 5.725941 4.887792 6.513149 36 H 6.129253 5.779495 4.314444 6.389366 6.559635 37 H 6.991321 4.636316 5.930453 5.351457 7.578926 38 H 3.677036 5.657199 5.118488 5.617433 3.140621 39 H 4.676562 7.271159 3.372597 7.414518 4.264839 40 H 5.005815 8.508710 2.162030 9.979218 6.286149 41 H 5.754878 9.427749 2.144408 9.833103 5.510598 42 H 1.081211 6.934987 5.133608 8.207316 3.148501 43 H 7.603482 1.080668 9.816032 2.946978 8.462063 44 H 3.134424 8.477096 6.176310 8.510960 1.081432 45 H 9.013447 2.728763 11.340495 2.164408 9.441403 46 H 7.380011 4.038003 8.852413 2.146097 7.047819 47 H 10.755476 5.068601 13.191471 3.407417 10.804125 48 H 9.450305 5.897568 11.144755 3.408387 8.807478 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072447 7.516550 8.388427 33 H 5.725513 4.966982 6.828982 6.204678 7.040108 34 H 7.068892 6.511085 8.290269 7.818756 8.626458 35 H 6.226421 4.672828 7.165451 5.859223 7.012555 36 H 7.684407 6.353350 8.742045 7.592878 8.706710 37 H 6.512764 5.538056 7.608118 6.788545 7.732877 38 H 6.938072 5.278509 7.794409 6.355108 7.544665 39 H 8.800230 7.018366 9.686721 8.094069 9.376967 40 H 11.145379 10.239275 12.382389 11.570183 12.582160 41 H 11.211813 9.487217 12.145807 10.566713 11.856792 42 H 9.183084 8.533699 10.303088 9.726950 10.555353 43 H 2.918083 4.319907 4.253430 5.319744 5.296388 44 H 9.627889 8.173457 10.343161 8.998731 10.058144 45 H 1.084952 3.403793 2.130364 3.873715 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357887 3.258344 0.000000 34 H 9.988489 2.601624 1.779663 0.000000 35 H 8.253815 3.058795 4.256966 4.739253 0.000000 36 H 9.985149 2.498109 4.714012 4.523972 1.776346 37 H 9.041038 2.475312 4.855035 4.871368 1.774353 38 H 8.712688 4.031751 2.592359 3.460473 3.481580 39 H 10.525759 4.311678 4.524648 4.584617 3.532028 40 H 13.939633 4.492693 6.144238 4.648626 6.441874 41 H 13.001246 5.798419 6.596812 6.120342 5.549363 42 H 11.829084 4.890922 3.587056 2.544329 6.824868 43 H 6.630529 5.144576 4.654980 5.374501 5.920459 44 H 11.039477 6.955054 4.764170 5.186305 7.108649 45 H 4.580027 6.837091 5.912215 7.075691 6.696517 46 H 4.596277 5.570195 4.496221 6.015853 3.807046 47 H 2.674027 8.950327 7.709039 9.123494 8.187716 48 H 2.674470 8.045957 6.706666 8.351595 6.071864 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154009 4.697137 2.411792 0.000000 40 H 4.939456 6.139850 6.048507 4.950083 0.000000 41 H 4.509787 6.277785 4.766566 2.499770 4.298833 42 H 6.393127 7.164721 4.507247 5.345639 4.643439 43 H 6.815850 5.598357 6.650640 8.331594 9.348625 44 H 7.243032 8.325245 3.664403 4.647506 7.102016 45 H 7.999392 6.733033 7.454294 9.302718 11.181027 46 H 5.516840 4.917006 4.383094 6.004438 9.485086 47 H 9.730300 8.526107 8.819265 10.742553 13.283890 48 H 7.835130 7.195741 6.452891 8.072272 11.914035 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472935 7.598097 0.000000 44 H 5.773460 4.165658 9.284028 0.000000 45 H 11.648916 9.211020 2.254676 10.087556 0.000000 46 H 8.470171 7.992497 4.791077 7.437636 4.296216 47 H 13.195933 11.108657 4.702317 11.263246 2.453246 48 H 10.512145 10.144073 6.341850 8.983148 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497369784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2529 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000002864 -0.000001908 2 9 0.000000459 -0.000002110 -0.000000421 3 9 -0.000000336 0.000001384 0.000000417 4 8 -0.000000322 0.000001502 0.000000707 5 7 0.000000245 -0.000000937 0.000002820 6 7 0.000000066 -0.000000198 -0.000001394 7 7 -0.000000281 0.000000321 0.000003766 8 7 0.000000007 -0.000000916 0.000005213 9 7 -0.000000352 0.000002185 -0.000000792 10 6 -0.000000131 0.000000096 0.000000093 11 6 0.000000099 -0.000000320 -0.000001534 12 6 0.000000172 -0.000001298 0.000001357 13 6 -0.000000122 0.000000406 0.000000434 14 6 -0.000000142 0.000001053 -0.000002557 15 6 0.000000264 -0.000001120 -0.000001689 16 6 0.000000335 -0.000000619 -0.000000087 17 6 -0.000000352 0.000001872 0.000000657 18 6 0.000000477 -0.000001077 -0.000001551 19 6 0.000000064 -0.000000420 0.000000073 20 6 -0.000000356 0.000002277 0.000000601 21 6 0.000000210 -0.000001687 0.000003770 22 6 0.000000525 -0.000002729 -0.000002069 23 6 -0.000000326 0.000001046 0.000000405 24 6 0.000000074 -0.000000469 -0.000001433 25 6 -0.000000135 0.000000267 0.000004878 26 6 0.000000170 -0.000001300 -0.000001747 27 6 -0.000000193 0.000001013 -0.000000873 28 6 0.000000178 -0.000000605 -0.000001568 29 6 -0.000000350 0.000001744 -0.000000867 30 6 -0.000000107 0.000000913 -0.000001080 31 6 -0.000000309 0.000001604 -0.000000963 32 1 0.000000257 -0.000001255 -0.000001845 33 1 0.000000247 -0.000001382 0.000001351 34 1 0.000000440 -0.000002318 0.000000994 35 1 -0.000000320 0.000001903 -0.000002261 36 1 -0.000000216 0.000001462 -0.000002551 37 1 -0.000000005 0.000000651 -0.000003787 38 1 -0.000000315 0.000001372 0.000001752 39 1 -0.000000615 0.000002757 0.000000816 40 1 0.000000249 -0.000001296 -0.000000185 41 1 -0.000000704 0.000003378 0.000000943 42 1 0.000000462 -0.000002791 0.000003501 43 1 0.000000753 -0.000003571 -0.000002133 44 1 -0.000000415 0.000001173 0.000005874 45 1 0.000000559 -0.000002463 -0.000002124 46 1 -0.000000335 0.000001703 -0.000000758 47 1 0.000000312 -0.000001268 -0.000001790 48 1 -0.000000563 0.000002932 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000036 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= 0.00D+00 DEPred=-2.19D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.51708596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63839 0.36161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 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D97 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 -0.00000 0.00000 0.00000 3.13810 D101 -3.13732 0.00000 -0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 -0.00000 -0.00000 -0.00000 0.01067 D103 0.00380 0.00000 -0.00000 0.00000 -0.00000 0.00380 D104 -3.13139 -0.00000 -0.00000 0.00000 -0.00000 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00302 0.00000 0.00000 -0.00000 0.00000 -0.00302 D108 3.14046 -0.00000 0.00000 -0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 -0.00000 0.00000 3.13331 D112 -0.00523 0.00000 0.00000 -0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.943021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702343 2.570462 2 9 0 -3.564997 -1.114185 1.737620 3 9 0 -6.999097 -1.095556 -1.435152 4 8 0 -0.862146 0.280421 -1.255494 5 7 0 -2.126952 2.034441 0.725092 6 7 0 1.548481 -1.023540 0.234879 7 7 0 -1.823595 2.734439 -0.388018 8 7 0 -3.505509 3.733551 0.729350 9 7 0 8.645260 0.941855 -1.674431 10 6 0 -1.552605 -0.212115 -0.136555 11 6 0 -0.885704 -1.564378 0.263633 12 6 0 -1.427513 0.802194 1.023178 13 6 0 -3.028601 -0.454407 -0.474305 14 6 0 -0.803190 -2.516038 -0.931004 15 6 0 0.477801 -1.384748 0.873802 16 6 0 -3.962325 -0.889775 0.466345 17 6 0 -3.505769 -0.248684 -1.770253 18 6 0 2.649115 -0.969160 1.059421 19 6 0 -5.297604 -1.112386 0.175618 20 6 0 -4.837413 -0.458838 -2.113371 21 6 0 -3.131517 2.640531 1.374655 22 6 0 2.401408 -1.305543 2.367204 23 6 0 -5.712467 -0.887608 -1.128200 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680143 3.741455 -0.342045 26 6 0 5.121802 -0.587445 1.254850 27 6 0 4.012607 -0.151109 -0.844348 28 6 0 6.331130 -0.200129 0.703354 29 6 0 5.217116 0.237855 -1.407391 30 6 0 6.385652 0.216260 -0.634576 31 6 0 7.631342 0.616200 -1.208086 32 1 0 -1.529123 -2.009814 1.028741 33 1 0 -0.369371 1.031718 1.173170 34 1 0 -1.842811 0.403429 1.948689 35 1 0 -0.146161 -2.103333 -1.697960 36 1 0 -1.793758 -2.677173 -1.363987 37 1 0 -0.405021 -3.482864 -0.612505 38 1 0 -1.058668 1.234938 -1.317591 39 1 0 -2.798057 0.078661 -2.523531 40 1 0 -5.985816 -1.448932 0.941720 41 1 0 -5.195623 -0.296135 -3.123575 42 1 0 -3.545609 2.261285 2.298623 43 1 0 3.084230 -1.338185 3.204181 44 1 0 -2.700301 4.504352 -1.108254 45 1 0 5.100796 -0.913905 2.289308 46 1 0 3.102746 -0.136571 -1.433731 47 1 0 7.236245 -0.220211 1.300845 48 1 0 5.259473 0.559748 -2.442524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600764 4.267208 6.291881 0.000000 5 N 5.063944 3.606527 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709493 3.119719 4.806284 7 N 5.921064 4.728924 6.523125 2.774725 1.349457 8 N 7.144553 4.951837 6.341175 4.780280 2.188015 9 N 9.346243 12.843666 15.778282 9.539589 11.090176 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661507 2.958339 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223969 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252693 9.966287 4.387396 5.651922 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945891 3.797044 6.067251 4.199744 1.341055 22 C 1.710911 6.002581 10.142559 5.127378 5.861576 23 C 7.490145 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631323 11.124447 5.184326 6.609316 25 C 7.062634 5.355858 6.576087 4.014755 2.087749 26 C 4.699993 8.716134 12.426201 6.546957 7.726536 27 C 4.971361 8.063135 11.067911 4.911056 6.703280 28 C 6.074220 9.991923 13.530334 7.470691 8.748310 29 C 6.288587 9.425742 12.288800 6.081308 7.855605 30 C 6.761533 10.315658 13.472687 7.274629 8.810159 31 C 8.186047 11.705957 14.731986 8.500255 10.048527 32 H 2.768401 2.334404 6.068546 3.302691 4.099464 33 H 3.267969 3.890441 7.435181 2.589533 2.072515 34 H 3.397278 2.305130 6.347017 3.353151 2.058671 35 H 4.379796 4.946722 6.931624 2.527982 5.188053 36 H 4.785277 3.898742 5.440784 3.102746 5.164744 37 H 3.825532 4.595560 7.061007 3.845090 5.932527 38 H 5.197540 4.597215 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850846 40 H 6.934185 2.570191 2.607899 5.836987 5.203043 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850907 3.421826 6.093934 4.874068 2.130738 43 H 2.446362 6.812723 11.102061 6.171099 6.684079 44 H 7.997366 6.357253 7.067212 4.608914 3.128953 45 H 4.430975 8.685645 12.661438 7.039084 7.961146 46 H 4.901272 7.447952 10.147260 3.990741 6.059996 47 H 6.773856 10.846971 14.522288 8.507022 9.648025 48 H 7.112382 9.906913 12.410776 6.241897 8.171156 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958249 2.252903 0.000000 9 N 7.607399 10.698839 12.696965 0.000000 10 C 3.226935 2.969654 4.486859 10.377532 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579282 2.425268 3.605171 10.428679 1.545785 13 C 4.666534 3.410018 4.383517 11.818159 1.533410 14 C 3.019468 5.376204 7.008328 10.088751 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294069 4.653278 12.918552 2.574774 17 C 5.492394 3.693143 4.701724 12.209589 2.546597 18 C 1.376308 5.984720 7.752667 6.861463 4.433727 19 C 6.846917 5.213873 5.196279 14.214290 3.864318 20 C 6.827357 4.717727 5.237475 13.562340 3.841697 21 C 6.052016 2.196928 1.323246 12.283115 3.593648 22 C 2.313833 6.462457 7.935156 7.769897 4.806102 23 C 7.389034 5.365670 5.447593 14.484117 4.329446 24 C 2.452421 6.704201 8.605411 5.392099 5.544180 25 C 6.396818 1.322826 1.352472 11.742136 4.116343 26 C 3.741543 7.872259 9.663211 4.830549 6.828220 27 C 2.828036 6.526552 8.607507 4.831675 5.610373 28 C 4.875572 8.735120 10.594054 3.509015 7.928359 29 C 4.212725 7.539474 9.636895 3.509858 6.902653 30 C 5.068657 8.590329 10.586156 2.591064 7.965391 31 C 6.463134 9.723955 11.726082 1.162565 9.283274 32 H 3.327852 4.960026 6.081281 10.933323 2.142472 33 H 2.963551 2.729713 4.163201 9.454125 2.159293 34 H 4.058847 3.300632 3.916767 11.109299 2.193480 35 H 2.788123 5.285240 7.158650 9.303913 2.827150 36 H 4.057269 5.498995 6.957696 11.052910 2.764282 37 H 3.253076 6.381034 7.968076 10.129828 3.498754 38 H 3.782606 1.922947 4.052169 9.714908 1.932041 39 H 5.264605 3.544453 4.943678 11.507197 2.708017 40 H 7.579328 6.049204 5.749361 15.054185 4.727129 41 H 7.569099 5.295113 5.825795 13.971495 4.711786 42 H 6.403036 3.226026 2.152159 12.889660 4.002482 43 H 3.357720 7.319625 8.675941 7.741091 5.824843 44 H 7.100264 2.102367 2.149253 11.905196 4.950401 45 H 4.105075 8.271981 9.904585 5.631900 7.116535 46 H 2.446776 5.796986 7.957751 5.651584 4.833287 47 H 5.842284 9.677960 11.460546 3.491130 8.905620 48 H 4.842184 7.688962 9.846762 3.492782 7.233096 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671854 4.444987 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429633 22 C 3.911152 4.572701 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524921 24 C 4.937106 5.568919 7.040525 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166606 6.699126 8.332872 6.603253 4.727328 27 C 5.217126 5.830210 7.057446 5.365845 4.119315 28 C 7.357799 7.829653 9.436954 7.676788 5.974431 29 C 6.579116 7.097692 8.327168 6.637390 5.504342 30 C 7.539898 8.008559 9.439473 7.696283 6.304057 31 C 8.914087 9.331452 10.738670 9.001612 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539032 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758319 3.870535 2.129939 3.639794 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945539 5.449204 7.188813 5.796476 3.496613 44 H 6.481074 4.457462 5.009887 7.274361 6.979283 45 H 6.353318 6.867816 8.598593 6.913341 4.857718 46 H 4.563705 5.238409 6.214092 4.601188 3.711198 47 H 8.297508 8.728293 10.419840 8.653582 6.871322 48 H 7.042613 7.535625 8.578728 6.964268 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286966 6.822387 4.495999 4.968148 22 C 6.654564 7.289049 1.372883 8.007193 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913192 7.792712 1.469597 9.263348 9.160906 25 C 4.872964 4.317713 7.249483 5.538848 5.043199 26 C 9.123294 9.148824 2.509597 10.488294 10.514153 27 C 8.115607 7.575804 2.480454 9.415116 8.945836 28 C 10.319253 10.143257 3.778283 11.676393 11.521164 29 C 9.436343 8.743975 3.759877 10.718600 10.103333 30 C 10.464987 9.967253 4.270428 11.786440 11.340184 31 C 11.810368 11.184780 5.698907 13.117175 12.547713 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623219 5.466239 5.743388 34 H 2.891723 4.125677 4.780397 4.168581 5.119714 35 H 4.551927 3.838217 4.086939 5.570425 4.988464 36 H 3.353742 2.998932 5.341286 4.134717 3.840107 37 H 4.532376 4.627628 4.294391 5.493421 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668797 4.780929 7.095492 4.354111 5.341676 43 H 7.573028 8.328271 2.219346 8.915061 9.581338 44 H 5.759225 4.866043 7.954522 6.319972 5.496431 45 H 9.244670 9.539157 2.743430 10.612907 10.879277 46 H 7.354783 6.618027 2.667357 8.608606 7.975706 47 H 11.249563 11.172435 4.654134 12.615842 12.549383 48 H 9.777739 8.828079 4.627650 11.004661 10.153470 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037197 8.844631 0.000000 24 C 7.818878 2.537354 9.797082 0.000000 25 C 2.088739 7.657309 5.589388 7.946451 0.000000 26 C 8.862926 3.025482 11.097316 1.402697 9.064204 27 C 7.984719 3.773956 9.757053 1.402233 7.758690 28 C 9.902610 4.408293 12.201453 2.424119 9.891005 29 C 9.122078 4.955588 10.990923 2.424830 8.704991 30 C 10.024501 5.215435 12.158400 2.801036 9.731455 31 C 11.252005 6.620272 13.428517 4.229535 10.809439 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816506 6.126076 4.650516 3.870170 34 H 2.644789 4.594467 5.109625 6.045817 4.134127 35 H 6.391992 4.863346 5.725939 4.887792 6.513149 36 H 6.129252 5.779496 4.314443 6.389365 6.559636 37 H 6.991320 4.636317 5.930453 5.351453 7.578925 38 H 3.677036 5.657197 5.118488 5.617438 3.140621 39 H 4.676562 7.271159 3.372597 7.414521 4.264838 40 H 5.005813 8.508707 2.162030 9.979218 6.286147 41 H 5.754877 9.427748 2.144408 9.833105 5.510597 42 H 1.081211 6.934982 5.133607 8.207320 3.148502 43 H 7.603477 1.080668 9.816030 2.946979 8.462060 44 H 3.134424 8.477094 6.176308 8.510969 1.081432 45 H 9.013411 2.728762 11.340490 2.164409 9.441367 46 H 7.380065 4.038004 8.852423 2.146097 7.047884 47 H 10.755454 5.068600 13.191468 3.407417 10.804102 48 H 9.450356 5.897569 11.144764 3.408387 8.807541 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137917 8.072448 7.516548 8.388426 33 H 5.725499 4.967010 6.828974 6.204704 7.040117 34 H 7.068880 6.511105 8.290262 7.818775 8.626464 35 H 6.226430 4.672813 7.165458 5.859208 7.012551 36 H 7.684415 6.353337 8.742050 7.592866 8.706706 37 H 6.512775 5.538031 7.608125 6.788521 7.732868 38 H 6.938064 5.278533 7.794404 6.355131 7.544674 39 H 8.800229 7.018376 9.686721 8.094078 9.376972 40 H 11.145375 10.239280 12.382386 11.570188 12.582162 41 H 11.211811 9.487223 12.145807 10.566719 11.856795 42 H 9.183068 8.533730 10.303078 9.726981 10.555365 43 H 2.918082 4.319910 4.253430 5.319746 5.296390 44 H 9.627874 8.173500 10.343153 8.998776 10.058163 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357897 3.258344 0.000000 34 H 9.988497 2.601624 1.779663 0.000000 35 H 8.253811 3.058795 4.256966 4.739253 0.000000 36 H 9.985145 2.498109 4.714013 4.523973 1.776346 37 H 9.041028 2.475312 4.855035 4.871368 1.774353 38 H 8.712698 4.031751 2.592358 3.460473 3.481580 39 H 10.525764 4.311677 4.524648 4.584618 3.532027 40 H 13.939636 4.492691 6.144238 4.648626 6.441873 41 H 13.001250 5.798417 6.596812 6.120343 5.549361 42 H 11.829098 4.890920 3.587056 2.544328 6.824867 43 H 6.630532 5.144575 4.654976 5.374496 5.920462 44 H 11.039499 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837095 5.912185 7.075667 6.696536 46 H 4.596277 5.570190 4.496268 6.015887 3.807015 47 H 2.674027 8.950329 7.709021 9.123479 8.187728 48 H 2.674470 8.045953 6.706704 8.351624 6.071841 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154010 4.697137 2.411792 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345639 4.643437 43 H 6.815850 5.598358 6.650638 8.331593 9.348622 44 H 7.243032 8.325245 3.664404 4.647506 7.102014 45 H 7.999409 6.733060 7.454276 9.302714 11.181020 46 H 5.516817 4.916963 4.383136 6.004454 9.485094 47 H 9.730310 8.526122 8.819254 10.742550 13.283885 48 H 7.835110 7.195705 6.452926 8.072286 11.914043 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598091 0.000000 44 H 5.773459 4.165658 9.284026 0.000000 45 H 11.648913 9.210985 2.254672 10.087519 0.000000 46 H 8.470180 7.992547 4.791080 7.437705 4.296216 47 H 13.195931 11.108634 4.702316 11.263223 2.453245 48 H 10.512155 10.144120 6.341854 8.983216 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496568789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3443 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3705 2967. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002944 -0.000001993 2 9 0.000000446 -0.000002130 -0.000000311 3 9 -0.000000238 0.000001398 0.000000454 4 8 -0.000000286 0.000001347 0.000000597 5 7 0.000000130 -0.000001007 0.000002961 6 7 0.000000142 -0.000000246 -0.000001418 7 7 -0.000000130 0.000000414 0.000003523 8 7 0.000000151 -0.000001036 0.000005102 9 7 -0.000000345 0.000002195 -0.000000819 10 6 0.000000039 0.000000074 0.000000205 11 6 0.000000107 -0.000000353 -0.000001497 12 6 0.000000219 -0.000001270 0.000001330 13 6 -0.000000032 0.000000441 0.000000284 14 6 -0.000000126 0.000001012 -0.000002594 15 6 0.000000270 -0.000000989 -0.000001586 16 6 0.000000031 -0.000000714 0.000000003 17 6 -0.000000459 0.000001889 0.000000517 18 6 0.000000215 -0.000001143 -0.000001618 19 6 0.000000062 -0.000000384 -0.000000013 20 6 -0.000000495 0.000002214 0.000000720 21 6 0.000000119 -0.000001559 0.000003824 22 6 0.000000597 -0.000002655 -0.000001955 23 6 -0.000000210 0.000001084 0.000000377 24 6 0.000000099 -0.000000466 -0.000001457 25 6 -0.000000301 0.000000310 0.000005082 26 6 0.000000369 -0.000001300 -0.000001727 27 6 -0.000000167 0.000001104 -0.000001029 28 6 0.000000196 -0.000000588 -0.000001725 29 6 -0.000000206 0.000001769 -0.000000717 30 6 -0.000000043 0.000000943 -0.000001147 31 6 -0.000000584 0.000001506 -0.000000796 32 1 0.000000285 -0.000001254 -0.000001838 33 1 0.000000254 -0.000001371 0.000001361 34 1 0.000000416 -0.000002315 0.000000995 35 1 -0.000000311 0.000001918 -0.000002271 36 1 -0.000000234 0.000001476 -0.000002554 37 1 -0.000000025 0.000000664 -0.000003783 38 1 -0.000000353 0.000001476 0.000001758 39 1 -0.000000552 0.000002771 0.000000826 40 1 0.000000275 -0.000001288 -0.000000198 41 1 -0.000000687 0.000003375 0.000000951 42 1 0.000000455 -0.000002779 0.000003502 43 1 0.000000774 -0.000003582 -0.000002130 44 1 -0.000000384 0.000001121 0.000005874 45 1 0.000000545 -0.000002508 -0.000002098 46 1 -0.000000330 0.000001733 -0.000000743 47 1 0.000000275 -0.000001308 -0.000001801 48 1 -0.000000599 0.000002954 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000041 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= -2.82D-11 DEPred=-6.94D-12 R= 4.06D+00 Trust test= 4.06D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.46833068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29885 0.70115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 0.00000 -0.00000 0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87370 -0.00000 -0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 -0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 0.00000 0.00000 1.94124 A16 1.96922 0.00000 -0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 -0.00000 0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 -0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 0.00000 2.10951 A38 2.19086 0.00000 -0.00000 0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A47 2.20582 -0.00000 -0.00000 0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 0.00000 -0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 -0.00000 0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 0.00000 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3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.410295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702348 2.570463 2 9 0 -3.564995 -1.114177 1.737624 3 9 0 -6.999099 -1.095556 -1.435145 4 8 0 -0.862146 0.280414 -1.255498 5 7 0 -2.126947 2.034442 0.725084 6 7 0 1.548479 -1.023542 0.234880 7 7 0 -1.823591 2.734435 -0.388030 8 7 0 -3.505501 3.733555 0.729338 9 7 0 8.645255 0.941871 -1.674425 10 6 0 -1.552605 -0.212118 -0.136556 11 6 0 -0.885705 -1.564381 0.263636 12 6 0 -1.427509 0.802195 1.023173 13 6 0 -3.028602 -0.454409 -0.474305 14 6 0 -0.803192 -2.516044 -0.930999 15 6 0 0.477800 -1.384751 0.873804 16 6 0 -3.962325 -0.889772 0.466349 17 6 0 -3.505770 -0.248691 -1.770253 18 6 0 2.649114 -0.969163 1.059423 19 6 0 -5.297604 -1.112381 0.175624 20 6 0 -4.837415 -0.458844 -2.113368 21 6 0 -3.131510 2.640537 1.374646 22 6 0 2.401408 -1.305547 2.367205 23 6 0 -5.712469 -0.887609 -1.128195 24 6 0 3.944252 -0.567406 0.492920 25 6 0 -2.680137 3.741453 -0.342059 26 6 0 5.121805 -0.587471 1.254843 27 6 0 4.012600 -0.151080 -0.844337 28 6 0 6.331132 -0.200151 0.703349 29 6 0 5.217107 0.237888 -1.407380 30 6 0 6.385648 0.216268 -0.634572 31 6 0 7.631338 0.616213 -1.208081 32 1 0 -1.529125 -2.009813 1.028745 33 1 0 -0.369367 1.031718 1.173163 34 1 0 -1.842807 0.403433 1.948685 35 1 0 -0.146162 -2.103342 -1.697956 36 1 0 -1.793760 -2.677179 -1.363982 37 1 0 -0.405025 -3.482870 -0.612496 38 1 0 -1.058666 1.234930 -1.317599 39 1 0 -2.798058 0.078650 -2.523533 40 1 0 -5.985816 -1.448924 0.941728 41 1 0 -5.195626 -0.296145 -3.123573 42 1 0 -3.545601 2.261295 2.298616 43 1 0 3.084230 -1.338187 3.204182 44 1 0 -2.700294 4.504348 -1.108271 45 1 0 5.100803 -0.913956 2.289293 46 1 0 3.102735 -0.136522 -1.433714 47 1 0 7.236250 -0.220253 1.300834 48 1 0 5.259461 0.559805 -2.442505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600767 4.267208 6.291881 0.000000 5 N 5.063949 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709493 3.119718 4.806279 7 N 5.921069 4.728923 6.523125 2.774725 1.349457 8 N 7.144557 4.951837 6.341177 4.780281 2.188015 9 N 9.346242 12.843661 15.778281 9.539585 11.090161 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376614 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016978 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252691 9.966286 4.387396 5.651919 19 C 6.530854 2.332763 2.343063 4.864286 4.500831 20 C 7.395902 4.108364 2.353352 4.133426 4.649723 21 C 5.945896 3.797044 6.067253 4.199744 1.341055 22 C 1.710911 6.002580 10.142558 5.127380 5.861577 23 C 7.490145 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631320 11.124446 5.184325 6.609309 25 C 7.062640 5.355857 6.576088 4.014755 2.087750 26 C 4.699993 8.716134 12.426202 6.546961 7.726543 27 C 4.971361 8.063128 11.067908 4.911047 6.703254 28 C 6.074220 9.991922 13.530335 7.470694 8.748312 29 C 6.288587 9.425734 12.288797 6.081299 7.855580 30 C 6.761532 10.315654 13.472686 7.274626 8.810147 31 C 8.186047 11.705952 14.731985 8.500251 10.048513 32 H 2.768400 2.334404 6.068545 3.302691 4.099464 33 H 3.267975 3.890440 7.435181 2.589533 2.072515 34 H 3.397281 2.305130 6.347017 3.353151 2.058671 35 H 4.379794 4.946724 6.931626 2.527982 5.188053 36 H 4.785275 3.898744 5.440786 3.102745 5.164744 37 H 3.825528 4.595561 7.061007 3.845090 5.932527 38 H 5.197545 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850847 40 H 6.934184 2.570191 2.607899 5.836987 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850911 3.421827 6.093937 4.874069 2.130738 43 H 2.446362 6.812721 11.102061 6.171102 6.684080 44 H 7.997372 6.357252 7.067212 4.608914 3.128953 45 H 4.430975 8.685648 12.661439 7.039092 7.961166 46 H 4.901272 7.447941 10.147255 3.990723 6.059956 47 H 6.773856 10.846972 14.522290 8.507028 9.648036 48 H 7.112382 9.906903 12.410772 6.241883 8.171119 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698824 12.696946 0.000000 10 C 3.226933 2.969654 4.486859 10.377527 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428668 1.545785 13 C 4.666532 3.410018 4.383518 11.818156 1.533410 14 C 3.019470 5.376203 7.008329 10.088756 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653279 12.918548 2.574774 17 C 5.492394 3.693143 4.701727 12.209587 2.546597 18 C 1.376308 5.984718 7.752664 6.861463 4.433726 19 C 6.846916 5.213873 5.196281 14.214287 3.864318 20 C 6.827357 4.717728 5.237478 13.562340 3.841697 21 C 6.052011 2.196928 1.323246 12.283097 3.593649 22 C 2.313833 6.462460 7.935157 7.769896 4.806103 23 C 7.389034 5.365670 5.447595 14.484115 4.329446 24 C 2.452421 6.704196 8.605404 5.392099 5.544177 25 C 6.396814 1.322826 1.352472 11.742118 4.116343 26 C 3.741542 7.872269 9.663220 4.830548 6.828223 27 C 2.828036 6.526526 8.607478 4.831675 5.610364 28 C 4.875572 8.735125 10.594057 3.509015 7.928360 29 C 4.212725 7.539447 9.636863 3.509857 6.902644 30 C 5.068657 8.590318 10.586141 2.591064 7.965387 31 C 6.463134 9.723941 11.726064 1.162565 9.283270 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963545 2.729714 4.163200 9.454112 2.159293 34 H 4.058843 3.300632 3.916767 11.109288 2.193480 35 H 2.788124 5.285240 7.158650 9.303918 2.827150 36 H 4.057270 5.498994 6.957697 11.052915 2.764282 37 H 3.253079 6.381034 7.968077 10.129837 3.498754 38 H 3.782604 1.922947 4.052169 9.714901 1.932041 39 H 5.264605 3.544454 4.943680 11.507196 2.708017 40 H 7.579327 6.049204 5.749362 15.054182 4.727129 41 H 7.569099 5.295113 5.825798 13.971495 4.711786 42 H 6.403031 3.226026 2.152159 12.889642 4.002482 43 H 3.357720 7.319628 8.675942 7.741090 5.824844 44 H 7.100260 2.102367 2.149252 11.905177 4.950401 45 H 4.105073 8.272004 9.904609 5.631900 7.116541 46 H 2.446778 5.796942 7.957705 5.651584 4.833272 47 H 5.842283 9.677973 11.460559 3.491130 8.905624 48 H 4.842186 7.688921 9.846716 3.492782 7.233083 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486171 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444984 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742191 4.801621 2.440974 4.680281 6.167010 21 C 4.894825 2.531137 3.606647 6.109614 5.429632 22 C 3.911152 4.572702 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176069 6.524920 24 C 4.937105 5.568913 7.040524 5.325689 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166605 6.699131 8.332874 6.603248 4.727327 27 C 5.217127 5.830190 7.057439 5.365857 4.119316 28 C 7.357799 7.829655 9.436955 7.676785 5.974431 29 C 6.579117 7.097673 8.327162 6.637401 5.504343 30 C 7.539898 8.008549 9.439470 7.696287 6.304057 31 C 8.914087 9.331441 10.738667 9.001617 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539034 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745091 39 H 3.758318 3.870535 2.129939 3.639793 4.941123 40 H 5.146288 5.084519 3.426270 5.612971 6.464292 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009887 7.274361 6.979283 45 H 6.353315 6.867831 8.598597 6.913329 4.857716 46 H 4.563708 5.238377 6.214081 4.601208 3.711199 47 H 8.297506 8.728300 10.419843 8.653575 6.871321 48 H 7.042614 7.535598 8.578719 6.964284 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812397 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738762 4.286968 6.822383 4.496000 4.968150 22 C 6.654563 7.289050 1.372883 8.007192 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792712 1.469597 9.263346 9.160906 25 C 4.872964 4.317714 7.249481 5.538848 5.043201 26 C 9.123295 9.148827 2.509597 10.488295 10.514155 27 C 8.115601 7.575799 2.480454 9.415111 8.945832 28 C 10.319253 10.143259 3.778283 11.676393 11.521165 29 C 9.436337 8.743971 3.759877 10.718595 10.103330 30 C 10.464984 9.967252 4.270428 11.786438 11.340184 31 C 11.810365 11.184778 5.698907 13.117173 12.547712 32 H 2.737013 3.852670 4.305993 3.966691 4.819042 33 H 4.135342 4.487780 3.623215 5.466239 5.743389 34 H 2.891722 4.125677 4.780394 4.168581 5.119714 35 H 4.551929 3.838219 4.086939 5.570427 4.988466 36 H 3.353745 2.998931 5.341286 4.134719 3.840108 37 H 4.532377 4.627627 4.294393 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603573 3.866747 2.148513 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668799 4.780932 7.095488 4.354113 5.341679 43 H 7.573027 8.328272 2.219346 8.915060 9.581339 44 H 5.759225 4.866044 7.954520 6.319972 5.496432 45 H 9.244674 9.539161 2.743430 10.612909 10.879280 46 H 7.354773 6.618019 2.667357 8.608598 7.975701 47 H 11.249565 11.172439 4.654134 12.615843 12.549386 48 H 9.777731 8.828072 4.627650 11.004655 10.153466 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037199 8.844631 0.000000 24 C 7.818871 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589388 7.946445 0.000000 26 C 8.862933 3.025482 11.097317 1.402697 9.064214 27 C 7.984692 3.773955 9.757049 1.402233 7.758661 28 C 9.902612 4.408293 12.201454 2.424119 9.891010 29 C 9.122050 4.955587 10.990920 2.424830 8.704960 30 C 10.024487 5.215435 12.158398 2.801036 9.731441 31 C 11.251989 6.620271 13.428516 4.229534 10.809423 32 H 4.930826 4.211479 4.838605 5.685552 6.023371 33 H 3.202862 3.816508 6.126076 4.650509 3.870171 34 H 2.644789 4.594467 5.109625 6.045811 4.134127 35 H 6.391993 4.863345 5.725941 4.887793 6.513149 36 H 6.129254 5.779495 4.314445 6.389366 6.559636 37 H 6.991321 4.636316 5.930454 5.351457 7.578926 38 H 3.677036 5.657200 5.118488 5.617436 3.140621 39 H 4.676565 7.271160 3.372597 7.414521 4.264840 40 H 5.005814 8.508706 2.162030 9.979216 6.286147 41 H 5.754880 9.427749 2.144408 9.833105 5.510599 42 H 1.081211 6.934982 5.133609 8.207312 3.148501 43 H 7.603478 1.080668 9.816029 2.946979 8.462062 44 H 3.134424 8.477097 6.176309 8.510963 1.081432 45 H 9.013433 2.728763 11.340492 2.164408 9.441391 46 H 7.380024 4.038003 8.852417 2.146097 7.047837 47 H 10.755464 5.068601 13.191470 3.407417 10.804117 48 H 9.450316 5.897568 11.144759 3.408387 8.807495 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516550 8.388427 33 H 5.725505 4.966986 6.828975 6.204680 7.040106 34 H 7.068884 6.511086 8.290262 7.818757 8.626455 35 H 6.226425 4.672825 7.165455 5.859220 7.012555 36 H 7.684410 6.353347 8.742047 7.592876 8.706710 37 H 6.512768 5.538049 7.608121 6.788539 7.732876 38 H 6.938071 5.278517 7.794409 6.355115 7.544668 39 H 8.800232 7.018372 9.686723 8.094074 9.376971 40 H 11.145375 10.239275 12.382386 11.570183 12.582159 41 H 11.211814 9.487222 12.145809 10.566718 11.856795 42 H 9.183074 8.533704 10.303079 9.726954 10.555351 43 H 2.918083 4.319908 4.253430 5.319744 5.296388 44 H 9.627885 8.173470 10.343159 8.998744 10.058149 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357885 3.258345 0.000000 34 H 9.988486 2.601624 1.779663 0.000000 35 H 8.253815 3.058795 4.256964 4.739253 0.000000 36 H 9.985149 2.498109 4.714012 4.523974 1.776346 37 H 9.041036 2.475312 4.855034 4.871367 1.774353 38 H 8.712691 4.031751 2.592359 3.460473 3.481580 39 H 10.525763 4.311676 4.524649 4.584618 3.532028 40 H 13.939632 4.492690 6.144237 4.648625 6.441875 41 H 13.001250 5.798416 6.596812 6.120343 5.549363 42 H 11.829081 4.890921 3.587055 2.544328 6.824868 43 H 6.630530 5.144575 4.654978 5.374496 5.920460 44 H 11.039483 6.955053 4.764171 5.186305 7.108649 45 H 4.580027 6.837092 5.912203 7.075680 6.696524 46 H 4.596277 5.570193 4.496230 6.015859 3.807038 47 H 2.674027 8.950328 7.709030 9.123485 8.187721 48 H 2.674470 8.045956 6.706672 8.351599 6.071858 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154008 4.697137 2.411793 0.000000 40 H 4.939458 6.139852 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393128 7.164720 4.507247 5.345641 4.643438 43 H 6.815850 5.598357 6.650641 8.331595 9.348621 44 H 7.243032 8.325245 3.664403 4.647507 7.102013 45 H 7.999398 6.733041 7.454290 9.302719 11.181022 46 H 5.516834 4.916994 4.383107 6.004445 9.485088 47 H 9.730304 8.526113 8.819263 10.742554 13.283886 48 H 7.835125 7.195731 6.452901 8.072279 11.914037 41 42 43 44 45 41 H 0.000000 42 H 6.217974 0.000000 43 H 10.472934 7.598090 0.000000 44 H 5.773460 4.165658 9.284029 0.000000 45 H 11.648916 9.211004 2.254675 10.087546 0.000000 46 H 8.470176 7.992508 4.791078 7.437656 4.296215 47 H 13.195934 11.108643 4.702317 11.263239 2.453245 48 H 10.512151 10.144082 6.341851 8.983167 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498462577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2311 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002924 -0.000002016 2 9 0.000000412 -0.000002124 -0.000000367 3 9 -0.000000320 0.000001386 0.000000429 4 8 -0.000000300 0.000001387 0.000000612 5 7 0.000000069 -0.000000856 0.000002908 6 7 0.000000055 -0.000000265 -0.000001432 7 7 -0.000000180 0.000000348 0.000003666 8 7 0.000000034 -0.000000975 0.000005186 9 7 -0.000000409 0.000002168 -0.000000790 10 6 -0.000000058 0.000000064 0.000000246 11 6 0.000000103 -0.000000354 -0.000001474 12 6 0.000000210 -0.000001239 0.000001350 13 6 -0.000000126 0.000000406 0.000000240 14 6 -0.000000137 0.000001022 -0.000002588 15 6 0.000000227 -0.000000988 -0.000001610 16 6 0.000000200 -0.000000669 -0.000000058 17 6 -0.000000347 0.000001884 0.000000679 18 6 0.000000305 -0.000001123 -0.000001575 19 6 0.000000061 -0.000000400 0.000000041 20 6 -0.000000439 0.000002242 0.000000652 21 6 0.000000254 -0.000001767 0.000003847 22 6 0.000000569 -0.000002671 -0.000001936 23 6 -0.000000217 0.000001072 0.000000416 24 6 0.000000129 -0.000000464 -0.000001455 25 6 -0.000000154 0.000000270 0.000004931 26 6 0.000000316 -0.000001289 -0.000001742 27 6 -0.000000185 0.000001073 -0.000000982 28 6 0.000000158 -0.000000623 -0.000001579 29 6 -0.000000322 0.000001754 -0.000000802 30 6 -0.000000128 0.000000910 -0.000001103 31 6 -0.000000302 0.000001601 -0.000000926 32 1 0.000000317 -0.000001253 -0.000001857 33 1 0.000000227 -0.000001374 0.000001362 34 1 0.000000442 -0.000002292 0.000000966 35 1 -0.000000313 0.000001908 -0.000002278 36 1 -0.000000215 0.000001474 -0.000002552 37 1 -0.000000020 0.000000661 -0.000003793 38 1 -0.000000327 0.000001450 0.000001730 39 1 -0.000000583 0.000002771 0.000000823 40 1 0.000000264 -0.000001295 -0.000000193 41 1 -0.000000707 0.000003377 0.000000936 42 1 0.000000447 -0.000002756 0.000003486 43 1 0.000000776 -0.000003585 -0.000002132 44 1 -0.000000400 0.000001163 0.000005857 45 1 0.000000552 -0.000002472 -0.000002102 46 1 -0.000000320 0.000001711 -0.000000765 47 1 0.000000301 -0.000001273 -0.000001796 48 1 -0.000000573 0.000002932 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005857 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000011 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= 3.32D-11 DEPred=-1.41D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.19811355D-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= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.448710D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702338 2.570464 2 9 0 -3.564998 -1.114182 1.737622 3 9 0 -6.999096 -1.095559 -1.435153 4 8 0 -0.862145 0.280420 -1.255493 5 7 0 -2.126953 2.034442 0.725090 6 7 0 1.548481 -1.023540 0.234880 7 7 0 -1.823596 2.734438 -0.388021 8 7 0 -3.505511 3.733551 0.729344 9 7 0 8.645259 0.941855 -1.674432 10 6 0 -1.552605 -0.212115 -0.136554 11 6 0 -0.885703 -1.564377 0.263636 12 6 0 -1.427513 0.802195 1.023177 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803189 -2.516039 -0.931000 15 6 0 0.477801 -1.384747 0.873805 16 6 0 -3.962325 -0.889775 0.466346 17 6 0 -3.505768 -0.248687 -1.770253 18 6 0 2.649116 -0.969159 1.059423 19 6 0 -5.297604 -1.112386 0.175618 20 6 0 -4.837412 -0.458841 -2.113371 21 6 0 -3.131519 2.640532 1.374651 22 6 0 2.401409 -1.305539 2.367206 23 6 0 -5.712467 -0.887611 -1.128201 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680144 3.741454 -0.342051 26 6 0 5.121805 -0.587462 1.254845 27 6 0 4.012604 -0.151093 -0.844342 28 6 0 6.331133 -0.200146 0.703349 29 6 0 5.217112 0.237871 -1.407386 30 6 0 6.385652 0.216260 -0.634576 31 6 0 7.631342 0.616200 -1.208086 32 1 0 -1.529123 -2.009812 1.028745 33 1 0 -0.369371 1.031721 1.173170 34 1 0 -1.842811 0.403432 1.948689 35 1 0 -0.146161 -2.103334 -1.697956 36 1 0 -1.793757 -2.677175 -1.363982 37 1 0 -0.405020 -3.482864 -0.612499 38 1 0 -1.058667 1.234936 -1.317593 39 1 0 -2.798056 0.078657 -2.523532 40 1 0 -5.985816 -1.448931 0.941721 41 1 0 -5.195621 -0.296140 -3.123576 42 1 0 -3.545612 2.261287 2.298619 43 1 0 3.084231 -1.338178 3.204183 44 1 0 -2.700302 4.504350 -1.108261 45 1 0 5.100802 -0.913936 2.289298 46 1 0 3.102740 -0.136542 -1.433722 47 1 0 7.236250 -0.220241 1.300836 48 1 0 5.259467 0.559777 -2.442515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600764 4.267208 6.291880 0.000000 5 N 5.063944 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709493 3.119719 4.806285 7 N 5.921063 4.728923 6.523125 2.774725 1.349457 8 N 7.144553 4.951835 6.341174 4.780280 2.188015 9 N 9.346243 12.843667 15.778281 9.539589 11.090176 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661507 2.958340 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387396 5.651923 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133425 4.649722 21 C 5.945892 3.797043 6.067251 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127378 5.861576 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631324 11.124447 5.184325 6.609317 25 C 7.062634 5.355857 6.576086 4.014754 2.087749 26 C 4.699993 8.716137 12.426202 6.546960 7.726546 27 C 4.971361 8.063134 11.067909 4.911052 6.703271 28 C 6.074220 9.991926 13.530335 7.470693 8.748318 29 C 6.288587 9.425740 12.288798 6.081304 7.855598 30 C 6.761533 10.315659 13.472686 7.274628 8.810160 31 C 8.186047 11.705957 14.731985 8.500254 10.048527 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267969 3.890441 7.435181 2.589533 2.072515 34 H 3.397278 2.305131 6.347018 3.353151 2.058671 35 H 4.379796 4.946722 6.931623 2.527982 5.188052 36 H 4.785277 3.898742 5.440783 3.102747 5.164744 37 H 3.825532 4.595561 7.061007 3.845090 5.932527 38 H 5.197540 4.597215 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850846 40 H 6.934186 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754068 5.446152 42 H 5.850907 3.421825 6.093933 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171099 6.684079 44 H 7.997366 6.357252 7.067211 4.608914 3.128953 45 H 4.430975 8.685650 12.661439 7.039089 7.961163 46 H 4.901272 7.447948 10.147256 3.990732 6.059978 47 H 6.773856 10.846975 14.522290 8.507026 9.648039 48 H 7.112382 9.906910 12.410773 6.241891 8.171141 6 7 8 9 10 6 N 0.000000 7 N 5.087368 0.000000 8 N 6.958250 2.252903 0.000000 9 N 7.607399 10.698838 12.696966 0.000000 10 C 3.226935 2.969654 4.486858 10.377532 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579283 2.425268 3.605171 10.428679 1.545785 13 C 4.666533 3.410018 4.383516 11.818159 1.533410 14 C 3.019467 5.376204 7.008328 10.088751 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653277 12.918552 2.574774 17 C 5.492394 3.693143 4.701724 12.209588 2.546597 18 C 1.376308 5.984720 7.752668 6.861463 4.433727 19 C 6.846917 5.213873 5.196278 14.214289 3.864318 20 C 6.827356 4.717727 5.237475 13.562339 3.841697 21 C 6.052016 2.196928 1.323246 12.283115 3.593648 22 C 2.313833 6.462457 7.935157 7.769896 4.806102 23 C 7.389034 5.365670 5.447592 14.484116 4.329446 24 C 2.452421 6.704202 8.605413 5.392099 5.544180 25 C 6.396818 1.322826 1.352472 11.742136 4.116343 26 C 3.741542 7.872269 9.663224 4.830548 6.828223 27 C 2.828036 6.526542 8.607497 4.831675 5.610369 28 C 4.875572 8.735129 10.594065 3.509015 7.928361 29 C 4.212725 7.539465 9.636885 3.509857 6.902650 30 C 5.068657 8.590330 10.586157 2.591064 7.965391 31 C 6.463134 9.723955 11.726083 1.162565 9.283274 32 H 3.327852 4.960026 6.081280 10.933323 2.142473 33 H 2.963552 2.729713 4.163201 9.454125 2.159293 34 H 4.058848 3.300632 3.916767 11.109299 2.193480 35 H 2.788122 5.285240 7.158649 9.303913 2.827150 36 H 4.057268 5.498995 6.957695 11.052910 2.764282 37 H 3.253075 6.381034 7.968076 10.129827 3.498754 38 H 3.782606 1.922947 4.052169 9.714907 1.932041 39 H 5.264604 3.544454 4.943677 11.507195 2.708017 40 H 7.579328 6.049204 5.749359 15.054185 4.727129 41 H 7.569098 5.295113 5.825794 13.971493 4.711786 42 H 6.403037 3.226026 2.152159 12.889661 4.002481 43 H 3.357720 7.319624 8.675942 7.741090 5.824843 44 H 7.100264 2.102367 2.149253 11.905196 4.950400 45 H 4.105074 8.271998 9.904606 5.631900 7.116540 46 H 2.446777 5.796965 7.957730 5.651584 4.833280 47 H 5.842283 9.677974 11.460563 3.491130 8.905624 48 H 4.842185 7.688945 9.846744 3.492782 7.233091 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572702 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568920 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166605 6.699134 8.332874 6.603248 4.727328 27 C 5.217126 5.830203 7.057443 5.365850 4.119316 28 C 7.357799 7.829660 9.436956 7.676784 5.974431 29 C 6.579117 7.097686 8.327165 6.637394 5.504343 30 C 7.539898 8.008559 9.439473 7.696282 6.304057 31 C 8.914087 9.331452 10.738669 9.001612 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761835 1.089980 2.830704 4.230453 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353316 6.867828 8.598596 6.913332 4.857717 46 H 4.563707 5.238395 6.214086 4.601198 3.711199 47 H 8.297507 8.728303 10.419843 8.653575 6.871322 48 H 7.042614 7.535615 8.578723 6.964275 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286966 6.822388 4.495998 4.968147 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913192 7.792712 1.469597 9.263348 9.160905 25 C 4.872963 4.317712 7.249484 5.538848 5.043199 26 C 9.123297 9.148825 2.509597 10.488296 10.514154 27 C 8.115605 7.575800 2.480454 9.415114 8.945833 28 C 10.319255 10.143258 3.778283 11.676395 11.521164 29 C 9.436341 8.743972 3.759877 10.718598 10.103330 30 C 10.464988 9.967253 4.270428 11.786440 11.340183 31 C 11.810368 11.184779 5.698907 13.117175 12.547712 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743388 34 H 2.891723 4.125677 4.780398 4.168582 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353742 2.998932 5.341285 4.134716 3.840107 37 H 4.532377 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780928 7.095494 4.354110 5.341676 43 H 7.573029 8.328271 2.219346 8.915062 9.581338 44 H 5.759225 4.866043 7.954523 6.319972 5.496431 45 H 9.244674 9.539159 2.743430 10.612910 10.879278 46 H 7.354778 6.618022 2.667357 8.608602 7.975702 47 H 11.249566 11.172437 4.654134 12.615844 12.549385 48 H 9.777736 8.828074 4.627650 11.004658 10.153467 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037197 8.844631 0.000000 24 C 7.818880 2.537353 9.797082 0.000000 25 C 2.088739 7.657310 5.589387 7.946452 0.000000 26 C 8.862938 3.025482 11.097317 1.402697 9.064216 27 C 7.984710 3.773955 9.757051 1.402233 7.758679 28 C 9.902620 4.408293 12.201454 2.424119 9.891015 29 C 9.122070 4.955587 10.990921 2.424830 8.704981 30 C 10.024502 5.215435 12.158399 2.801036 9.731455 31 C 11.252006 6.620272 13.428517 4.229534 10.809439 32 H 4.930825 4.211479 4.838607 5.685552 6.023371 33 H 3.202863 3.816507 6.126076 4.650517 3.870170 34 H 2.644789 4.594468 5.109626 6.045818 4.134127 35 H 6.391991 4.863346 5.725938 4.887791 6.513148 36 H 6.129252 5.779495 4.314443 6.389364 6.559636 37 H 6.991320 4.636316 5.930454 5.351451 7.578925 38 H 3.677036 5.657197 5.118488 5.617438 3.140621 39 H 4.676562 7.271158 3.372597 7.414520 4.264838 40 H 5.005812 8.508708 2.162030 9.979219 6.286146 41 H 5.754877 9.427748 2.144408 9.833104 5.510596 42 H 1.081211 6.934984 5.133606 8.207322 3.148502 43 H 7.603478 1.080668 9.816030 2.946979 8.462060 44 H 3.134424 8.477095 6.176307 8.510970 1.081432 45 H 9.013431 2.728763 11.340492 2.164408 9.441386 46 H 7.380047 4.038003 8.852419 2.146097 7.047862 47 H 10.755469 5.068601 13.191470 3.407417 10.804119 48 H 9.450341 5.897569 11.144760 3.408387 8.807522 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725508 4.967002 6.828981 6.204697 7.040118 34 H 7.068888 6.511099 8.290268 7.818770 8.626465 35 H 6.226425 4.672818 7.165454 5.859213 7.012551 36 H 7.684410 6.353341 8.742046 7.592870 8.706706 37 H 6.512767 5.538037 7.608118 6.788527 7.732867 38 H 6.938070 5.278526 7.794409 6.355125 7.544674 39 H 8.800229 7.018372 9.686722 8.094075 9.376970 40 H 11.145377 10.239278 12.382388 11.570187 12.582162 41 H 11.211812 9.487221 12.145807 10.566716 11.856794 42 H 9.183079 8.533721 10.303088 9.726974 10.555366 43 H 2.918083 4.319908 4.253430 5.319745 5.296389 44 H 9.627886 8.173488 10.343164 8.998765 10.058164 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357897 3.258344 0.000000 34 H 9.988497 2.601624 1.779663 0.000000 35 H 8.253811 3.058795 4.256966 4.739253 0.000000 36 H 9.985145 2.498108 4.714013 4.523973 1.776346 37 H 9.041027 2.475312 4.855035 4.871368 1.774353 38 H 8.712697 4.031751 2.592358 3.460473 3.481579 39 H 10.525763 4.311677 4.524648 4.584618 3.532026 40 H 13.939636 4.492691 6.144238 4.648626 6.441872 41 H 13.001248 5.798418 6.596812 6.120343 5.549359 42 H 11.829099 4.890920 3.587056 2.544328 6.824866 43 H 6.630531 5.144576 4.654976 5.374497 5.920462 44 H 11.039499 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837093 5.912201 7.075679 6.696528 46 H 4.596277 5.570192 4.496251 6.015875 3.807027 47 H 2.674027 8.950328 7.709033 9.123488 8.187722 48 H 2.674470 8.045955 6.706693 8.351615 6.071849 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154010 4.697137 2.411792 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766566 2.499769 4.298834 42 H 6.393125 7.164719 4.507247 5.345638 4.643435 43 H 6.815850 5.598358 6.650638 8.331592 9.348623 44 H 7.243032 8.325244 3.664404 4.647506 7.102013 45 H 7.999401 6.733045 7.454286 9.302716 11.181023 46 H 5.516826 4.916977 4.383121 6.004447 9.485091 47 H 9.730304 8.526111 8.819261 10.742552 13.283888 48 H 7.835117 7.195716 6.452915 8.072281 11.914040 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773458 4.165658 9.284026 0.000000 45 H 11.648914 9.211004 2.254674 10.087540 0.000000 46 H 8.470176 7.992530 4.791079 7.437682 4.296215 47 H 13.195931 11.108650 4.702317 11.263240 2.453245 48 H 10.512151 10.144106 6.341852 8.983196 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497025702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 3054 1936. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000002936 -0.000002111 2 9 0.000000416 -0.000002115 -0.000000411 3 9 -0.000000397 0.000001373 0.000000414 4 8 -0.000000295 0.000001434 0.000000624 5 7 -0.000000017 -0.000000777 0.000002886 6 7 0.000000004 -0.000000222 -0.000001496 7 7 -0.000000238 0.000000239 0.000003794 8 7 -0.000000115 -0.000000892 0.000005296 9 7 -0.000000399 0.000002181 -0.000000793 10 6 -0.000000156 0.000000048 0.000000259 11 6 0.000000095 -0.000000306 -0.000001470 12 6 0.000000198 -0.000001194 0.000001352 13 6 -0.000000250 0.000000385 0.000000177 14 6 -0.000000134 0.000001007 -0.000002601 15 6 0.000000189 -0.000001058 -0.000001519 16 6 0.000000316 -0.000000611 -0.000000152 17 6 -0.000000210 0.000001860 0.000000872 18 6 0.000000342 -0.000001177 -0.000001530 19 6 0.000000139 -0.000000413 0.000000162 20 6 -0.000000404 0.000002267 0.000000583 21 6 0.000000471 -0.000001933 0.000003818 22 6 0.000000549 -0.000002662 -0.000001868 23 6 -0.000000255 0.000001075 0.000000399 24 6 0.000000183 -0.000000452 -0.000001448 25 6 -0.000000041 0.000000273 0.000004806 26 6 0.000000361 -0.000001298 -0.000001724 27 6 -0.000000182 0.000001099 -0.000001043 28 6 0.000000152 -0.000000619 -0.000001628 29 6 -0.000000250 0.000001771 -0.000000776 30 6 -0.000000095 0.000000931 -0.000001128 31 6 -0.000000420 0.000001558 -0.000000874 32 1 0.000000342 -0.000001240 -0.000001872 33 1 0.000000203 -0.000001381 0.000001368 34 1 0.000000466 -0.000002289 0.000000932 35 1 -0.000000323 0.000001899 -0.000002263 36 1 -0.000000192 0.000001478 -0.000002543 37 1 -0.000000024 0.000000654 -0.000003791 38 1 -0.000000311 0.000001415 0.000001737 39 1 -0.000000619 0.000002750 0.000000820 40 1 0.000000233 -0.000001296 -0.000000196 41 1 -0.000000730 0.000003373 0.000000911 42 1 0.000000451 -0.000002713 0.000003448 43 1 0.000000783 -0.000003579 -0.000002138 44 1 -0.000000420 0.000001200 0.000005837 45 1 0.000000546 -0.000002493 -0.000002111 46 1 -0.000000340 0.000001728 -0.000000762 47 1 0.000000292 -0.000001293 -0.000001800 48 1 -0.000000589 0.000002952 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005837 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000045 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.78344948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92499 A15 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96923 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00001 0.00001 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000428 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.353798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702384 2.570462 2 9 0 -3.564990 -1.114148 1.737639 3 9 0 -6.999111 -1.095548 -1.435111 4 8 0 -0.862147 0.280378 -1.255519 5 7 0 -2.126921 2.034445 0.725048 6 7 0 1.548472 -1.023548 0.234886 7 7 0 -1.823569 2.734417 -0.388079 8 7 0 -3.505453 3.733574 0.729294 9 7 0 8.645230 0.941950 -1.674396 10 6 0 -1.552603 -0.212132 -0.136566 11 6 0 -0.885711 -1.564394 0.263642 12 6 0 -1.427492 0.802195 1.023149 13 6 0 -3.028603 -0.454418 -0.474302 14 6 0 -0.803203 -2.516072 -0.930982 15 6 0 0.477795 -1.384767 0.873809 16 6 0 -3.962325 -0.889759 0.466363 17 6 0 -3.505777 -0.248716 -1.770251 18 6 0 2.649109 -0.969178 1.059426 19 6 0 -5.297607 -1.112362 0.175649 20 6 0 -4.837425 -0.458863 -2.113356 21 6 0 -3.131468 2.640562 1.374614 22 6 0 2.401407 -1.305578 2.367205 23 6 0 -5.712478 -0.887606 -1.128172 24 6 0 3.944243 -0.567407 0.492926 25 6 0 -2.680102 3.741447 -0.342113 26 6 0 5.121811 -0.587554 1.254824 27 6 0 4.012572 -0.150980 -0.844301 28 6 0 6.331134 -0.200213 0.703336 29 6 0 5.217076 0.238009 -1.407337 30 6 0 6.385632 0.216308 -0.634554 31 6 0 7.631317 0.616274 -1.208056 32 1 0 -1.529134 -2.009815 1.028756 33 1 0 -0.369347 1.031711 1.173130 34 1 0 -1.842788 0.403449 1.948669 35 1 0 -0.146168 -2.103384 -1.697942 36 1 0 -1.793772 -2.677202 -1.363966 37 1 0 -0.405046 -3.482898 -0.612468 38 1 0 -1.058661 1.234895 -1.317632 39 1 0 -2.798066 0.078608 -2.523540 40 1 0 -5.985819 -1.448887 0.941761 41 1 0 -5.195640 -0.296177 -3.123561 42 1 0 -3.545552 2.261339 2.298594 43 1 0 3.084231 -1.338220 3.204181 44 1 0 -2.700259 4.504330 -1.108336 45 1 0 5.100823 -0.914126 2.289247 46 1 0 3.102696 -0.136361 -1.433659 47 1 0 7.236265 -0.220381 1.300800 48 1 0 5.259415 0.560004 -2.442439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743882 4.675455 0.000000 4 O 4.600785 4.267208 6.291880 0.000000 5 N 5.063975 3.606525 6.180726 2.932413 0.000000 6 N 2.560063 5.330476 8.709492 3.119713 4.806255 7 N 5.921098 4.728920 6.523123 2.774724 1.349457 8 N 7.144583 4.951840 6.341192 4.780284 2.188015 9 N 9.346241 12.843637 15.778278 9.539568 11.090091 10 C 3.853442 2.894129 5.668430 1.404048 2.473728 11 C 2.831028 3.090943 6.362330 2.389893 3.834728 12 C 3.661536 2.958338 6.378668 2.405043 1.447931 13 C 5.010277 2.369735 4.135110 2.417386 2.906185 14 C 3.915791 4.088325 6.376622 2.815836 5.020146 15 C 1.747396 4.142892 7.830638 3.016983 4.300894 16 C 5.223972 1.350692 3.588875 3.734327 3.462166 17 C 6.250058 3.613554 3.610101 2.744753 3.652476 18 C 2.535534 6.252681 9.966285 4.387400 5.651904 19 C 6.530853 2.332762 2.343063 4.864286 4.500832 20 C 7.395905 4.108364 2.353353 4.133425 4.649726 21 C 5.945919 3.797048 6.067267 4.199748 1.341055 22 C 1.710911 6.002574 10.142557 5.127394 5.861585 23 C 7.490145 3.588300 1.338984 4.990602 4.982873 24 C 3.976184 7.631306 11.124445 5.184321 6.609277 25 C 7.062668 5.355857 6.576093 4.014756 2.087749 26 C 4.699993 8.716131 12.426205 6.546975 7.726555 27 C 4.971359 8.063099 11.067901 4.911013 6.703157 28 C 6.074219 9.991914 13.530337 7.470701 8.748306 29 C 6.288585 9.425704 12.288790 6.081266 7.855478 30 C 6.761531 10.315633 13.472683 7.274613 8.810090 31 C 8.186045 11.705929 14.731982 8.500235 10.048448 32 H 2.768397 2.334405 6.068540 3.302691 4.099466 33 H 3.268006 3.890439 7.435182 2.589534 2.072515 34 H 3.397302 2.305128 6.347017 3.353151 2.058671 35 H 4.379781 4.946731 6.931640 2.527981 5.188052 36 H 4.785265 3.898757 5.440795 3.102736 5.164744 37 H 3.825506 4.595566 7.061011 3.845088 5.932527 38 H 5.197568 4.597213 6.382297 0.976513 2.439877 39 H 6.458077 4.490934 4.495786 2.323010 3.850852 40 H 6.934181 2.570191 2.607898 5.836986 5.203043 41 H 8.351363 5.192241 2.596606 4.754068 5.446157 42 H 5.850931 3.421836 6.093957 4.874073 2.130738 43 H 2.446363 6.812716 11.102059 6.171116 6.684091 44 H 7.997401 6.357251 7.067216 4.608914 3.128953 45 H 4.430974 8.685655 12.661444 7.039120 7.961223 46 H 4.901270 7.447902 10.147243 3.990662 6.059810 47 H 6.773856 10.846970 14.522295 8.507044 9.648055 48 H 7.112380 9.906864 12.410762 6.241833 8.170979 6 7 8 9 10 6 N 0.000000 7 N 5.087342 0.000000 8 N 6.958219 2.252903 0.000000 9 N 7.607399 10.698753 12.696850 0.000000 10 C 3.226923 2.969652 4.486863 10.377506 0.000000 11 C 2.493709 4.447932 5.928605 10.043734 1.559975 12 C 3.579254 2.425268 3.605171 10.428615 1.545785 13 C 4.666527 3.410016 4.383527 11.818141 1.533410 14 C 3.019479 5.376200 7.008334 10.088780 2.549673 15 C 1.298095 4.884293 6.487262 8.866451 2.553124 16 C 5.517278 4.294065 4.653287 12.918531 2.574774 17 C 5.492392 3.693142 4.701740 12.209580 2.546597 18 C 1.376308 5.984709 7.752645 6.861462 4.433722 19 C 6.846912 5.213870 5.196291 14.214274 3.864318 20 C 6.827356 4.717727 5.237494 13.562336 3.841697 21 C 6.051984 2.196928 1.323246 12.283011 3.593653 22 C 2.313833 6.462474 7.935162 7.769894 4.806109 23 C 7.389032 5.365668 5.447609 14.484109 4.329446 24 C 2.452421 6.704168 8.605364 5.392098 5.544168 25 C 6.396791 1.322826 1.352472 11.742031 4.116344 26 C 3.741539 7.872289 9.663230 4.830548 6.828229 27 C 2.828040 6.526424 8.607361 4.831674 5.610330 28 C 4.875570 8.735126 10.594046 3.509015 7.928359 29 C 4.212728 7.539339 9.636736 3.509857 6.902611 30 C 5.068657 8.590262 10.586066 2.591064 7.965370 31 C 6.463134 9.723876 11.725977 1.162565 9.283250 32 H 3.327853 4.960025 6.081286 10.933326 2.142472 33 H 2.963515 2.729716 4.163198 9.454050 2.159292 34 H 4.058819 3.300632 3.916767 11.109235 2.193479 35 H 2.788131 5.285238 7.158656 9.303940 2.827152 36 H 4.057276 5.498988 6.957704 11.052936 2.764280 37 H 3.253098 6.381032 7.968082 10.129880 3.498754 38 H 3.782594 1.922946 4.052172 9.714865 1.932041 39 H 5.264604 3.544455 4.943694 11.507191 2.708017 40 H 7.579322 6.049201 5.749371 15.054168 4.727130 41 H 7.569100 5.295113 5.825815 13.971497 4.711786 42 H 6.403004 3.226026 2.152159 12.889554 4.002488 43 H 3.357721 7.319645 8.675949 7.741085 5.824851 44 H 7.100239 2.102367 2.149253 11.905087 4.950401 45 H 4.105067 8.272071 9.904674 5.631901 7.116561 46 H 2.446785 5.796783 7.957537 5.651584 4.833218 47 H 5.842280 9.678003 11.460579 3.491130 8.905632 48 H 4.842190 7.688766 9.846540 3.492781 7.233037 11 12 13 14 15 11 C 0.000000 12 C 2.543840 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067797 0.000000 15 C 1.504566 2.904346 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818051 4.486169 17 C 3.568259 3.636861 1.396241 3.626180 4.914317 18 C 3.671853 4.444970 5.903704 4.274701 2.218507 19 C 4.435866 4.400179 2.450246 4.836807 5.823822 20 C 4.742190 4.801622 2.440974 4.680284 6.167011 21 C 4.894828 2.531136 3.606656 6.109620 5.429628 22 C 3.911152 4.572708 6.187378 4.755299 2.436552 23 C 5.068813 5.083769 2.796136 5.176076 6.524919 24 C 4.937106 5.568886 7.040518 5.325698 3.581817 25 C 5.633713 3.474503 4.212387 6.559425 6.142381 26 C 6.166602 6.699138 8.332878 6.603236 4.727325 27 C 5.217131 5.830113 7.057416 5.365899 4.119318 28 C 7.357797 7.829648 9.436956 7.676781 5.974429 29 C 6.579121 7.097595 8.327138 6.637442 5.504345 30 C 7.539899 8.008505 9.439458 7.696306 6.304057 31 C 8.914088 9.331391 10.738653 9.001638 7.714350 32 H 1.094437 2.813852 2.631892 2.150312 2.107714 33 H 2.798850 1.093089 3.463273 4.147564 2.578102 34 H 2.761833 1.089980 2.830704 4.230453 3.120600 35 H 2.164542 4.181927 3.539042 1.090978 2.742197 36 H 2.170719 4.235408 2.693897 1.093006 3.440645 37 H 2.163160 4.699219 4.009219 1.093038 2.718562 38 H 3.219683 2.408842 2.728672 3.779485 3.745095 39 H 3.758316 3.870536 2.129938 3.639791 4.941125 40 H 5.146289 5.084519 3.426270 5.612981 6.464289 41 H 5.626456 5.709690 3.426319 5.387841 7.025088 42 H 5.084489 2.870895 3.915549 6.385475 5.613504 43 H 4.945540 5.449213 7.188817 5.796470 3.496614 44 H 6.481074 4.457462 5.009889 7.274360 6.979283 45 H 6.353308 6.867872 8.598611 6.913295 4.857711 46 H 4.563715 5.238262 6.214045 4.601278 3.711203 47 H 8.297503 8.728312 10.419850 8.653560 6.871319 48 H 7.042621 7.535495 8.578686 6.964344 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638455 6.812397 0.000000 19 C 1.384575 2.782637 7.996991 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738771 4.286981 6.822362 4.496011 4.968165 22 C 6.654561 7.289055 1.372883 8.007189 8.555294 23 C 2.367611 2.385367 8.643400 1.386571 1.385686 24 C 7.913181 7.792710 1.469597 9.263339 9.160906 25 C 4.872966 4.317721 7.249468 5.538851 5.043208 26 C 9.123295 9.148834 2.509596 10.488295 10.514161 27 C 8.115578 7.575784 2.480455 9.415094 8.945823 28 C 10.319250 10.143264 3.778282 11.676391 11.521171 29 C 9.436313 8.743956 3.759877 10.718578 10.103321 30 C 10.464970 9.967247 4.270427 11.786427 11.340182 31 C 11.810349 11.184772 5.698906 13.117161 12.547710 32 H 2.737011 3.852665 4.305993 3.966687 4.819037 33 H 4.135342 4.487781 3.623197 5.466239 5.743390 34 H 2.891722 4.125677 4.780376 4.168580 5.119715 35 H 4.551939 3.838228 4.086940 5.570439 4.988478 36 H 3.353756 2.998929 5.341289 4.134731 3.840110 37 H 4.532381 4.627627 4.294401 5.493426 5.571664 38 H 4.015974 2.897299 4.925028 5.070322 4.216758 39 H 3.351529 1.084177 6.603576 3.866747 2.148513 40 H 2.152477 3.866009 8.649043 1.083426 3.410674 41 H 3.842000 2.165488 8.915739 3.400197 1.084112 42 H 3.668813 4.780947 7.095464 4.354131 5.341698 43 H 7.573025 8.328277 2.219346 8.915057 9.581342 44 H 5.759226 4.866049 7.954510 6.319973 5.496438 45 H 9.244682 9.539175 2.743427 10.612915 10.879291 46 H 7.354740 6.617993 2.667358 8.608574 7.975683 47 H 11.249567 11.172449 4.654133 12.615845 12.549396 48 H 9.777700 8.828049 4.627651 11.004631 10.153451 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037213 8.844630 0.000000 24 C 7.818831 2.537353 9.797078 0.000000 25 C 2.088739 7.657323 5.589394 7.946411 0.000000 26 C 8.862939 3.025483 11.097320 1.402697 9.064232 27 C 7.984585 3.773953 9.757038 1.402233 7.758548 28 C 9.902598 4.408293 12.201455 2.424119 9.891007 29 C 9.121935 4.955585 10.990909 2.424829 8.704837 30 C 10.024417 5.215433 12.158393 2.801035 9.731374 31 C 11.251909 6.620269 13.428510 4.229533 10.809344 32 H 4.930831 4.211478 4.838601 5.685553 6.023373 33 H 3.202859 3.816518 6.126077 4.650474 3.870171 34 H 2.644789 4.594468 5.109625 6.045782 4.134127 35 H 6.391998 4.863338 5.725954 4.887801 6.513151 36 H 6.129263 5.779491 4.314454 6.389374 6.559636 37 H 6.991325 4.636309 5.930457 5.351477 7.578926 38 H 3.677039 5.657216 5.118487 5.617425 3.140622 39 H 4.676576 7.271168 3.372597 7.414522 4.264848 40 H 5.005824 8.508700 2.162030 9.979208 6.286149 41 H 5.754895 9.427753 2.144409 9.833108 5.510607 42 H 1.081210 6.934978 5.133629 8.207270 3.148501 43 H 7.603481 1.080668 9.816029 2.946977 8.462077 44 H 3.134424 8.477111 6.176312 8.510932 1.081432 45 H 9.013488 2.728765 11.340500 2.164408 9.441462 46 H 7.379870 4.038000 8.852399 2.146097 7.047667 47 H 10.755478 5.068601 13.191475 3.407417 10.804146 48 H 9.450160 5.897565 11.144743 3.408387 8.807319 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788859 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805071 6.137924 8.072445 7.516555 8.388428 33 H 5.725514 4.966890 6.828967 6.204587 7.040052 34 H 7.068886 6.511015 8.290251 7.818684 8.626410 35 H 6.226409 4.672869 7.165448 5.859263 7.012573 36 H 7.684398 6.353383 8.742042 7.592912 8.706726 37 H 6.512753 5.538120 7.608120 6.788610 7.732912 38 H 6.938090 5.278456 7.794416 6.355054 7.544641 39 H 8.800242 7.018358 9.686732 8.094061 9.376968 40 H 11.145373 10.239258 12.382381 11.570165 12.582147 41 H 11.211822 9.487217 12.145817 10.566713 11.856798 42 H 9.183073 8.533599 10.303059 9.726842 10.555279 43 H 2.918085 4.319903 4.253430 5.319739 5.296384 44 H 9.627907 8.173355 10.343160 8.998616 10.058082 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147429 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357826 3.258347 0.000000 34 H 9.988437 2.601627 1.779663 0.000000 35 H 8.253836 3.058795 4.256957 4.739251 0.000000 36 H 9.985168 2.498110 4.714009 4.523977 1.776346 37 H 9.041077 2.475310 4.855031 4.871367 1.774353 38 H 8.712658 4.031752 2.592361 3.460473 3.481578 39 H 10.525760 4.311671 4.524650 4.584619 3.532034 40 H 13.939619 4.492688 6.144237 4.648625 6.441887 41 H 13.001252 5.798410 6.596814 6.120344 5.549374 42 H 11.829000 4.890929 3.587051 2.544329 6.824875 43 H 6.630526 5.144575 4.654991 5.374499 5.920453 44 H 11.039402 6.955054 4.764171 5.186305 7.108650 45 H 4.580028 6.837083 5.912255 7.075714 6.696487 46 H 4.596277 5.570203 4.496089 6.015758 3.807117 47 H 2.674026 8.950324 7.709044 9.123491 8.187702 48 H 2.674469 8.045965 6.706549 8.351504 6.071922 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980834 4.814773 0.000000 39 H 3.153999 4.697134 2.411793 0.000000 40 H 4.939473 6.139857 6.048506 4.950082 0.000000 41 H 4.509786 6.277784 4.766566 2.499770 4.298834 42 H 6.393143 7.164728 4.507250 5.345655 4.643455 43 H 6.815846 5.598349 6.650659 8.331603 9.348615 44 H 7.243029 8.325245 3.664404 4.647514 7.102013 45 H 7.999365 6.732989 7.454335 9.302736 11.181025 46 H 5.516895 4.917105 4.383001 6.004419 9.485064 47 H 9.730288 8.526092 8.819286 10.742568 13.283886 48 H 7.835180 7.195830 6.452809 8.072256 11.914014 41 42 43 44 45 41 H 0.000000 42 H 6.217994 0.000000 43 H 10.472939 7.598088 0.000000 44 H 5.773467 4.165658 9.284047 0.000000 45 H 11.648928 9.211052 2.254685 10.087622 0.000000 46 H 8.470164 7.992364 4.791071 7.437481 4.296215 47 H 13.195945 11.108650 4.702319 11.263274 2.453247 48 H 10.512143 10.143933 6.341844 8.982981 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758336 0.0625087 0.0596649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1505123453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2048 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000002874 -0.000001724 2 9 0.000000504 -0.000002147 -0.000000194 3 9 -0.000000095 0.000001429 0.000000464 4 8 -0.000000264 0.000001410 0.000000616 5 7 0.000000392 -0.000001075 0.000002833 6 7 0.000000053 -0.000000287 -0.000001279 7 7 -0.000000210 0.000000552 0.000003547 8 7 0.000000214 -0.000000990 0.000005010 9 7 -0.000000378 0.000002159 -0.000000795 10 6 0.000000100 0.000000183 0.000000173 11 6 0.000000184 -0.000000432 -0.000001562 12 6 0.000000196 -0.000001372 0.000001314 13 6 0.000000239 0.000000460 0.000000604 14 6 -0.000000132 0.000001099 -0.000002545 15 6 0.000000415 -0.000000946 -0.000001897 16 6 -0.000000089 -0.000000752 0.000000040 17 6 -0.000000742 0.000001928 0.000000123 18 6 0.000000356 -0.000001052 -0.000001638 19 6 -0.000000179 -0.000000378 -0.000000299 20 6 -0.000000514 0.000002193 0.000000791 21 6 -0.000000124 -0.000001451 0.000003813 22 6 0.000000529 -0.000002707 -0.000002124 23 6 -0.000000154 0.000001044 0.000000519 24 6 -0.000000057 -0.000000487 -0.000001500 25 6 -0.000000283 0.000000241 0.000005078 26 6 0.000000247 -0.000001273 -0.000001743 27 6 -0.000000155 0.000001017 -0.000000879 28 6 0.000000246 -0.000000556 -0.000001699 29 6 -0.000000310 0.000001728 -0.000000790 30 6 -0.000000148 0.000000887 -0.000001052 31 6 -0.000000328 0.000001610 -0.000000939 32 1 0.000000195 -0.000001299 -0.000001804 33 1 0.000000281 -0.000001393 0.000001330 34 1 0.000000395 -0.000002334 0.000001073 35 1 -0.000000311 0.000001913 -0.000002273 36 1 -0.000000282 0.000001450 -0.000002575 37 1 -0.000000006 0.000000660 -0.000003788 38 1 -0.000000376 0.000001413 0.000001799 39 1 -0.000000529 0.000002802 0.000000799 40 1 0.000000350 -0.000001278 -0.000000190 41 1 -0.000000642 0.000003378 0.000001012 42 1 0.000000436 -0.000002859 0.000003592 43 1 0.000000765 -0.000003592 -0.000002108 44 1 -0.000000391 0.000001100 0.000005922 45 1 0.000000558 -0.000002467 -0.000002070 46 1 -0.000000314 0.000001700 -0.000000756 47 1 0.000000284 -0.000001269 -0.000001793 48 1 -0.000000565 0.000002913 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005922 RMS 0.000001601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000069 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -2.27D-12 DEPred=-2.35D-11 R= 9.66D-02 Trust test= 9.66D-02 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.79668515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44661 0.55339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 0.00000 1.90820 A14 1.92499 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 -0.00000 0.00000 0.00000 1.94124 A16 1.96923 -0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 0.00000 -0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 -0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12375 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 -0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 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2.10987 A73 2.07317 -0.00000 -0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 -0.00000 -0.00000 0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 -0.00000 -0.00000 0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 -0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 -0.00000 0.00000 2.09614 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 -0.00000 -0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 -0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D5 -2.80787 0.00000 0.00000 -0.00000 0.00000 -2.80787 D6 -0.72787 -0.00000 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0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.829017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702347 2.570467 2 9 0 -3.564996 -1.114169 1.737628 3 9 0 -6.999099 -1.095559 -1.435141 4 8 0 -0.862145 0.280406 -1.255500 5 7 0 -2.126944 2.034444 0.725075 6 7 0 1.548478 -1.023542 0.234884 7 7 0 -1.823588 2.734432 -0.388041 8 7 0 -3.505496 3.733557 0.729323 9 7 0 8.645250 0.941884 -1.674421 10 6 0 -1.552604 -0.212120 -0.136557 11 6 0 -0.885706 -1.564382 0.263641 12 6 0 -1.427507 0.802197 1.023168 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803193 -2.516050 -0.930990 15 6 0 0.477800 -1.384751 0.873808 16 6 0 -3.962325 -0.889769 0.466351 17 6 0 -3.505769 -0.248698 -1.770253 18 6 0 2.649114 -0.969164 1.059425 19 6 0 -5.297605 -1.112378 0.175628 20 6 0 -4.837414 -0.458851 -2.113367 21 6 0 -3.131506 2.640542 1.374635 22 6 0 2.401409 -1.305547 2.367208 23 6 0 -5.712469 -0.887611 -1.128192 24 6 0 3.944251 -0.567406 0.492922 25 6 0 -2.680133 3.741451 -0.342075 26 6 0 5.121811 -0.587507 1.254833 27 6 0 4.012591 -0.151042 -0.844325 28 6 0 6.331137 -0.200183 0.703339 29 6 0 5.217098 0.237929 -1.407366 30 6 0 6.385645 0.216275 -0.634570 31 6 0 7.631334 0.616223 -1.208078 32 1 0 -1.529126 -2.009811 1.028751 33 1 0 -0.369364 1.031720 1.173157 34 1 0 -1.842804 0.403440 1.948683 35 1 0 -0.146163 -2.103352 -1.697949 36 1 0 -1.793761 -2.677186 -1.363973 37 1 0 -0.405027 -3.482875 -0.612484 38 1 0 -1.058665 1.234922 -1.317605 39 1 0 -2.798057 0.078638 -2.523535 40 1 0 -5.985817 -1.448916 0.941733 41 1 0 -5.195625 -0.296157 -3.123573 42 1 0 -3.545596 2.261304 2.298607 43 1 0 3.084231 -1.338184 3.204185 44 1 0 -2.700290 4.504342 -1.108290 45 1 0 5.100814 -0.914025 2.289273 46 1 0 3.102721 -0.136458 -1.433693 47 1 0 7.236260 -0.220313 1.300815 48 1 0 5.259445 0.559876 -2.442483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600769 4.267208 6.291880 0.000000 5 N 5.063953 3.606525 6.180724 2.932413 0.000000 6 N 2.560063 5.330485 8.709492 3.119716 4.806277 7 N 5.921073 4.728921 6.523125 2.774725 1.349457 8 N 7.144562 4.951835 6.341178 4.780281 2.188015 9 N 9.346242 12.843658 15.778279 9.539581 11.090150 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661516 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915801 4.088319 6.376614 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016978 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613554 3.610100 2.744754 3.652473 18 C 2.535535 6.252691 9.966286 4.387396 5.651918 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133425 4.649724 21 C 5.945900 3.797042 6.067254 4.199744 1.341055 22 C 1.710911 6.002581 10.142559 5.127382 5.861580 23 C 7.490146 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631319 11.124445 5.184323 6.609306 25 C 7.062644 5.355855 6.576088 4.014755 2.087749 26 C 4.699993 8.716139 12.426204 6.546967 7.726559 27 C 4.971360 8.063121 11.067904 4.911035 6.703227 28 C 6.074220 9.991925 13.530336 7.470697 8.748323 29 C 6.288586 9.425727 12.288793 6.081288 7.855553 30 C 6.761532 10.315652 13.472684 7.274623 8.810139 31 C 8.186046 11.705949 14.731983 8.500247 10.048503 32 H 2.768400 2.334405 6.068544 3.302691 4.099464 33 H 3.267980 3.890440 7.435181 2.589533 2.072515 34 H 3.397285 2.305130 6.347018 3.353151 2.058671 35 H 4.379792 4.946725 6.931626 2.527982 5.188052 36 H 4.785273 3.898746 5.440786 3.102745 5.164744 37 H 3.825524 4.595563 7.061008 3.845089 5.932527 38 H 5.197548 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323011 3.850849 40 H 6.934185 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446154 42 H 5.850915 3.421825 6.093939 4.874069 2.130738 43 H 2.446362 6.812723 11.102062 6.171103 6.684082 44 H 7.997376 6.357250 7.067212 4.608914 3.128953 45 H 4.430974 8.685657 12.661442 7.039103 7.961198 46 H 4.901271 7.447929 10.147248 3.990701 6.059908 47 H 6.773856 10.846978 14.522292 8.507035 9.648057 48 H 7.112381 9.906892 12.410766 6.241866 8.171078 6 7 8 9 10 6 N 0.000000 7 N 5.087361 0.000000 8 N 6.958242 2.252903 0.000000 9 N 7.607399 10.698812 12.696931 0.000000 10 C 3.226931 2.969654 4.486859 10.377523 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579275 2.425268 3.605171 10.428660 1.545785 13 C 4.666531 3.410017 4.383518 11.818152 1.533410 14 C 3.019470 5.376203 7.008329 10.088760 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653278 12.918545 2.574774 17 C 5.492392 3.693143 4.701728 12.209584 2.546597 18 C 1.376308 5.984718 7.752663 6.861462 4.433726 19 C 6.846916 5.213872 5.196280 14.214284 3.864318 20 C 6.827356 4.717728 5.237479 13.562336 3.841697 21 C 6.052008 2.196928 1.323246 12.283084 3.593649 22 C 2.313833 6.462463 7.935160 7.769895 4.806104 23 C 7.389033 5.365670 5.447595 14.484112 4.329446 24 C 2.452421 6.704193 8.605400 5.392098 5.544176 25 C 6.396811 1.322826 1.352472 11.742104 4.116343 26 C 3.741541 7.872285 9.663238 4.830548 6.828228 27 C 2.828038 6.526496 8.607446 4.831674 5.610354 28 C 4.875571 8.735137 10.594071 3.509015 7.928363 29 C 4.212727 7.539417 9.636831 3.509857 6.902635 30 C 5.068657 8.590309 10.586131 2.591064 7.965384 31 C 6.463134 9.723930 11.726051 1.162565 9.283266 32 H 3.327852 4.960026 6.081281 10.933324 2.142472 33 H 2.963542 2.729714 4.163200 9.454102 2.159292 34 H 4.058840 3.300632 3.916767 11.109279 2.193480 35 H 2.788125 5.285240 7.158650 9.303922 2.827150 36 H 4.057270 5.498994 6.957697 11.052918 2.764282 37 H 3.253081 6.381034 7.968077 10.129843 3.498754 38 H 3.782602 1.922947 4.052169 9.714893 1.932041 39 H 5.264603 3.544455 4.943682 11.507192 2.708017 40 H 7.579326 6.049203 5.749361 15.054179 4.727129 41 H 7.569098 5.295114 5.825799 13.971492 4.711786 42 H 6.403028 3.226026 2.152159 12.889630 4.002482 43 H 3.357720 7.319630 8.675944 7.741088 5.824845 44 H 7.100258 2.102367 2.149253 11.905162 4.950401 45 H 4.105070 8.272037 9.904648 5.631900 7.116551 46 H 2.446781 5.796889 7.957650 5.651584 4.833254 47 H 5.842282 9.677996 11.460586 3.491130 8.905630 48 H 4.842187 7.688874 9.846665 3.492781 7.233069 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486171 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444983 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531136 3.606647 6.109614 5.429631 22 C 3.911152 4.572704 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176069 6.524920 24 C 4.937105 5.568910 7.040523 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166603 6.699142 8.332877 6.603240 4.727326 27 C 5.217128 5.830169 7.057431 5.365869 4.119317 28 C 7.357798 7.829662 9.436958 7.676779 5.974430 29 C 6.579118 7.097653 8.327154 6.637413 5.504344 30 C 7.539898 8.008543 9.439467 7.696289 6.304057 31 C 8.914087 9.331433 10.738664 9.001620 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578106 34 H 2.761834 1.089980 2.830704 4.230453 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235409 2.693894 1.093006 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745091 39 H 3.758317 3.870536 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612972 6.464292 41 H 5.626456 5.709689 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915537 6.385467 5.613509 43 H 4.945540 5.449206 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353312 6.867854 8.598604 6.913312 4.857714 46 H 4.563711 5.238341 6.214068 4.601232 3.711201 47 H 8.297505 8.728315 10.419848 8.653565 6.871320 48 H 7.042617 7.535568 8.578707 6.964303 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286969 6.822382 4.496000 4.968151 22 C 6.654565 7.289051 1.372883 8.007193 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913189 7.792710 1.469597 9.263345 9.160905 25 C 4.872963 4.317715 7.249480 5.538848 5.043201 26 C 9.123299 9.148829 2.509596 10.488298 10.514157 27 C 8.115594 7.575792 2.480455 9.415106 8.945827 28 C 10.319256 10.143260 3.778283 11.676395 11.521167 29 C 9.436330 8.743964 3.759877 10.718590 10.103324 30 C 10.464982 9.967250 4.270427 11.786436 11.340181 31 C 11.810362 11.184775 5.698906 13.117170 12.547710 32 H 2.737014 3.852670 4.305993 3.966691 4.819041 33 H 4.135343 4.487780 3.623214 5.466240 5.743389 34 H 2.891723 4.125678 4.780393 4.168582 5.119715 35 H 4.551930 3.838218 4.086938 5.570427 4.988466 36 H 3.353746 2.998931 5.341286 4.134720 3.840107 37 H 4.532378 4.627627 4.294392 5.493422 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668799 4.780933 7.095487 4.354114 5.341681 43 H 7.573029 8.328272 2.219346 8.915062 9.581339 44 H 5.759224 4.866044 7.954520 6.319971 5.496433 45 H 9.244681 9.539166 2.743429 10.612915 10.879284 46 H 7.354762 6.618007 2.667358 8.608589 7.975691 47 H 11.249569 11.172442 4.654133 12.615847 12.549389 48 H 9.777721 8.828062 4.627650 11.004646 10.153457 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037200 8.844631 0.000000 24 C 7.818867 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589388 7.946441 0.000000 26 C 8.862950 3.025482 11.097319 1.402697 9.064232 27 C 7.984663 3.773954 9.757044 1.402233 7.758628 28 C 9.902624 4.408293 12.201455 2.424119 9.891023 29 C 9.122021 4.955586 10.990915 2.424830 8.704927 30 C 10.024477 5.215434 12.158396 2.801036 9.731431 31 C 11.251977 6.620270 13.428513 4.229534 10.809410 32 H 4.930826 4.211479 4.838605 5.685552 6.023371 33 H 3.202862 3.816511 6.126076 4.650505 3.870171 34 H 2.644789 4.594469 5.109626 6.045808 4.134127 35 H 6.391992 4.863344 5.725941 4.887794 6.513149 36 H 6.129254 5.779494 4.314445 6.389367 6.559636 37 H 6.991321 4.636314 5.930454 5.351458 7.578925 38 H 3.677036 5.657202 5.118488 5.617434 3.140621 39 H 4.676566 7.271161 3.372597 7.414520 4.264841 40 H 5.005814 8.508707 2.162030 9.979216 6.286146 41 H 5.754882 9.427749 2.144408 9.833104 5.510600 42 H 1.081211 6.934984 5.133611 8.207309 3.148502 43 H 7.603480 1.080668 9.816030 2.946978 8.462065 44 H 3.134424 8.477100 6.176308 8.510960 1.081432 45 H 9.013468 2.728764 11.340497 2.164408 9.441429 46 H 7.379974 4.038001 8.852409 2.146097 7.047780 47 H 10.755488 5.068601 13.191473 3.407417 10.804143 48 H 9.450271 5.897567 11.144751 3.408387 8.807442 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805073 6.137920 8.072446 7.516552 8.388427 33 H 5.725519 4.966960 6.828984 6.204657 7.040098 34 H 7.068894 6.511067 8.290269 7.818739 8.626448 35 H 6.226416 4.672839 7.165448 5.859233 7.012558 36 H 7.684402 6.353359 8.742042 7.592887 8.706712 37 H 6.512754 5.538069 7.608112 6.788558 7.732880 38 H 6.938081 5.278497 7.794415 6.355096 7.544663 39 H 8.800234 7.018364 9.686725 8.094067 9.376968 40 H 11.145378 10.239270 12.382387 11.570178 12.582157 41 H 11.211815 9.487216 12.145810 10.566712 11.856793 42 H 9.183089 8.533676 10.303089 9.726926 10.555341 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627904 8.173436 10.343173 8.998709 10.058139 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357876 3.258345 0.000000 34 H 9.988479 2.601624 1.779663 0.000000 35 H 8.253819 3.058795 4.256963 4.739252 0.000000 36 H 9.985152 2.498109 4.714012 4.523974 1.776346 37 H 9.041042 2.475312 4.855034 4.871368 1.774353 38 H 8.712684 4.031751 2.592359 3.460473 3.481579 39 H 10.525760 4.311675 4.524649 4.584619 3.532027 40 H 13.939630 4.492691 6.144238 4.648626 6.441876 41 H 13.001247 5.798415 6.596812 6.120344 5.549362 42 H 11.829070 4.890921 3.587055 2.544328 6.824868 43 H 6.630528 5.144576 4.654980 5.374497 5.920460 44 H 11.039469 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837088 5.912232 7.075702 6.696507 46 H 4.596277 5.570197 4.496186 6.015827 3.807066 47 H 2.674027 8.950325 7.709047 9.123498 8.187710 48 H 2.674469 8.045959 6.706637 8.351572 6.071879 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154007 4.697136 2.411793 0.000000 40 H 4.939459 6.139853 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298834 42 H 6.393129 7.164720 4.507247 5.345643 4.643438 43 H 6.815849 5.598356 6.650643 8.331595 9.348622 44 H 7.243032 8.325245 3.664404 4.647508 7.102012 45 H 7.999382 6.733014 7.454309 9.302724 11.181027 46 H 5.516856 4.917031 4.383069 6.004432 9.485079 47 H 9.730293 8.526096 8.819276 10.742558 13.283890 48 H 7.835143 7.195761 6.452872 8.072268 11.914029 41 42 43 44 45 41 H 0.000000 42 H 6.217976 0.000000 43 H 10.472934 7.598092 0.000000 44 H 5.773461 4.165658 9.284032 0.000000 45 H 11.648919 9.211038 2.254680 10.087585 0.000000 46 H 8.470168 7.992462 4.791075 7.437598 4.296215 47 H 13.195936 11.108666 4.702318 11.263268 2.453246 48 H 10.512144 10.144040 6.341848 8.983111 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500282580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2548 972. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002939 -0.000001993 2 9 0.000000420 -0.000002118 -0.000000411 3 9 -0.000000300 0.000001386 0.000000437 4 8 -0.000000277 0.000001388 0.000000607 5 7 0.000000193 -0.000000991 0.000002874 6 7 0.000000137 -0.000000225 -0.000001374 7 7 -0.000000185 0.000000376 0.000003597 8 7 0.000000151 -0.000000962 0.000005039 9 7 -0.000000401 0.000002186 -0.000000790 10 6 -0.000000015 0.000000068 0.000000176 11 6 0.000000120 -0.000000363 -0.000001459 12 6 0.000000197 -0.000001227 0.000001329 13 6 -0.000000103 0.000000428 0.000000269 14 6 -0.000000138 0.000001000 -0.000002586 15 6 0.000000250 -0.000001011 -0.000001617 16 6 0.000000165 -0.000000704 0.000000092 17 6 -0.000000421 0.000001884 0.000000567 18 6 0.000000284 -0.000001145 -0.000001607 19 6 0.000000076 -0.000000394 0.000000039 20 6 -0.000000447 0.000002236 0.000000685 21 6 0.000000147 -0.000001614 0.000003842 22 6 0.000000606 -0.000002642 -0.000002013 23 6 -0.000000216 0.000001095 0.000000340 24 6 0.000000105 -0.000000470 -0.000001435 25 6 -0.000000301 0.000000297 0.000005102 26 6 0.000000267 -0.000001304 -0.000001763 27 6 -0.000000195 0.000001067 -0.000000938 28 6 0.000000147 -0.000000665 -0.000001488 29 6 -0.000000415 0.000001761 -0.000000845 30 6 -0.000000164 0.000000898 -0.000001088 31 6 -0.000000203 0.000001623 -0.000000979 32 1 0.000000290 -0.000001246 -0.000001850 33 1 0.000000256 -0.000001374 0.000001362 34 1 0.000000413 -0.000002328 0.000001011 35 1 -0.000000304 0.000001923 -0.000002283 36 1 -0.000000230 0.000001478 -0.000002553 37 1 -0.000000025 0.000000668 -0.000003786 38 1 -0.000000346 0.000001455 0.000001752 39 1 -0.000000571 0.000002766 0.000000834 40 1 0.000000258 -0.000001295 -0.000000184 41 1 -0.000000695 0.000003374 0.000000955 42 1 0.000000442 -0.000002788 0.000003530 43 1 0.000000765 -0.000003583 -0.000002134 44 1 -0.000000383 0.000001122 0.000005881 45 1 0.000000561 -0.000002479 -0.000002118 46 1 -0.000000306 0.000001723 -0.000000759 47 1 0.000000322 -0.000001281 -0.000001800 48 1 -0.000000563 0.000002952 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005881 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000024 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= 4.64D-11 DEPred=-2.83D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.22338963D-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: 0.67487 0.32513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -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 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.796312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702344 2.570470 2 9 0 -3.564996 -1.114165 1.737630 3 9 0 -6.999099 -1.095561 -1.435141 4 8 0 -0.862144 0.280403 -1.255501 5 7 0 -2.126943 2.034445 0.725071 6 7 0 1.548478 -1.023543 0.234885 7 7 0 -1.823587 2.734431 -0.388047 8 7 0 -3.505495 3.733559 0.729315 9 7 0 8.645248 0.941889 -1.674421 10 6 0 -1.552604 -0.212121 -0.136556 11 6 0 -0.885706 -1.564382 0.263644 12 6 0 -1.427507 0.802198 1.023167 13 6 0 -3.028601 -0.454412 -0.474303 14 6 0 -0.803194 -2.516052 -0.930986 15 6 0 0.477800 -1.384750 0.873811 16 6 0 -3.962325 -0.889768 0.466353 17 6 0 -3.505769 -0.248702 -1.770253 18 6 0 2.649114 -0.969164 1.059426 19 6 0 -5.297605 -1.112378 0.175629 20 6 0 -4.837414 -0.458856 -2.113367 21 6 0 -3.131506 2.640544 1.374630 22 6 0 2.401409 -1.305545 2.367209 23 6 0 -5.712469 -0.887614 -1.128192 24 6 0 3.944251 -0.567406 0.492922 25 6 0 -2.680131 3.741450 -0.342082 26 6 0 5.121814 -0.587526 1.254828 27 6 0 4.012587 -0.151023 -0.844318 28 6 0 6.331140 -0.200201 0.703334 29 6 0 5.217093 0.237950 -1.407360 30 6 0 6.385645 0.216277 -0.634569 31 6 0 7.631333 0.616226 -1.208077 32 1 0 -1.529126 -2.009810 1.028755 33 1 0 -0.369364 1.031721 1.173155 34 1 0 -1.842805 0.403443 1.948682 35 1 0 -0.146164 -2.103355 -1.697945 36 1 0 -1.793762 -2.677189 -1.363967 37 1 0 -0.405028 -3.482877 -0.612478 38 1 0 -1.058664 1.234919 -1.317607 39 1 0 -2.798057 0.078633 -2.523535 40 1 0 -5.985817 -1.448914 0.941735 41 1 0 -5.195624 -0.296163 -3.123573 42 1 0 -3.545597 2.261308 2.298602 43 1 0 3.084232 -1.338179 3.204186 44 1 0 -2.700289 4.504340 -1.108298 45 1 0 5.100821 -0.914062 2.289262 46 1 0 3.102714 -0.136424 -1.433682 47 1 0 7.236267 -0.220347 1.300805 48 1 0 5.259438 0.559912 -2.442472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600770 4.267208 6.291880 0.000000 5 N 5.063954 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709492 3.119716 4.806276 7 N 5.921074 4.728922 6.523126 2.774725 1.349457 8 N 7.144563 4.951835 6.341178 4.780280 2.188015 9 N 9.346241 12.843657 15.778278 9.539579 11.090146 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834729 12 C 3.661516 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915801 4.088319 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830638 3.016978 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252692 9.966286 4.387396 5.651919 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649724 21 C 5.945901 3.797042 6.067254 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127382 5.861580 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631319 11.124445 5.184322 6.609306 25 C 7.062645 5.355856 6.576088 4.014754 2.087750 26 C 4.699993 8.716141 12.426204 6.546969 7.726568 27 C 4.971360 8.063118 11.067902 4.911029 6.703214 28 C 6.074220 9.991927 13.530336 7.470700 8.748330 29 C 6.288586 9.425724 12.288791 6.081282 7.855541 30 C 6.761531 10.315651 13.472683 7.274621 8.810137 31 C 8.186045 11.705948 14.731982 8.500246 10.048500 32 H 2.768401 2.334406 6.068544 3.302691 4.099464 33 H 3.267980 3.890440 7.435181 2.589533 2.072515 34 H 3.397286 2.305130 6.347018 3.353151 2.058671 35 H 4.379792 4.946725 6.931625 2.527982 5.188052 36 H 4.785273 3.898746 5.440785 3.102745 5.164744 37 H 3.825524 4.595563 7.061007 3.845089 5.932526 38 H 5.197548 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323011 3.850849 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446154 42 H 5.850916 3.421825 6.093938 4.874069 2.130738 43 H 2.446363 6.812724 11.102062 6.171103 6.684082 44 H 7.997377 6.357250 7.067212 4.608913 3.128953 45 H 4.430974 8.685662 12.661444 7.039108 7.961216 46 H 4.901271 7.447923 10.147244 3.990689 6.059885 47 H 6.773856 10.846982 14.522294 8.507039 9.648070 48 H 7.112381 9.906887 12.410762 6.241858 8.171058 6 7 8 9 10 6 N 0.000000 7 N 5.087360 0.000000 8 N 6.958241 2.252903 0.000000 9 N 7.607399 10.698807 12.696926 0.000000 10 C 3.226931 2.969654 4.486859 10.377522 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579275 2.425268 3.605171 10.428657 1.545785 13 C 4.666531 3.410017 4.383518 11.818151 1.533410 14 C 3.019470 5.376203 7.008329 10.088762 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653278 12.918544 2.574774 17 C 5.492392 3.693144 4.701728 12.209583 2.546597 18 C 1.376308 5.984718 7.752663 6.861462 4.433726 19 C 6.846916 5.213872 5.196280 14.214283 3.864318 20 C 6.827355 4.717728 5.237479 13.562335 3.841697 21 C 6.052008 2.196928 1.323246 12.283081 3.593649 22 C 2.313833 6.462463 7.935161 7.769894 4.806104 23 C 7.389033 5.365670 5.447595 14.484111 4.329446 24 C 2.452421 6.704192 8.605400 5.392098 5.544176 25 C 6.396810 1.322826 1.352472 11.742099 4.116343 26 C 3.741540 7.872295 9.663250 4.830548 6.828231 27 C 2.828039 6.526481 8.607430 4.831674 5.610349 28 C 4.875570 8.735144 10.594080 3.509015 7.928365 29 C 4.212727 7.539403 9.636816 3.509857 6.902630 30 C 5.068657 8.590306 10.586128 2.591064 7.965383 31 C 6.463134 9.723926 11.726047 1.162565 9.283265 32 H 3.327853 4.960026 6.081281 10.933325 2.142472 33 H 2.963542 2.729714 4.163201 9.454099 2.159292 34 H 4.058841 3.300632 3.916767 11.109278 2.193480 35 H 2.788125 5.285239 7.158650 9.303924 2.827150 36 H 4.057270 5.498994 6.957697 11.052920 2.764282 37 H 3.253081 6.381034 7.968077 10.129846 3.498754 38 H 3.782602 1.922947 4.052169 9.714891 1.932041 39 H 5.264602 3.544455 4.943682 11.507190 2.708017 40 H 7.579326 6.049203 5.749361 15.054179 4.727129 41 H 7.569097 5.295114 5.825800 13.971491 4.711786 42 H 6.403028 3.226026 2.152159 12.889627 4.002482 43 H 3.357720 7.319629 8.675945 7.741086 5.824845 44 H 7.100257 2.102367 2.149252 11.905157 4.950400 45 H 4.105068 8.272056 9.904670 5.631901 7.116556 46 H 2.446783 5.796862 7.957623 5.651584 4.833244 47 H 5.842281 9.678010 11.460603 3.491130 8.905634 48 H 4.842188 7.688851 9.846640 3.492781 7.233062 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444984 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606647 6.109614 5.429632 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568910 7.040522 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166602 6.699150 8.332879 6.603235 4.727326 27 C 5.217129 5.830159 7.057428 5.365876 4.119317 28 C 7.357797 7.829668 9.436959 7.676776 5.974430 29 C 6.579119 7.097644 8.327151 6.637418 5.504344 30 C 7.539898 8.008541 9.439467 7.696290 6.304057 31 C 8.914087 9.331431 10.738663 9.001621 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578106 34 H 2.761834 1.089980 2.830704 4.230453 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758317 3.870536 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612972 6.464293 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915536 6.385467 5.613510 43 H 4.945540 5.449207 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979283 45 H 6.353309 6.867868 8.598608 6.913303 4.857712 46 H 4.563712 5.238323 6.214061 4.601245 3.711202 47 H 8.297504 8.728325 10.419851 8.653558 6.871320 48 H 7.042618 7.535555 8.578702 6.964312 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286969 6.822383 4.496000 4.968151 22 C 6.654565 7.289051 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913189 7.792710 1.469597 9.263345 9.160904 25 C 4.872963 4.317715 7.249480 5.538848 5.043202 26 C 9.123301 9.148830 2.509596 10.488299 10.514158 27 C 8.115591 7.575788 2.480454 9.415103 8.945824 28 C 10.319258 10.143262 3.778282 11.676397 11.521167 29 C 9.436327 8.743961 3.759877 10.718587 10.103321 30 C 10.464981 9.967249 4.270427 11.786435 11.340180 31 C 11.810361 11.184774 5.698906 13.117169 12.547708 32 H 2.737014 3.852670 4.305993 3.966691 4.819041 33 H 4.135343 4.487780 3.623215 5.466240 5.743389 34 H 2.891723 4.125678 4.780393 4.168582 5.119715 35 H 4.551929 3.838217 4.086938 5.570427 4.988465 36 H 3.353745 2.998930 5.341286 4.134719 3.840107 37 H 4.532378 4.627626 4.294392 5.493422 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866010 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668798 4.780933 7.095488 4.354113 5.341681 43 H 7.573029 8.328272 2.219346 8.915062 9.581339 44 H 5.759224 4.866045 7.954520 6.319972 5.496433 45 H 9.244685 9.539169 2.743428 10.612918 10.879286 46 H 7.354756 6.618001 2.667358 8.608584 7.975686 47 H 11.249573 11.172445 4.654133 12.615850 12.549391 48 H 9.777716 8.828056 4.627650 11.004642 10.153453 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037200 8.844632 0.000000 24 C 7.818867 2.537353 9.797080 0.000000 25 C 2.088739 7.657315 5.589389 7.946440 0.000000 26 C 8.862961 3.025483 11.097320 1.402697 9.064243 27 C 7.984650 3.773953 9.757041 1.402233 7.758612 28 C 9.902633 4.408293 12.201456 2.424119 9.891032 29 C 9.122008 4.955585 10.990912 2.424830 8.704912 30 C 10.024475 5.215433 12.158395 2.801035 9.731428 31 C 11.251974 6.620270 13.428512 4.229534 10.809406 32 H 4.930826 4.211480 4.838605 5.685552 6.023371 33 H 3.202863 3.816512 6.126076 4.650505 3.870171 34 H 2.644789 4.594470 5.109626 6.045808 4.134127 35 H 6.391992 4.863343 5.725941 4.887794 6.513149 36 H 6.129254 5.779494 4.314444 6.389367 6.559636 37 H 6.991321 4.636313 5.930454 5.351458 7.578925 38 H 3.677036 5.657202 5.118488 5.617433 3.140621 39 H 4.676566 7.271160 3.372597 7.414519 4.264841 40 H 5.005813 8.508708 2.162030 9.979216 6.286146 41 H 5.754882 9.427749 2.144408 9.833103 5.510600 42 H 1.081211 6.934986 5.133610 8.207309 3.148502 43 H 7.603480 1.080668 9.816031 2.946977 8.462065 44 H 3.134424 8.477100 6.176309 8.510959 1.081432 45 H 9.013489 2.728764 11.340499 2.164408 9.441450 46 H 7.379950 4.038000 8.852404 2.146097 7.047751 47 H 10.755503 5.068601 13.191475 3.407417 10.804159 48 H 9.450250 5.897566 11.144747 3.408387 8.807416 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072445 7.516553 8.388427 33 H 5.725528 4.966949 6.828991 6.204646 7.040097 34 H 7.068901 6.511059 8.290274 7.818732 8.626447 35 H 6.226411 4.672846 7.165445 5.859239 7.012559 36 H 7.684397 6.353364 8.742038 7.592892 8.706713 37 H 6.512746 5.538079 7.608106 6.788567 7.732882 38 H 6.938086 5.278487 7.794420 6.355088 7.544661 39 H 8.800235 7.018360 9.686726 8.094063 9.376967 40 H 11.145380 10.239268 12.382389 11.570176 12.582157 41 H 11.211816 9.487213 12.145810 10.566709 11.856792 42 H 9.183100 8.533664 10.303098 9.726915 10.555340 43 H 2.918085 4.319904 4.253430 5.319740 5.296386 44 H 9.627915 8.173419 10.343182 8.998692 10.058135 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357874 3.258345 0.000000 34 H 9.988477 2.601624 1.779663 0.000000 35 H 8.253820 3.058795 4.256964 4.739252 0.000000 36 H 9.985153 2.498109 4.714012 4.523974 1.776346 37 H 9.041044 2.475312 4.855034 4.871368 1.774353 38 H 8.712682 4.031751 2.592359 3.460473 3.481579 39 H 10.525759 4.311675 4.524649 4.584619 3.532026 40 H 13.939630 4.492691 6.144238 4.648626 6.441875 41 H 13.001246 5.798415 6.596813 6.120344 5.549361 42 H 11.829068 4.890921 3.587056 2.544329 6.824867 43 H 6.630527 5.144576 4.654980 5.374498 5.920460 44 H 11.039465 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837085 5.912249 7.075715 6.696498 46 H 4.596277 5.570199 4.496164 6.015812 3.807080 47 H 2.674027 8.950324 7.709059 9.123508 8.187704 48 H 2.674469 8.045961 6.706621 8.351560 6.071889 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939458 6.139853 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393128 7.164720 4.507247 5.345642 4.643438 43 H 6.815849 5.598356 6.650642 8.331595 9.348623 44 H 7.243032 8.325244 3.664403 4.647509 7.102012 45 H 7.999373 6.732998 7.454320 9.302726 11.181030 46 H 5.516867 4.917050 4.383050 6.004425 9.485075 47 H 9.730287 8.526085 8.819283 10.742560 13.283893 48 H 7.835152 7.195776 6.452857 8.072262 11.914025 41 42 43 44 45 41 H 0.000000 42 H 6.217976 0.000000 43 H 10.472934 7.598093 0.000000 44 H 5.773462 4.165658 9.284031 0.000000 45 H 11.648921 9.211059 2.254682 10.087606 0.000000 46 H 8.470163 7.992440 4.791073 7.437567 4.296215 47 H 13.195938 11.108681 4.702319 11.263284 2.453247 48 H 10.512139 10.144021 6.341846 8.983082 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500829792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3488 3313. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002939 -0.000001978 2 9 0.000000444 -0.000002127 -0.000000356 3 9 -0.000000261 0.000001392 0.000000446 4 8 -0.000000294 0.000001360 0.000000624 5 7 0.000000110 -0.000000958 0.000002941 6 7 0.000000105 -0.000000243 -0.000001392 7 7 -0.000000134 0.000000380 0.000003580 8 7 0.000000105 -0.000001020 0.000005136 9 7 -0.000000448 0.000002154 -0.000000770 10 6 0.000000015 0.000000072 0.000000194 11 6 0.000000098 -0.000000355 -0.000001485 12 6 0.000000214 -0.000001256 0.000001343 13 6 -0.000000052 0.000000428 0.000000303 14 6 -0.000000125 0.000001011 -0.000002591 15 6 0.000000266 -0.000000997 -0.000001640 16 6 0.000000078 -0.000000701 0.000000004 17 6 -0.000000436 0.000001888 0.000000549 18 6 0.000000245 -0.000001138 -0.000001646 19 6 0.000000071 -0.000000389 -0.000000013 20 6 -0.000000486 0.000002226 0.000000708 21 6 0.000000154 -0.000001624 0.000003848 22 6 0.000000595 -0.000002660 -0.000001948 23 6 -0.000000223 0.000001081 0.000000396 24 6 0.000000120 -0.000000458 -0.000001440 25 6 -0.000000262 0.000000294 0.000005042 26 6 0.000000272 -0.000001291 -0.000001743 27 6 -0.000000189 0.000001055 -0.000000953 28 6 0.000000163 -0.000000642 -0.000001474 29 6 -0.000000414 0.000001744 -0.000000869 30 6 -0.000000215 0.000000885 -0.000001074 31 6 -0.000000108 0.000001665 -0.000001020 32 1 0.000000296 -0.000001247 -0.000001845 33 1 0.000000239 -0.000001371 0.000001363 34 1 0.000000426 -0.000002313 0.000000983 35 1 -0.000000314 0.000001914 -0.000002273 36 1 -0.000000225 0.000001479 -0.000002551 37 1 -0.000000024 0.000000665 -0.000003788 38 1 -0.000000340 0.000001474 0.000001744 39 1 -0.000000559 0.000002771 0.000000832 40 1 0.000000273 -0.000001293 -0.000000195 41 1 -0.000000692 0.000003380 0.000000943 42 1 0.000000467 -0.000002774 0.000003478 43 1 0.000000770 -0.000003585 -0.000002125 44 1 -0.000000385 0.000001151 0.000005853 45 1 0.000000561 -0.000002460 -0.000002106 46 1 -0.000000307 0.000001703 -0.000000767 47 1 0.000000323 -0.000001261 -0.000001795 48 1 -0.000000553 0.000002929 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001597 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 0.000000023 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= -5.14D-11 DEPred=-3.80D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-8.91576046D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 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2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 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-0.00821 D29 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D30 -0.92046 -0.00000 0.00000 -0.00000 -0.00000 -0.92046 D31 1.24678 0.00000 0.00000 -0.00000 -0.00000 1.24678 D32 -2.98774 -0.00000 0.00000 -0.00000 -0.00000 -2.98774 D33 -2.99102 -0.00000 0.00000 -0.00000 -0.00000 -2.99102 D34 -0.82378 -0.00000 0.00000 -0.00000 -0.00000 -0.82378 D35 1.22488 -0.00000 0.00000 -0.00000 -0.00000 1.22488 D36 1.17607 -0.00000 0.00000 -0.00000 -0.00000 1.17607 D37 -2.93987 0.00000 0.00000 -0.00000 -0.00000 -2.93987 D38 -0.89121 -0.00000 0.00000 -0.00000 -0.00000 -0.89121 D39 1.16809 0.00000 0.00000 0.00000 0.00000 1.16809 D40 -0.91639 -0.00000 0.00000 0.00000 0.00000 -0.91638 D41 -3.01735 -0.00000 0.00000 0.00000 0.00000 -3.01735 D42 -3.06381 0.00000 0.00000 0.00000 0.00000 -3.06381 D43 1.13490 -0.00000 0.00000 0.00000 0.00000 1.13490 D44 -0.96607 0.00000 0.00000 0.00000 0.00000 -0.96607 D45 -0.95781 0.00000 0.00000 0.00000 0.00000 -0.95780 D46 -3.04228 0.00000 0.00000 0.00000 0.00000 -3.04228 D47 1.13994 0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 -0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 -0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98314 0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 -0.00000 0.00000 -0.00000 -0.00000 1.12620 D55 -0.97610 -0.00000 0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 -0.00000 0.00000 -0.00000 -0.00000 -3.06537 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02295 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 -0.00000 -0.00000 1.06339 D62 -1.02588 -0.00000 0.00000 -0.00000 -0.00000 -1.02589 D63 1.92460 -0.00000 0.00000 -0.00001 -0.00001 1.92459 D64 -1.24466 -0.00000 0.00000 -0.00001 -0.00001 -1.24468 D65 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0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13672 -0.00000 0.00000 -0.00001 -0.00001 -3.13673 D87 3.13966 0.00000 0.00000 0.00000 0.00000 3.13967 D88 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D89 -3.05753 -0.00000 0.00000 -0.00006 -0.00006 -3.05759 D90 0.08454 -0.00000 0.00000 -0.00006 -0.00006 0.08448 D91 0.08760 -0.00000 0.00000 -0.00006 -0.00006 0.08754 D92 -3.05352 -0.00000 0.00000 -0.00006 -0.00006 -3.05358 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.478131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702334 2.570465 2 9 0 -3.564998 -1.114182 1.737621 3 9 0 -6.999094 -1.095561 -1.435155 4 8 0 -0.862145 0.280423 -1.255492 5 7 0 -2.126954 2.034443 0.725092 6 7 0 1.548482 -1.023540 0.234880 7 7 0 -1.823598 2.734440 -0.388018 8 7 0 -3.505516 3.733548 0.729346 9 7 0 8.645261 0.941850 -1.674433 10 6 0 -1.552605 -0.212113 -0.136553 11 6 0 -0.885703 -1.564376 0.263636 12 6 0 -1.427514 0.802196 1.023179 13 6 0 -3.028601 -0.454407 -0.474305 14 6 0 -0.803188 -2.516037 -0.931001 15 6 0 0.477802 -1.384745 0.873805 16 6 0 -3.962325 -0.889775 0.466345 17 6 0 -3.505767 -0.248686 -1.770254 18 6 0 2.649116 -0.969158 1.059423 19 6 0 -5.297603 -1.112386 0.175617 20 6 0 -4.837411 -0.458841 -2.113372 21 6 0 -3.131523 2.640530 1.374652 22 6 0 2.401409 -1.305536 2.367206 23 6 0 -5.712466 -0.887611 -1.128202 24 6 0 3.944255 -0.567407 0.492919 25 6 0 -2.680148 3.741453 -0.342048 26 6 0 5.121806 -0.587461 1.254845 27 6 0 4.012605 -0.151096 -0.844344 28 6 0 6.331134 -0.200146 0.703348 29 6 0 5.217114 0.237867 -1.407388 30 6 0 6.385653 0.216257 -0.634577 31 6 0 7.631344 0.616196 -1.208088 32 1 0 -1.529123 -2.009812 1.028744 33 1 0 -0.369372 1.031722 1.173171 34 1 0 -1.842812 0.403431 1.948690 35 1 0 -0.146161 -2.103331 -1.697957 36 1 0 -1.793756 -2.677174 -1.363982 37 1 0 -0.405018 -3.482862 -0.612501 38 1 0 -1.058668 1.234939 -1.317591 39 1 0 -2.798055 0.078658 -2.523532 40 1 0 -5.985816 -1.448932 0.941719 41 1 0 -5.195620 -0.296140 -3.123577 42 1 0 -3.545616 2.261283 2.298619 43 1 0 3.084230 -1.338173 3.204184 44 1 0 -2.700307 4.504350 -1.108258 45 1 0 5.100802 -0.913933 2.289299 46 1 0 3.102742 -0.136546 -1.433723 47 1 0 7.236251 -0.220240 1.300836 48 1 0 5.259469 0.559771 -2.442517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600762 4.267208 6.291881 0.000000 5 N 5.063941 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709493 3.119719 4.806287 7 N 5.921061 4.728922 6.523125 2.774725 1.349457 8 N 7.144550 4.951833 6.341171 4.780279 2.188015 9 N 9.346243 12.843668 15.778281 9.539590 11.090181 10 C 3.853424 2.894129 5.668429 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661504 2.958339 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906181 14 C 3.915807 4.088316 6.376612 2.815840 5.020145 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462164 17 C 6.250050 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387395 5.651924 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395901 4.108364 2.353352 4.133426 4.649722 21 C 5.945889 3.797040 6.067248 4.199743 1.341055 22 C 1.710911 6.002583 10.142559 5.127376 5.861575 23 C 7.490145 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631325 11.124446 5.184325 6.609319 25 C 7.062632 5.355855 6.576084 4.014754 2.087749 26 C 4.699993 8.716138 12.426202 6.546959 7.726548 27 C 4.971361 8.063135 11.067909 4.911053 6.703275 28 C 6.074220 9.991927 13.530334 7.470693 8.748321 29 C 6.288587 9.425741 12.288798 6.081305 7.855603 30 C 6.761533 10.315660 13.472686 7.274629 8.810164 31 C 8.186047 11.705959 14.731985 8.500255 10.048532 32 H 2.768402 2.334405 6.068546 3.302691 4.099463 33 H 3.267966 3.890441 7.435181 2.589532 2.072515 34 H 3.397275 2.305130 6.347018 3.353151 2.058671 35 H 4.379798 4.946722 6.931620 2.527982 5.188052 36 H 4.785278 3.898741 5.440782 3.102749 5.164744 37 H 3.825534 4.595562 7.061007 3.845090 5.932526 38 H 5.197538 4.597214 6.382297 0.976513 2.439876 39 H 6.458067 4.490935 4.495786 2.323011 3.850847 40 H 6.934185 2.570190 2.607899 5.836986 5.203041 41 H 8.351359 5.192241 2.596606 4.754069 5.446152 42 H 5.850904 3.421821 6.093931 4.874067 2.130738 43 H 2.446362 6.812724 11.102062 6.171097 6.684077 44 H 7.997363 6.357250 7.067209 4.608913 3.128953 45 H 4.430975 8.685651 12.661439 7.039088 7.961163 46 H 4.901272 7.447949 10.147256 3.990734 6.059983 47 H 6.773856 10.846976 14.522289 8.507026 9.648041 48 H 7.112382 9.906911 12.410773 6.241892 8.171148 6 7 8 9 10 6 N 0.000000 7 N 5.087370 0.000000 8 N 6.958253 2.252903 0.000000 9 N 7.607399 10.698844 12.696973 0.000000 10 C 3.226936 2.969654 4.486857 10.377533 0.000000 11 C 2.493709 4.447934 5.928601 10.043732 1.559976 12 C 3.579284 2.425268 3.605171 10.428683 1.545785 13 C 4.666534 3.410017 4.383514 11.818159 1.533410 14 C 3.019466 5.376204 7.008326 10.088750 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294068 4.653274 12.918553 2.574774 17 C 5.492394 3.693143 4.701722 12.209588 2.546597 18 C 1.376308 5.984722 7.752671 6.861463 4.433727 19 C 6.846918 5.213872 5.196275 14.214290 3.864318 20 C 6.827356 4.717727 5.237472 13.562339 3.841697 21 C 6.052019 2.196928 1.323246 12.283122 3.593647 22 C 2.313833 6.462456 7.935157 7.769896 4.806101 23 C 7.389034 5.365670 5.447589 14.484116 4.329446 24 C 2.452421 6.704205 8.605417 5.392099 5.544180 25 C 6.396821 1.322826 1.352472 11.742143 4.116342 26 C 3.741542 7.872271 9.663227 4.830549 6.828223 27 C 2.828036 6.526547 8.607503 4.831675 5.610371 28 C 4.875572 8.735132 10.594070 3.509015 7.928362 29 C 4.212725 7.539470 9.636893 3.509858 6.902652 30 C 5.068657 8.590334 10.586163 2.591064 7.965392 31 C 6.463134 9.723960 11.726090 1.162565 9.283275 32 H 3.327852 4.960025 6.081279 10.933324 2.142473 33 H 2.963554 2.729713 4.163201 9.454128 2.159292 34 H 4.058850 3.300632 3.916767 11.109302 2.193480 35 H 2.788122 5.285240 7.158647 9.303913 2.827149 36 H 4.057268 5.498996 6.957694 11.052909 2.764283 37 H 3.253072 6.381034 7.968075 10.129824 3.498754 38 H 3.782607 1.922947 4.052168 9.714910 1.932041 39 H 5.264604 3.544454 4.943676 11.507195 2.708018 40 H 7.579328 6.049203 5.749356 15.054186 4.727129 41 H 7.569098 5.295113 5.825792 13.971493 4.711786 42 H 6.403039 3.226026 2.152160 12.889668 4.002480 43 H 3.357720 7.319623 8.675941 7.741090 5.824842 44 H 7.100267 2.102367 2.149252 11.905204 4.950400 45 H 4.105074 8.271999 9.904607 5.631900 7.116539 46 H 2.446777 5.796972 7.957737 5.651584 4.833282 47 H 5.842283 9.677976 11.460567 3.491130 8.905624 48 H 4.842185 7.688952 9.846753 3.492782 7.233093 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626176 4.914315 18 C 3.671854 4.444989 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167010 21 C 4.894824 2.531137 3.606643 6.109612 5.429633 22 C 3.911152 4.572701 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524920 24 C 4.937105 5.568922 7.040526 5.325685 3.581817 25 C 5.633712 3.474503 4.212381 6.559423 6.142382 26 C 6.166605 6.699135 8.332874 6.603248 4.727328 27 C 5.217126 5.830206 7.057443 5.365848 4.119315 28 C 7.357799 7.829661 9.436956 7.676783 5.974431 29 C 6.579116 7.097690 8.327166 6.637392 5.504342 30 C 7.539898 8.008562 9.439473 7.696281 6.304057 31 C 8.914087 9.331455 10.738670 9.001610 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830705 4.230453 3.120609 35 H 2.164542 4.181930 3.539030 1.090978 2.742199 36 H 2.170719 4.235409 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709689 3.426319 5.387836 7.025086 42 H 5.084482 2.870895 3.915532 6.385463 5.613511 43 H 4.945539 5.449202 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979283 45 H 6.353316 6.867829 8.598596 6.913333 4.857717 46 H 4.563706 5.238399 6.214087 4.601195 3.711199 47 H 8.297507 8.728304 10.419843 8.653575 6.871322 48 H 7.042613 7.535620 8.578724 6.964272 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738757 4.286964 6.822390 4.495995 4.968145 22 C 6.654565 7.289049 1.372883 8.007194 8.555289 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913193 7.792712 1.469597 9.263348 9.160905 25 C 4.872961 4.317711 7.249486 5.538845 5.043198 26 C 9.123297 9.148825 2.509597 10.488296 10.514153 27 C 8.115606 7.575801 2.480454 9.415115 8.945833 28 C 10.319256 10.143258 3.778283 11.676395 11.521164 29 C 9.436341 8.743972 3.759877 10.718599 10.103330 30 C 10.464988 9.967253 4.270428 11.786441 11.340183 31 C 11.810369 11.184779 5.698907 13.117176 12.547712 32 H 2.737014 3.852671 4.305994 3.966692 4.819043 33 H 4.135343 4.487780 3.623221 5.466240 5.743388 34 H 2.891723 4.125678 4.780399 4.168582 5.119716 35 H 4.551926 3.838214 4.086939 5.570423 4.988460 36 H 3.353742 2.998931 5.341285 4.134715 3.840106 37 H 4.532377 4.627627 4.294388 5.493421 5.571662 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668793 4.780927 7.095496 4.354107 5.341674 43 H 7.573028 8.328270 2.219346 8.915062 9.581337 44 H 5.759223 4.866042 7.954525 6.319969 5.496429 45 H 9.244674 9.539159 2.743430 10.612910 10.879278 46 H 7.354779 6.618022 2.667357 8.608602 7.975702 47 H 11.249566 11.172437 4.654134 12.615845 12.549384 48 H 9.777737 8.828075 4.627650 11.004658 10.153467 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037194 8.844631 0.000000 24 C 7.818884 2.537353 9.797082 0.000000 25 C 2.088739 7.657309 5.589385 7.946456 0.000000 26 C 8.862941 3.025482 11.097317 1.402697 9.064218 27 C 7.984716 3.773955 9.757051 1.402233 7.758685 28 C 9.902624 4.408293 12.201454 2.424119 9.891019 29 C 9.122076 4.955587 10.990921 2.424830 8.704988 30 C 10.024507 5.215435 12.158399 2.801036 9.731461 31 C 11.252012 6.620272 13.428517 4.229535 10.809446 32 H 4.930824 4.211480 4.838606 5.685552 6.023370 33 H 3.202864 3.816506 6.126076 4.650519 3.870171 34 H 2.644789 4.594467 5.109626 6.045819 4.134127 35 H 6.391990 4.863347 5.725936 4.887791 6.513147 36 H 6.129251 5.779496 4.314442 6.389364 6.559636 37 H 6.991319 4.636317 5.930453 5.351449 7.578925 38 H 3.677035 5.657196 5.118488 5.617439 3.140621 39 H 4.676561 7.271157 3.372597 7.414520 4.264838 40 H 5.005809 8.508708 2.162030 9.979219 6.286144 41 H 5.754876 9.427747 2.144408 9.833103 5.510595 42 H 1.081211 6.934984 5.133603 8.207326 3.148502 43 H 7.603477 1.080668 9.816030 2.946979 8.462059 44 H 3.134424 8.477094 6.176305 8.510974 1.081432 45 H 9.013432 2.728763 11.340492 2.164409 9.441387 46 H 7.380053 4.038003 8.852419 2.146097 7.047869 47 H 10.755473 5.068601 13.191470 3.407417 10.804122 48 H 9.450349 5.897569 11.144761 3.408387 8.807531 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137917 8.072447 7.516549 8.388426 33 H 5.725509 4.967006 6.828983 6.204701 7.040121 34 H 7.068888 6.511102 8.290269 7.818773 8.626467 35 H 6.226426 4.672817 7.165454 5.859211 7.012551 36 H 7.684410 6.353340 8.742046 7.592868 8.706705 37 H 6.512765 5.538033 7.608116 6.788522 7.732864 38 H 6.938070 5.278529 7.794410 6.355128 7.544676 39 H 8.800229 7.018372 9.686721 8.094075 9.376970 40 H 11.145378 10.239279 12.382388 11.570187 12.582163 41 H 11.211811 9.487220 12.145806 10.566716 11.856793 42 H 9.183082 8.533727 10.303092 9.726979 10.555372 43 H 2.918083 4.319908 4.253430 5.319745 5.296389 44 H 9.627889 8.173495 10.343168 8.998773 10.058170 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357901 3.258344 0.000000 34 H 9.988500 2.601623 1.779663 0.000000 35 H 8.253810 3.058795 4.256966 4.739253 0.000000 36 H 9.985144 2.498108 4.714014 4.523973 1.776346 37 H 9.041024 2.475313 4.855035 4.871368 1.774353 38 H 8.712699 4.031751 2.592358 3.460473 3.481579 39 H 10.525763 4.311677 4.524648 4.584619 3.532024 40 H 13.939636 4.492691 6.144238 4.648627 6.441871 41 H 13.001248 5.798417 6.596812 6.120344 5.549357 42 H 11.829105 4.890918 3.587057 2.544328 6.824864 43 H 6.630531 5.144576 4.654975 5.374495 5.920463 44 H 11.039507 6.955053 4.764171 5.186305 7.108647 45 H 4.580027 6.837093 5.912201 7.075679 6.696529 46 H 4.596278 5.570192 4.496257 6.015878 3.807024 47 H 2.674027 8.950328 7.709034 9.123489 8.187722 48 H 2.674470 8.045954 6.706698 8.351618 6.071846 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814774 0.000000 39 H 3.154010 4.697137 2.411793 0.000000 40 H 4.939453 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393123 7.164718 4.507246 5.345638 4.643432 43 H 6.815851 5.598359 6.650636 8.331591 9.348623 44 H 7.243032 8.325244 3.664403 4.647505 7.102010 45 H 7.999401 6.733044 7.454285 9.302715 11.181024 46 H 5.516824 4.916972 4.383125 6.004448 9.485092 47 H 9.730304 8.526110 8.819262 10.742551 13.283889 48 H 7.835116 7.195710 6.452919 8.072281 11.914041 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472932 7.598091 0.000000 44 H 5.773457 4.165658 9.284024 0.000000 45 H 11.648913 9.211005 2.254674 10.087541 0.000000 46 H 8.470176 7.992535 4.791078 7.437689 4.296215 47 H 13.195931 11.108653 4.702317 11.263244 2.453245 48 H 10.512150 10.144113 6.341852 8.983206 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497451970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 485 433. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2828 2534. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002988 -0.000002141 2 9 0.000000410 -0.000002123 -0.000000398 3 9 -0.000000316 0.000001380 0.000000445 4 8 -0.000000291 0.000001325 0.000000584 5 7 0.000000039 -0.000000924 0.000002914 6 7 0.000000160 -0.000000242 -0.000001461 7 7 -0.000000134 0.000000318 0.000003632 8 7 0.000000017 -0.000000950 0.000005137 9 7 -0.000000418 0.000002174 -0.000000797 10 6 0.000000020 0.000000061 0.000000245 11 6 0.000000100 -0.000000340 -0.000001455 12 6 0.000000217 -0.000001170 0.000001333 13 6 -0.000000154 0.000000427 0.000000111 14 6 -0.000000119 0.000000957 -0.000002626 15 6 0.000000190 -0.000000990 -0.000001440 16 6 0.000000107 -0.000000708 0.000000054 17 6 -0.000000344 0.000001882 0.000000685 18 6 0.000000175 -0.000001200 -0.000001643 19 6 0.000000163 -0.000000393 0.000000122 20 6 -0.000000494 0.000002225 0.000000684 21 6 0.000000317 -0.000001722 0.000003834 22 6 0.000000636 -0.000002593 -0.000001860 23 6 -0.000000215 0.000001111 0.000000290 24 6 0.000000196 -0.000000452 -0.000001427 25 6 -0.000000235 0.000000291 0.000005059 26 6 0.000000352 -0.000001298 -0.000001733 27 6 -0.000000191 0.000001105 -0.000001047 28 6 0.000000150 -0.000000647 -0.000001538 29 6 -0.000000312 0.000001764 -0.000000794 30 6 -0.000000152 0.000000919 -0.000001148 31 6 -0.000000328 0.000001584 -0.000000893 32 1 0.000000335 -0.000001230 -0.000001860 33 1 0.000000221 -0.000001371 0.000001378 34 1 0.000000430 -0.000002315 0.000000958 35 1 -0.000000316 0.000001919 -0.000002269 36 1 -0.000000209 0.000001490 -0.000002543 37 1 -0.000000040 0.000000672 -0.000003784 38 1 -0.000000345 0.000001481 0.000001754 39 1 -0.000000565 0.000002761 0.000000845 40 1 0.000000241 -0.000001300 -0.000000195 41 1 -0.000000707 0.000003375 0.000000930 42 1 0.000000441 -0.000002740 0.000003480 43 1 0.000000783 -0.000003585 -0.000002138 44 1 -0.000000388 0.000001155 0.000005843 45 1 0.000000547 -0.000002486 -0.000002109 46 1 -0.000000314 0.000001729 -0.000000760 47 1 0.000000310 -0.000001287 -0.000001799 48 1 -0.000000579 0.000002951 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000025 Search for a local minimum. Step number 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= 2.96D-11 DEPred=-9.48D-12 R=-3.12D+00 Trust test=-3.12D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.32799249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 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A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.408865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702357 2.570468 2 9 0 -3.564995 -1.114161 1.737633 3 9 0 -6.999103 -1.095557 -1.435132 4 8 0 -0.862145 0.280395 -1.255506 5 7 0 -2.126936 2.034445 0.725063 6 7 0 1.548476 -1.023544 0.234886 7 7 0 -1.823580 2.734426 -0.388057 8 7 0 -3.505481 3.733564 0.729307 9 7 0 8.645242 0.941910 -1.674413 10 6 0 -1.552604 -0.212125 -0.136559 11 6 0 -0.885707 -1.564386 0.263644 12 6 0 -1.427503 0.802197 1.023161 13 6 0 -3.028602 -0.454415 -0.474303 14 6 0 -0.803197 -2.516059 -0.930983 15 6 0 0.477798 -1.384756 0.873811 16 6 0 -3.962325 -0.889766 0.466356 17 6 0 -3.505771 -0.248706 -1.770252 18 6 0 2.649113 -0.969168 1.059426 19 6 0 -5.297606 -1.112373 0.175635 20 6 0 -4.837417 -0.458858 -2.113364 21 6 0 -3.131494 2.640551 1.374623 22 6 0 2.401409 -1.305555 2.367208 23 6 0 -5.712471 -0.887611 -1.128186 24 6 0 3.944248 -0.567406 0.492923 25 6 0 -2.680121 3.741449 -0.342093 26 6 0 5.121813 -0.587537 1.254826 27 6 0 4.012582 -0.151007 -0.844312 28 6 0 6.331138 -0.200207 0.703334 29 6 0 5.217087 0.237971 -1.407352 30 6 0 6.385640 0.216287 -0.634564 31 6 0 7.631327 0.616242 -1.208071 32 1 0 -1.529129 -2.009811 1.028757 33 1 0 -0.369359 1.031718 1.173149 34 1 0 -1.842801 0.403445 1.948678 35 1 0 -0.146165 -2.103366 -1.697943 36 1 0 -1.793765 -2.677193 -1.363966 37 1 0 -0.405035 -3.482884 -0.612473 38 1 0 -1.058663 1.234911 -1.317615 39 1 0 -2.798059 0.078625 -2.523536 40 1 0 -5.985818 -1.448906 0.941743 41 1 0 -5.195629 -0.296167 -3.123569 42 1 0 -3.545584 2.261319 2.298598 43 1 0 3.084232 -1.338191 3.204185 44 1 0 -2.700277 4.504337 -1.108312 45 1 0 5.100822 -0.914087 2.289256 46 1 0 3.102707 -0.136400 -1.433674 47 1 0 7.236267 -0.220361 1.300802 48 1 0 5.259429 0.559946 -2.442460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600774 4.267208 6.291880 0.000000 5 N 5.063961 3.606526 6.180725 2.932413 0.000000 6 N 2.560063 5.330483 8.709492 3.119715 4.806270 7 N 5.921082 4.728923 6.523125 2.774725 1.349457 8 N 7.144570 4.951839 6.341183 4.780281 2.188015 9 N 9.346241 12.843651 15.778278 9.539575 11.090128 10 C 3.853434 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661524 2.958339 6.378667 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088320 6.376617 2.815838 5.020146 15 C 1.747397 4.142896 7.830639 3.016979 4.300895 16 C 5.223973 1.350692 3.588875 3.734327 3.462166 17 C 6.250055 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252689 9.966286 4.387397 5.651914 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945909 3.797046 6.067258 4.199745 1.341055 22 C 1.710911 6.002581 10.142559 5.127385 5.861582 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631316 11.124445 5.184321 6.609296 25 C 7.062653 5.355858 6.576090 4.014755 2.087749 26 C 4.699993 8.716139 12.426205 6.546971 7.726565 27 C 4.971360 8.063112 11.067901 4.911023 6.703194 28 C 6.074219 9.991924 13.530337 7.470700 8.748324 29 C 6.288585 9.425718 12.288790 6.081276 7.855520 30 C 6.761531 10.315646 13.472683 7.274618 8.810122 31 C 8.186045 11.705943 14.731982 8.500242 10.048483 32 H 2.768399 2.334405 6.068544 3.302691 4.099465 33 H 3.267989 3.890440 7.435181 2.589534 2.072515 34 H 3.397293 2.305129 6.347017 3.353151 2.058671 35 H 4.379788 4.946726 6.931630 2.527981 5.188052 36 H 4.785270 3.898748 5.440788 3.102742 5.164744 37 H 3.825518 4.595563 7.061008 3.845089 5.932527 38 H 5.197554 4.597214 6.382297 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323010 3.850848 40 H 6.934186 2.570191 2.607898 5.836987 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850923 3.421831 6.093943 4.874070 2.130738 43 H 2.446363 6.812723 11.102062 6.171107 6.684085 44 H 7.997385 6.357252 7.067214 4.608913 3.128953 45 H 4.430974 8.685661 12.661445 7.039112 7.961220 46 H 4.901271 7.447916 10.147243 3.990678 6.059858 47 H 6.773856 10.846979 14.522295 8.507041 9.648067 48 H 7.112381 9.906880 12.410762 6.241849 8.171031 6 7 8 9 10 6 N 0.000000 7 N 5.087353 0.000000 8 N 6.958234 2.252903 0.000000 9 N 7.607399 10.698788 12.696901 0.000000 10 C 3.226929 2.969654 4.486861 10.377517 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579268 2.425268 3.605171 10.428644 1.545785 13 C 4.666530 3.410017 4.383521 11.818148 1.533410 14 C 3.019473 5.376202 7.008331 10.088768 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294068 4.653282 12.918540 2.574774 17 C 5.492392 3.693143 4.701731 12.209581 2.546597 18 C 1.376308 5.984714 7.752657 6.861462 4.433725 19 C 6.846915 5.213872 5.196285 14.214280 3.864318 20 C 6.827356 4.717728 5.237483 13.562335 3.841697 21 C 6.052001 2.196928 1.323246 12.283058 3.593650 22 C 2.313833 6.462466 7.935162 7.769894 4.806106 23 C 7.389033 5.365670 5.447600 14.484110 4.329446 24 C 2.452421 6.704183 8.605388 5.392098 5.544173 25 C 6.396804 1.322826 1.352472 11.742076 4.116344 26 C 3.741540 7.872293 9.663245 4.830549 6.828230 27 C 2.828039 6.526460 8.607406 4.831674 5.610342 28 C 4.875570 8.735139 10.594070 3.509015 7.928364 29 C 4.212728 7.539380 9.636788 3.509857 6.902624 30 C 5.068657 8.590291 10.586107 2.591064 7.965379 31 C 6.463134 9.723909 11.726024 1.162565 9.283260 32 H 3.327853 4.960026 6.081283 10.933325 2.142472 33 H 2.963534 2.729714 4.163200 9.454084 2.159293 34 H 4.058835 3.300632 3.916767 11.109265 2.193479 35 H 2.788126 5.285239 7.158652 9.303929 2.827150 36 H 4.057272 5.498992 6.957699 11.052925 2.764281 37 H 3.253087 6.381033 7.968079 10.129858 3.498754 38 H 3.782599 1.922946 4.052169 9.714882 1.932041 39 H 5.264603 3.544454 4.943684 11.507190 2.708017 40 H 7.579325 6.049203 5.749366 15.054175 4.727130 41 H 7.569098 5.295114 5.825803 13.971492 4.711786 42 H 6.403021 3.226026 2.152159 12.889604 4.002485 43 H 3.357720 7.319634 8.675947 7.741086 5.824847 44 H 7.100250 2.102367 2.149252 11.905132 4.950401 45 H 4.105068 8.272062 9.904674 5.631901 7.116558 46 H 2.446784 5.796832 7.957591 5.651584 4.833235 47 H 5.842281 9.678008 11.460597 3.491130 8.905634 48 H 4.842189 7.688821 9.846604 3.492781 7.233054 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444980 5.903705 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836801 5.823825 20 C 4.742191 4.801621 2.440974 4.680282 6.167011 21 C 4.894826 2.531137 3.606650 6.109616 5.429631 22 C 3.911152 4.572707 6.187378 4.755301 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937105 5.568903 7.040521 5.325692 3.581817 25 C 5.633713 3.474503 4.212385 6.559424 6.142381 26 C 6.166602 6.699147 8.332879 6.603235 4.727325 27 C 5.217130 5.830144 7.057424 5.365884 4.119317 28 C 7.357797 7.829663 9.436959 7.676777 5.974429 29 C 6.579120 7.097628 8.327146 6.637427 5.504344 30 C 7.539899 8.008530 9.439464 7.696296 6.304057 31 C 8.914088 9.331419 10.738660 9.001627 7.714350 32 H 1.094437 2.813850 2.631894 2.150313 2.107714 33 H 2.798851 1.093089 3.463272 4.147566 2.578104 34 H 2.761834 1.089980 2.830703 4.230452 3.120606 35 H 2.164542 4.181929 3.539036 1.090978 2.742197 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718562 38 H 3.219683 2.408841 2.728673 3.779487 3.745092 39 H 3.758317 3.870535 2.129938 3.639792 4.941123 40 H 5.146288 5.084519 3.426270 5.612974 6.464292 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084486 2.870896 3.915541 6.385470 5.613509 43 H 4.945540 5.449209 7.188816 5.796473 3.496614 44 H 6.481074 4.457462 5.009888 7.274360 6.979282 45 H 6.353308 6.867871 8.598610 6.913299 4.857712 46 H 4.563714 5.238302 6.214055 4.601257 3.711202 47 H 8.297503 8.728323 10.419851 8.653558 6.871319 48 H 7.042619 7.535535 8.578696 6.964324 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638459 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738765 4.286972 6.822377 4.496004 4.968155 22 C 6.654565 7.289053 1.372883 8.007193 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792710 1.469597 9.263343 9.160904 25 C 4.872965 4.317717 7.249476 5.538850 5.043204 26 C 9.123300 9.148832 2.509596 10.488298 10.514159 27 C 8.115587 7.575787 2.480455 9.415100 8.945823 28 C 10.319256 10.143262 3.778282 11.676395 11.521168 29 C 9.436322 8.743959 3.759877 10.718584 10.103320 30 C 10.464978 9.967248 4.270427 11.786433 11.340180 31 C 11.810357 11.184773 5.698906 13.117167 12.547709 32 H 2.737013 3.852669 4.305993 3.966690 4.819041 33 H 4.135343 4.487781 3.623210 5.466239 5.743389 34 H 2.891722 4.125677 4.780389 4.168580 5.119714 35 H 4.551932 3.838221 4.086938 5.570431 4.988470 36 H 3.353748 2.998930 5.341287 4.134722 3.840108 37 H 4.532378 4.627627 4.294395 5.493423 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603573 3.866747 2.148514 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.842000 2.165488 8.915736 3.400197 1.084112 42 H 3.668804 4.780937 7.095481 4.354119 5.341685 43 H 7.573029 8.328274 2.219346 8.915061 9.581341 44 H 5.759226 4.866046 7.954515 6.319974 5.496435 45 H 9.244685 9.539171 2.743428 10.612917 10.879288 46 H 7.354750 6.617997 2.667358 8.608580 7.975684 47 H 11.249572 11.172446 4.654133 12.615849 12.549393 48 H 9.777711 8.828053 4.627650 11.004638 10.153451 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037204 8.844632 0.000000 24 C 7.818856 2.537353 9.797079 0.000000 25 C 2.088739 7.657317 5.589391 7.946430 0.000000 26 C 8.862956 3.025482 11.097320 1.402697 9.064240 27 C 7.984628 3.773953 9.757040 1.402233 7.758589 28 C 9.902623 4.408293 12.201456 2.424119 9.891024 29 C 9.121983 4.955585 10.990911 2.424830 8.704885 30 C 10.024456 5.215433 12.158395 2.801035 9.731409 31 C 11.251953 6.620270 13.428512 4.229534 10.809385 32 H 4.930828 4.211479 4.838604 5.685552 6.023372 33 H 3.202862 3.816514 6.126076 4.650496 3.870170 34 H 2.644789 4.594471 5.109625 6.045801 4.134127 35 H 6.391994 4.863341 5.725945 4.887796 6.513150 36 H 6.129257 5.779493 4.314447 6.389369 6.559635 37 H 6.991322 4.636312 5.930455 5.351465 7.578926 38 H 3.677036 5.657206 5.118488 5.617430 3.140621 39 H 4.676568 7.271163 3.372597 7.414519 4.264843 40 H 5.005818 8.508706 2.162030 9.979213 6.286148 41 H 5.754885 9.427751 2.144408 9.833105 5.510602 42 H 1.081211 6.934985 5.133616 8.207297 3.148501 43 H 7.603482 1.080668 9.816031 2.946977 8.462068 44 H 3.134424 8.477103 6.176310 8.510949 1.081432 45 H 9.013491 2.728764 11.340500 2.164408 9.441455 46 H 7.379922 4.038000 8.852402 2.146097 7.047720 47 H 10.755497 5.068601 13.191475 3.407417 10.804156 48 H 9.450218 5.897566 11.144745 3.408387 8.807381 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137923 8.072445 7.516554 8.388428 33 H 5.725525 4.966930 6.828985 6.204627 7.040083 34 H 7.068899 6.511045 8.290269 7.818717 8.626437 35 H 6.226409 4.672854 7.165445 5.859247 7.012563 36 H 7.684397 6.353371 8.742039 7.592899 8.706718 37 H 6.512748 5.538095 7.608110 6.788582 7.732892 38 H 6.938087 5.278476 7.794419 6.355075 7.544654 39 H 8.800237 7.018358 9.686727 8.094061 9.376967 40 H 11.145378 10.239264 12.382387 11.570172 12.582154 41 H 11.211818 9.487214 12.145812 10.566710 11.856793 42 H 9.183094 8.533643 10.303088 9.726891 10.555321 43 H 2.918085 4.319903 4.253429 5.319739 5.296385 44 H 9.627912 8.173395 10.343174 8.998664 10.058116 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357859 3.258345 0.000000 34 H 9.988466 2.601625 1.779663 0.000000 35 H 8.253825 3.058795 4.256962 4.739252 0.000000 36 H 9.985159 2.498109 4.714011 4.523974 1.776346 37 H 9.041056 2.475311 4.855033 4.871367 1.774353 38 H 8.712674 4.031751 2.592360 3.460473 3.481579 39 H 10.525758 4.311674 4.524649 4.584618 3.532029 40 H 13.939627 4.492691 6.144238 4.648625 6.441879 41 H 13.001247 5.798415 6.596813 6.120343 5.549366 42 H 11.829047 4.890925 3.587054 2.544329 6.824870 43 H 6.630526 5.144576 4.654984 5.374500 5.920457 44 H 11.039442 6.955054 4.764171 5.186305 7.108648 45 H 4.580028 6.837084 5.912253 7.075718 6.696493 46 H 4.596277 5.570201 4.496139 6.015794 3.807094 47 H 2.674027 8.950324 7.709056 9.123505 8.187703 48 H 2.674470 8.045962 6.706598 8.351542 6.071901 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980839 4.814774 0.000000 39 H 3.154005 4.697135 2.411792 0.000000 40 H 4.939462 6.139853 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499770 4.298833 42 H 6.393133 7.164723 4.507248 5.345645 4.643444 43 H 6.815848 5.598354 6.650647 8.331597 9.348621 44 H 7.243031 8.325244 3.664403 4.647509 7.102014 45 H 7.999369 6.732994 7.454325 9.302729 11.181029 46 H 5.516877 4.917071 4.383031 6.004422 9.485071 47 H 9.730287 8.526087 8.819285 10.742563 13.283892 48 H 7.835163 7.195796 6.452840 8.072259 11.914021 41 42 43 44 45 41 H 0.000000 42 H 6.217980 0.000000 43 H 10.472936 7.598093 0.000000 44 H 5.773463 4.165658 9.284035 0.000000 45 H 11.648923 9.211060 2.254683 10.087612 0.000000 46 H 8.470163 7.992414 4.791072 7.437535 4.296215 47 H 13.195940 11.108674 4.702319 11.263281 2.453247 48 H 10.512140 10.143991 6.341845 8.983045 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758339 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501564508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2309 2050. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000719 -0.000002875 -0.000001810 2 9 0.000000477 -0.000002139 -0.000000267 3 9 -0.000000222 0.000001405 0.000000433 4 8 -0.000000281 0.000001391 0.000000670 5 7 -0.000000031 -0.000001003 0.000003250 6 7 0.000000061 -0.000000233 -0.000001443 7 7 0.000000002 0.000000490 0.000003342 8 7 0.000000216 -0.000001305 0.000005310 9 7 -0.000000343 0.000002170 -0.000000809 10 6 -0.000000069 0.000000091 0.000000109 11 6 0.000000050 -0.000000375 -0.000001594 12 6 0.000000267 -0.000001457 0.000001321 13 6 0.000000009 0.000000420 0.000000535 14 6 -0.000000135 0.000001087 -0.000002559 15 6 0.000000340 -0.000001013 -0.000001750 16 6 0.000000073 -0.000000646 -0.000000216 17 6 -0.000000426 0.000001896 0.000000535 18 6 0.000000274 -0.000001108 -0.000001591 19 6 0.000000026 -0.000000390 -0.000000082 20 6 -0.000000467 0.000002240 0.000000653 21 6 -0.000000037 -0.000001398 0.000003753 22 6 0.000000494 -0.000002730 -0.000001959 23 6 -0.000000273 0.000001016 0.000000568 24 6 0.000000108 -0.000000460 -0.000001447 25 6 -0.000000334 0.000000430 0.000004962 26 6 0.000000331 -0.000001263 -0.000001712 27 6 -0.000000149 0.000001047 -0.000000997 28 6 0.000000224 -0.000000502 -0.000001836 29 6 -0.000000092 0.000001736 -0.000000742 30 6 -0.000000021 0.000000934 -0.000001123 31 6 -0.000000669 0.000001500 -0.000000782 32 1 0.000000266 -0.000001273 -0.000001819 33 1 0.000000289 -0.000001359 0.000001348 34 1 0.000000427 -0.000002295 0.000001004 35 1 -0.000000321 0.000001900 -0.000002261 36 1 -0.000000225 0.000001463 -0.000002554 37 1 -0.000000006 0.000000655 -0.000003787 38 1 -0.000000349 0.000001443 0.000001763 39 1 -0.000000570 0.000002790 0.000000788 40 1 0.000000300 -0.000001285 -0.000000213 41 1 -0.000000689 0.000003385 0.000000938 42 1 0.000000536 -0.000002784 0.000003386 43 1 0.000000754 -0.000003585 -0.000002131 44 1 -0.000000375 0.000001133 0.000005867 45 1 0.000000541 -0.000002450 -0.000002084 46 1 -0.000000355 0.000001681 -0.000000769 47 1 0.000000248 -0.000001259 -0.000001789 48 1 -0.000000591 0.000002886 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000069 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= -8.64D-12 DEPred=-1.41D-11 R= 6.13D-01 Trust test= 6.13D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.17446097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29455 0.70545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55011 0.00000 -0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 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 0.000238 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.152575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702338 2.570467 2 9 0 -3.564997 -1.114177 1.737624 3 9 0 -6.999096 -1.095561 -1.435150 4 8 0 -0.862145 0.280416 -1.255495 5 7 0 -2.126951 2.034443 0.725084 6 7 0 1.548480 -1.023541 0.234882 7 7 0 -1.823594 2.734436 -0.388028 8 7 0 -3.505509 3.733552 0.729335 9 7 0 8.645257 0.941863 -1.674429 10 6 0 -1.552605 -0.212116 -0.136554 11 6 0 -0.885704 -1.564378 0.263638 12 6 0 -1.427512 0.802197 1.023174 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803190 -2.516042 -0.930995 15 6 0 0.477801 -1.384747 0.873807 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505768 -0.248692 -1.770253 18 6 0 2.649116 -0.969160 1.059424 19 6 0 -5.297604 -1.112384 0.175621 20 6 0 -4.837412 -0.458846 -2.113370 21 6 0 -3.131517 2.640535 1.374644 22 6 0 2.401409 -1.305539 2.367207 23 6 0 -5.712467 -0.887612 -1.128198 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680142 3.741452 -0.342060 26 6 0 5.121809 -0.587483 1.254839 27 6 0 4.012599 -0.151070 -0.844335 28 6 0 6.331136 -0.200165 0.703344 29 6 0 5.217107 0.237896 -1.407378 30 6 0 6.385650 0.216264 -0.634574 31 6 0 7.631340 0.616207 -1.208084 32 1 0 -1.529124 -2.009811 1.028748 33 1 0 -0.369370 1.031722 1.173165 34 1 0 -1.842809 0.403435 1.948687 35 1 0 -0.146162 -2.103340 -1.697953 36 1 0 -1.793758 -2.677179 -1.363977 37 1 0 -0.405022 -3.482868 -0.612492 38 1 0 -1.058667 1.234932 -1.317597 39 1 0 -2.798056 0.078650 -2.523533 40 1 0 -5.985816 -1.448927 0.941725 41 1 0 -5.195622 -0.296148 -3.123575 42 1 0 -3.545609 2.261292 2.298613 43 1 0 3.084231 -1.338175 3.204185 44 1 0 -2.700300 4.504347 -1.108272 45 1 0 5.100808 -0.913978 2.289286 46 1 0 3.102732 -0.136504 -1.433709 47 1 0 7.236256 -0.220277 1.300825 48 1 0 5.259459 0.559820 -2.442501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063946 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709493 3.119718 4.806283 7 N 5.921066 4.728923 6.523125 2.774726 1.349457 8 N 7.144555 4.951834 6.341173 4.780280 2.188015 9 N 9.346242 12.843664 15.778281 9.539586 11.090169 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966287 4.387396 5.651922 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945894 3.797042 6.067250 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127378 5.861577 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124446 5.184325 6.609315 25 C 7.062637 5.355856 6.576086 4.014755 2.087750 26 C 4.699993 8.716139 12.426203 6.546963 7.726555 27 C 4.971360 8.063129 11.067907 4.911045 6.703254 28 C 6.074220 9.991927 13.530336 7.470696 8.748324 29 C 6.288586 9.425736 12.288796 6.081298 7.855582 30 C 6.761532 10.315657 13.472685 7.274627 8.810155 31 C 8.186046 11.705955 14.731985 8.500252 10.048521 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267971 3.890441 7.435181 2.589533 2.072515 34 H 3.397279 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946723 6.931623 2.527982 5.188052 36 H 4.785276 3.898743 5.440784 3.102747 5.164744 37 H 3.825530 4.595562 7.061007 3.845090 5.932527 38 H 5.197542 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850909 3.421824 6.093933 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171099 6.684079 44 H 7.997369 6.357251 7.067210 4.608914 3.128953 45 H 4.430975 8.685655 12.661441 7.039095 7.961182 46 H 4.901272 7.447940 10.147253 3.990719 6.059949 47 H 6.773856 10.846978 14.522291 8.507031 9.648051 48 H 7.112382 9.906903 12.410770 6.241881 8.171117 6 7 8 9 10 6 N 0.000000 7 N 5.087366 0.000000 8 N 6.958248 2.252903 0.000000 9 N 7.607399 10.698831 12.696957 0.000000 10 C 3.226934 2.969654 4.486858 10.377529 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579281 2.425268 3.605171 10.428674 1.545785 13 C 4.666533 3.410018 4.383516 11.818157 1.533410 14 C 3.019468 5.376204 7.008328 10.088754 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653276 12.918550 2.574774 17 C 5.492393 3.693143 4.701724 12.209587 2.546597 18 C 1.376308 5.984720 7.752668 6.861463 4.433727 19 C 6.846917 5.213873 5.196277 14.214288 3.864318 20 C 6.827356 4.717728 5.237475 13.562338 3.841697 21 C 6.052015 2.196928 1.323246 12.283108 3.593648 22 C 2.313833 6.462459 7.935158 7.769895 4.806102 23 C 7.389034 5.365670 5.447592 14.484115 4.329446 24 C 2.452421 6.704200 8.605411 5.392099 5.544179 25 C 6.396817 1.322826 1.352472 11.742128 4.116343 26 C 3.741541 7.872280 9.663235 4.830548 6.828226 27 C 2.828037 6.526524 8.607478 4.831674 5.610363 28 C 4.875572 8.735136 10.594073 3.509015 7.928363 29 C 4.212726 7.539447 9.636866 3.509857 6.902645 30 C 5.068657 8.590325 10.586151 2.591064 7.965389 31 C 6.463134 9.723948 11.726075 1.162565 9.283272 32 H 3.327852 4.960026 6.081280 10.933324 2.142473 33 H 2.963550 2.729713 4.163201 9.454119 2.159293 34 H 4.058846 3.300632 3.916767 11.109294 2.193480 35 H 2.788123 5.285240 7.158649 9.303916 2.827150 36 H 4.057269 5.498995 6.957695 11.052913 2.764282 37 H 3.253076 6.381035 7.968076 10.129832 3.498754 38 H 3.782605 1.922947 4.052169 9.714904 1.932041 39 H 5.264604 3.544454 4.943678 11.507194 2.708017 40 H 7.579328 6.049203 5.749358 15.054184 4.727129 41 H 7.569098 5.295113 5.825795 13.971493 4.711786 42 H 6.403035 3.226026 2.152159 12.889653 4.002481 43 H 3.357720 7.319625 8.675942 7.741089 5.824843 44 H 7.100263 2.102367 2.149252 11.905187 4.950400 45 H 4.105072 8.272019 9.904629 5.631900 7.116545 46 H 2.446779 5.796934 7.957697 5.651584 4.833269 47 H 5.842282 9.677988 11.460579 3.491130 8.905628 48 H 4.842186 7.688918 9.846714 3.492782 7.233083 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572702 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568918 7.040525 5.325687 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166604 6.699140 8.332876 6.603243 4.727327 27 C 5.217127 5.830190 7.057438 5.365858 4.119316 28 C 7.357798 7.829664 9.436958 7.676781 5.974430 29 C 6.579118 7.097674 8.327161 6.637401 5.504343 30 C 7.539898 8.008555 9.439471 7.696284 6.304057 31 C 8.914087 9.331447 10.738668 9.001614 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025086 42 H 5.084483 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353314 6.867842 8.598601 6.913322 4.857715 46 H 4.563709 5.238373 6.214078 4.601213 3.711200 47 H 8.297506 8.728312 10.419846 8.653569 6.871321 48 H 7.042615 7.535597 8.578717 6.964287 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286966 6.822388 4.495997 4.968147 22 C 6.654565 7.289050 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792711 1.469597 9.263347 9.160905 25 C 4.872962 4.317713 7.249484 5.538847 5.043199 26 C 9.123299 9.148827 2.509597 10.488298 10.514155 27 C 8.115601 7.575797 2.480454 9.415111 8.945830 28 C 10.319257 10.143260 3.778283 11.676396 11.521166 29 C 9.436337 8.743969 3.759877 10.718595 10.103328 30 C 10.464986 9.967252 4.270428 11.786439 11.340183 31 C 11.810366 11.184778 5.698907 13.117174 12.547711 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623219 5.466240 5.743389 34 H 2.891723 4.125678 4.780397 4.168582 5.119715 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353743 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668795 4.780929 7.095493 4.354110 5.341676 43 H 7.573029 8.328271 2.219346 8.915062 9.581338 44 H 5.759224 4.866043 7.954523 6.319971 5.496431 45 H 9.244678 9.539163 2.743429 10.612913 10.879281 46 H 7.354772 6.618015 2.667357 8.608597 7.975697 47 H 11.249569 11.172440 4.654134 12.615847 12.549387 48 H 9.777730 8.828069 4.627650 11.004653 10.153463 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037197 8.844631 0.000000 24 C 7.818878 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589387 7.946450 0.000000 26 C 8.862947 3.025482 11.097318 1.402697 9.064227 27 C 7.984693 3.773955 9.757048 1.402233 7.758660 28 C 9.902627 4.408293 12.201455 2.424119 9.891024 29 C 9.122053 4.955587 10.990919 2.424830 8.704962 30 C 10.024496 5.215434 12.158398 2.801036 9.731450 31 C 11.251999 6.620271 13.428516 4.229534 10.809432 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816508 6.126076 4.650515 3.870171 34 H 2.644789 4.594468 5.109626 6.045816 4.134127 35 H 6.391991 4.863345 5.725939 4.887792 6.513149 36 H 6.129252 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636316 5.930454 5.351453 7.578925 38 H 3.677036 5.657198 5.118488 5.617437 3.140621 39 H 4.676563 7.271159 3.372597 7.414520 4.264839 40 H 5.005811 8.508708 2.162030 9.979218 6.286145 41 H 5.754877 9.427748 2.144408 9.833104 5.510597 42 H 1.081211 6.934984 5.133606 8.207320 3.148501 43 H 7.603478 1.080668 9.816030 2.946978 8.462061 44 H 3.134424 8.477096 6.176307 8.510969 1.081432 45 H 9.013451 2.728763 11.340495 2.164408 9.441409 46 H 7.380017 4.038002 8.852415 2.146097 7.047828 47 H 10.755483 5.068601 13.191472 3.407417 10.804135 48 H 9.450314 5.897568 11.144757 3.408387 8.807491 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725516 4.966986 6.828986 6.204682 7.040113 34 H 7.068893 6.511087 8.290271 7.818759 8.626460 35 H 6.226420 4.672827 7.165451 5.859221 7.012553 36 H 7.684406 6.353349 8.742043 7.592877 8.706708 37 H 6.512759 5.538050 7.608113 6.788539 7.732871 38 H 6.938076 5.278515 7.794414 6.355114 7.544671 39 H 8.800232 7.018369 9.686723 8.094072 9.376970 40 H 11.145378 10.239275 12.382389 11.570184 12.582161 41 H 11.211813 9.487219 12.145808 10.566715 11.856794 42 H 9.183088 8.533705 10.303094 9.726957 10.555361 43 H 2.918083 4.319907 4.253430 5.319743 5.296388 44 H 9.627898 8.173469 10.343173 8.998745 10.058158 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357892 3.258344 0.000000 34 H 9.988492 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256965 4.739253 0.000000 36 H 9.985147 2.498109 4.714013 4.523973 1.776346 37 H 9.041031 2.475312 4.855035 4.871368 1.774353 38 H 8.712694 4.031751 2.592358 3.460473 3.481579 39 H 10.525762 4.311677 4.524648 4.584619 3.532026 40 H 13.939634 4.492691 6.144238 4.648626 6.441873 41 H 13.001248 5.798417 6.596812 6.120344 5.549360 42 H 11.829092 4.890920 3.587056 2.544328 6.824866 43 H 6.630529 5.144576 4.654977 5.374496 5.920462 44 H 11.039492 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837090 5.912218 7.075692 6.696518 46 H 4.596277 5.570195 4.496225 6.015856 3.807044 47 H 2.674027 8.950326 7.709043 9.123496 8.187716 48 H 2.674470 8.045957 6.706671 8.351598 6.071862 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154009 4.697136 2.411792 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345639 4.643434 43 H 6.815850 5.598358 6.650638 8.331593 9.348623 44 H 7.243032 8.325245 3.664404 4.647506 7.102012 45 H 7.999391 6.733029 7.454297 9.302719 11.181026 46 H 5.516839 4.917000 4.383099 6.004441 9.485086 47 H 9.730298 8.526102 8.819270 10.742555 13.283890 48 H 7.835129 7.195734 6.452898 8.072275 11.914036 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773459 4.165658 9.284027 0.000000 45 H 11.648916 9.211024 2.254677 10.087563 0.000000 46 H 8.470172 7.992503 4.791077 7.437647 4.296215 47 H 13.195934 11.108663 4.702317 11.263258 2.453246 48 H 10.512148 10.144081 6.341850 8.983163 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498081616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3233 511. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002938 -0.000002088 2 9 0.000000426 -0.000002119 -0.000000392 3 9 -0.000000297 0.000001387 0.000000446 4 8 -0.000000313 0.000001412 0.000000617 5 7 0.000000256 -0.000000907 0.000002675 6 7 0.000000043 -0.000000246 -0.000001399 7 7 -0.000000324 0.000000314 0.000003838 8 7 -0.000000043 -0.000000755 0.000005066 9 7 -0.000000375 0.000002185 -0.000000804 10 6 0.000000004 0.000000101 0.000000232 11 6 0.000000171 -0.000000344 -0.000001436 12 6 0.000000168 -0.000001144 0.000001373 13 6 -0.000000103 0.000000419 0.000000205 14 6 -0.000000122 0.000001008 -0.000002588 15 6 0.000000199 -0.000001028 -0.000001573 16 6 0.000000185 -0.000000697 0.000000068 17 6 -0.000000419 0.000001879 0.000000600 18 6 0.000000340 -0.000001151 -0.000001596 19 6 0.000000063 -0.000000404 0.000000061 20 6 -0.000000435 0.000002236 0.000000689 21 6 0.000000332 -0.000001840 0.000003861 22 6 0.000000597 -0.000002640 -0.000001955 23 6 -0.000000225 0.000001101 0.000000300 24 6 0.000000108 -0.000000460 -0.000001461 25 6 -0.000000094 0.000000174 0.000004963 26 6 0.000000312 -0.000001303 -0.000001736 27 6 -0.000000178 0.000001081 -0.000000982 28 6 0.000000181 -0.000000627 -0.000001580 29 6 -0.000000339 0.000001761 -0.000000805 30 6 -0.000000122 0.000000918 -0.000001110 31 6 -0.000000356 0.000001579 -0.000000902 32 1 0.000000295 -0.000001243 -0.000001859 33 1 0.000000204 -0.000001394 0.000001360 34 1 0.000000436 -0.000002319 0.000000977 35 1 -0.000000315 0.000001911 -0.000002276 36 1 -0.000000228 0.000001475 -0.000002558 37 1 -0.000000027 0.000000663 -0.000003790 38 1 -0.000000323 0.000001424 0.000001742 39 1 -0.000000585 0.000002759 0.000000839 40 1 0.000000249 -0.000001296 -0.000000185 41 1 -0.000000696 0.000003372 0.000000957 42 1 0.000000402 -0.000002786 0.000003577 43 1 0.000000783 -0.000003584 -0.000002121 44 1 -0.000000412 0.000001167 0.000005865 45 1 0.000000553 -0.000002494 -0.000002106 46 1 -0.000000320 0.000001730 -0.000000755 47 1 0.000000300 -0.000001293 -0.000001802 48 1 -0.000000577 0.000002955 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005865 RMS 0.000001599 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 0.000000034 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.77D-11 DEPred=-4.15D-11 R= 4.27D-01 Trust test= 4.27D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.93208745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66808 0.33192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00000 0.00000 1.56347 A2 1.86984 0.00000 -0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 0.00000 2.27413 A6 1.95597 0.00000 -0.00000 0.00000 -0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 -0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 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1.98252 -0.00000 0.00000 -0.00000 0.00000 1.98252 A37 2.10951 0.00000 -0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 -0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 0.00000 -0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A47 2.20582 0.00000 -0.00000 0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 0.00000 2.11072 A50 2.12376 0.00000 -0.00000 0.00000 -0.00000 2.12376 A51 2.06677 0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 0.00000 0.00000 -0.00000 0.00000 2.14396 A56 2.21209 -0.00000 -0.00000 0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 -0.00000 0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 -0.00000 0.00000 2.10715 A59 2.25386 0.00000 -0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 -0.00000 0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 -0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12532 -0.00000 -0.00000 0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 -0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 -0.00000 0.00000 2.00230 A67 2.12290 0.00000 -0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 -0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 -0.00000 0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 -0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 -0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 -0.00000 0.00000 0.00000 2.09243 A81 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 0.00000 -0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 -0.00000 0.00000 -0.00000 -0.00430 D4 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 -0.72787 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 -0.00000 0.00000 3.10425 D9 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 -0.00000 0.00000 -0.98690 D11 1.09876 -0.00000 0.00000 -0.00000 0.00000 1.09876 D12 -3.12427 0.00000 0.00000 -0.00000 0.00000 -3.12427 D13 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 D14 -2.08959 -0.00000 0.00000 -0.00000 0.00000 -2.08959 D15 -0.02944 0.00000 0.00000 -0.00000 0.00000 -0.02944 D16 -0.00569 -0.00000 0.00000 -0.00000 0.00000 -0.00569 D17 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D18 -3.10441 0.00000 -0.00000 0.00000 -0.00000 -3.10441 D19 0.04457 0.00000 -0.00000 0.00000 -0.00000 0.04457 D20 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D21 -3.12261 0.00000 0.00000 -0.00000 0.00000 -3.12261 D22 0.00356 0.00000 -0.00000 -0.00000 -0.00000 0.00356 D23 -3.13490 0.00000 0.00000 -0.00000 0.00000 -3.13490 D24 0.00492 0.00000 0.00000 -0.00000 0.00000 0.00492 D25 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D26 0.00806 0.00000 -0.00000 0.00000 -0.00000 0.00806 D27 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D28 -0.00821 -0.00000 0.00000 -0.00000 0.00000 -0.00821 D29 3.13843 -0.00000 -0.00000 0.00000 -0.00000 3.13843 D30 -0.92046 0.00000 0.00000 -0.00000 0.00000 -0.92046 D31 1.24678 -0.00000 0.00000 -0.00000 0.00000 1.24678 D32 -2.98774 0.00000 0.00000 -0.00000 0.00000 -2.98774 D33 -2.99102 0.00000 0.00000 -0.00000 0.00000 -2.99102 D34 -0.82378 -0.00000 0.00000 -0.00000 0.00000 -0.82378 D35 1.22488 0.00000 0.00000 -0.00000 0.00000 1.22488 D36 1.17607 -0.00000 0.00000 -0.00000 0.00000 1.17607 D37 -2.93987 -0.00000 0.00000 -0.00000 0.00000 -2.93987 D38 -0.89121 0.00000 0.00000 -0.00000 0.00000 -0.89121 D39 1.16809 -0.00000 -0.00000 0.00000 -0.00000 1.16809 D40 -0.91639 0.00000 -0.00000 0.00000 -0.00000 -0.91639 D41 -3.01735 -0.00000 -0.00000 0.00000 -0.00000 -3.01735 D42 -3.06381 -0.00000 -0.00000 0.00000 -0.00000 -3.06381 D43 1.13490 0.00000 -0.00000 0.00000 -0.00000 1.13490 D44 -0.96607 -0.00000 -0.00000 0.00000 -0.00000 -0.96607 D45 -0.95781 -0.00000 -0.00000 0.00000 -0.00000 -0.95781 D46 -3.04228 0.00000 -0.00000 0.00000 -0.00000 -3.04228 D47 1.13994 -0.00000 -0.00000 0.00000 -0.00000 1.13994 D48 -3.09302 -0.00000 0.00000 -0.00000 0.00000 -3.09302 D49 0.05329 0.00000 0.00000 0.00000 0.00000 0.05329 D50 1.12966 0.00000 0.00000 -0.00000 0.00000 1.12966 D51 -2.00721 0.00000 0.00000 0.00000 0.00000 -2.00721 D52 -0.98315 -0.00000 0.00000 -0.00000 0.00000 -0.98315 D53 2.16317 -0.00000 0.00000 0.00000 0.00000 2.16317 D54 1.12620 0.00000 0.00000 -0.00000 0.00000 1.12620 D55 -0.97610 0.00000 0.00000 -0.00000 0.00000 -0.97610 D56 -3.06537 0.00000 0.00000 -0.00000 0.00000 -3.06537 D57 -1.06867 -0.00000 0.00000 -0.00000 0.00000 -1.06867 D58 3.11222 -0.00000 0.00000 -0.00000 0.00000 3.11222 D59 1.02295 -0.00000 0.00000 -0.00000 0.00000 1.02295 D60 -3.11750 0.00000 0.00000 -0.00000 0.00000 -3.11750 D61 1.06339 0.00000 0.00000 -0.00000 0.00000 1.06339 D62 -1.02588 0.00000 0.00000 -0.00000 0.00000 -1.02588 D63 1.92459 0.00000 0.00001 -0.00000 0.00000 1.92459 D64 -1.24467 0.00000 0.00000 -0.00000 0.00000 -1.24467 D65 -2.17972 0.00000 0.00001 -0.00000 0.00000 -2.17972 D66 0.93420 0.00000 0.00000 -0.00000 0.00000 0.93421 D67 -0.11355 0.00000 0.00000 -0.00000 0.00000 -0.11354 D68 3.00038 0.00000 0.00000 -0.00000 0.00000 3.00038 D69 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D70 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D71 3.13611 -0.00000 -0.00000 0.00000 -0.00000 3.13611 D72 -0.00470 -0.00000 -0.00000 0.00000 -0.00000 -0.00470 D73 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D74 0.00782 0.00000 0.00000 -0.00000 -0.00000 0.00782 D75 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D76 -3.12935 0.00000 0.00000 -0.00000 0.00000 -3.12935 D77 -3.13870 0.00000 0.00000 -0.00000 0.00000 -3.13870 D78 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D79 0.00213 0.00000 0.00000 -0.00000 0.00000 0.00213 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 -0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 -0.00000 0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D86 -3.13672 0.00000 0.00000 0.00000 0.00000 -3.13672 D87 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D88 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D89 -3.05757 0.00000 0.00001 0.00000 0.00002 -3.05755 D90 0.08450 0.00000 0.00001 0.00000 0.00002 0.08452 D91 0.08756 0.00000 0.00002 0.00000 0.00002 0.08757 D92 -3.05356 0.00000 0.00002 0.00000 0.00002 -3.05354 D93 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D94 0.00154 -0.00000 0.00000 -0.00000 0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D97 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 -0.00000 0.00000 -0.00000 3.13810 D101 -3.13732 0.00000 0.00000 -0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 0.00000 0.00000 0.01068 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00000 0.00000 -3.13139 D105 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D108 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.805974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702340 2.570468 2 9 0 -3.564997 -1.114173 1.737626 3 9 0 -6.999097 -1.095561 -1.435147 4 8 0 -0.862144 0.280411 -1.255497 5 7 0 -2.126948 2.034444 0.725079 6 7 0 1.548479 -1.023541 0.234883 7 7 0 -1.823591 2.734434 -0.388036 8 7 0 -3.505503 3.733555 0.729327 9 7 0 8.645253 0.941874 -1.674426 10 6 0 -1.552604 -0.212118 -0.136555 11 6 0 -0.885705 -1.564380 0.263641 12 6 0 -1.427510 0.802197 1.023172 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803192 -2.516047 -0.930991 15 6 0 0.477801 -1.384748 0.873809 16 6 0 -3.962325 -0.889771 0.466350 17 6 0 -3.505768 -0.248696 -1.770253 18 6 0 2.649115 -0.969161 1.059425 19 6 0 -5.297604 -1.112382 0.175624 20 6 0 -4.837412 -0.458850 -2.113369 21 6 0 -3.131513 2.640539 1.374638 22 6 0 2.401409 -1.305541 2.367208 23 6 0 -5.712467 -0.887613 -1.128196 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680138 3.741451 -0.342069 26 6 0 5.121811 -0.587502 1.254834 27 6 0 4.012594 -0.151050 -0.844328 28 6 0 6.331138 -0.200181 0.703339 29 6 0 5.217101 0.237919 -1.407370 30 6 0 6.385648 0.216269 -0.634573 31 6 0 7.631337 0.616214 -1.208082 32 1 0 -1.529125 -2.009810 1.028752 33 1 0 -0.369368 1.031721 1.173162 34 1 0 -1.842808 0.403438 1.948685 35 1 0 -0.146163 -2.103347 -1.697949 36 1 0 -1.793760 -2.677183 -1.363973 37 1 0 -0.405024 -3.482871 -0.612486 38 1 0 -1.058665 1.234927 -1.317600 39 1 0 -2.798055 0.078643 -2.523534 40 1 0 -5.985817 -1.448922 0.941728 41 1 0 -5.195622 -0.296154 -3.123575 42 1 0 -3.545605 2.261299 2.298608 43 1 0 3.084232 -1.338176 3.204186 44 1 0 -2.700295 4.504344 -1.108283 45 1 0 5.100814 -0.914014 2.289276 46 1 0 3.102724 -0.136470 -1.433698 47 1 0 7.236261 -0.220307 1.300816 48 1 0 5.259449 0.559859 -2.442489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063949 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119717 4.806280 7 N 5.921069 4.728923 6.523126 2.774725 1.349457 8 N 7.144558 4.951835 6.341175 4.780280 2.188015 9 N 9.346242 12.843662 15.778279 9.539583 11.090160 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945897 3.797042 6.067252 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127379 5.861579 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124445 5.184323 6.609311 25 C 7.062640 5.355856 6.576087 4.014754 2.087750 26 C 4.699993 8.716141 12.426203 6.546965 7.726561 27 C 4.971360 8.063125 11.067904 4.911038 6.703237 28 C 6.074220 9.991928 13.530336 7.470697 8.748327 29 C 6.288586 9.425731 12.288793 6.081291 7.855565 30 C 6.761532 10.315655 13.472684 7.274624 8.810147 31 C 8.186046 11.705953 14.731983 8.500249 10.048512 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267975 3.890441 7.435181 2.589533 2.072515 34 H 3.397283 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931624 2.527982 5.188052 36 H 4.785275 3.898743 5.440784 3.102746 5.164744 37 H 3.825528 4.595562 7.061007 3.845090 5.932526 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934187 2.570191 2.607899 5.836987 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850913 3.421825 6.093935 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171100 6.684080 44 H 7.997372 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685658 12.661442 7.039100 7.961197 46 H 4.901271 7.447933 10.147249 3.990705 6.059922 47 H 6.773856 10.846980 14.522292 8.507034 9.648059 48 H 7.112381 9.906897 12.410766 6.241871 8.171092 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698821 12.696944 0.000000 10 C 3.226933 2.969654 4.486859 10.377526 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428667 1.545785 13 C 4.666532 3.410018 4.383516 11.818154 1.533410 14 C 3.019469 5.376203 7.008328 10.088757 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918547 2.574774 17 C 5.492393 3.693143 4.701725 12.209584 2.546597 18 C 1.376308 5.984719 7.752666 6.861462 4.433726 19 C 6.846916 5.213873 5.196279 14.214286 3.864318 20 C 6.827355 4.717728 5.237476 13.562336 3.841697 21 C 6.052012 2.196928 1.323246 12.283097 3.593648 22 C 2.313833 6.462460 7.935160 7.769895 4.806103 23 C 7.389033 5.365671 5.447593 14.484113 4.329446 24 C 2.452421 6.704196 8.605406 5.392098 5.544177 25 C 6.396814 1.322826 1.352472 11.742116 4.116343 26 C 3.741541 7.872286 9.663242 4.830548 6.828228 27 C 2.828038 6.526505 8.607458 4.831674 5.610357 28 C 4.875571 8.735139 10.594077 3.509015 7.928364 29 C 4.212726 7.539428 9.636845 3.509857 6.902639 30 C 5.068657 8.590316 10.586141 2.591064 7.965387 31 C 6.463134 9.723939 11.726064 1.162565 9.283269 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963547 2.729713 4.163201 9.454111 2.159293 34 H 4.058845 3.300632 3.916767 11.109288 2.193480 35 H 2.788123 5.285240 7.158649 9.303919 2.827150 36 H 4.057269 5.498995 6.957696 11.052915 2.764282 37 H 3.253078 6.381034 7.968076 10.129837 3.498754 38 H 3.782603 1.922947 4.052169 9.714898 1.932041 39 H 5.264603 3.544455 4.943679 11.507192 2.708017 40 H 7.579327 6.049204 5.749360 15.054181 4.727129 41 H 7.569098 5.295114 5.825796 13.971491 4.711786 42 H 6.403033 3.226026 2.152159 12.889643 4.002482 43 H 3.357720 7.319626 8.675943 7.741088 5.824844 44 H 7.100260 2.102367 2.149252 11.905174 4.950400 45 H 4.105070 8.272034 9.904647 5.631900 7.116550 46 H 2.446781 5.796903 7.957665 5.651584 4.833259 47 H 5.842282 9.677997 11.460590 3.491130 8.905630 48 H 4.842187 7.688889 9.846682 3.492781 7.233074 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429633 22 C 3.911152 4.572704 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568915 7.040524 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699145 8.332877 6.603240 4.727326 27 C 5.217128 5.830177 7.057434 5.365865 4.119317 28 C 7.357798 7.829666 9.436958 7.676778 5.974430 29 C 6.579118 7.097662 8.327156 6.637408 5.504343 30 C 7.539898 8.008550 9.439469 7.696287 6.304057 31 C 8.914087 9.331441 10.738665 9.001617 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353312 6.867854 8.598604 6.913314 4.857714 46 H 4.563710 5.238352 6.214071 4.601226 3.711201 47 H 8.297505 8.728318 10.419848 8.653564 6.871320 48 H 7.042616 7.535580 8.578710 6.964297 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286967 6.822386 4.495998 4.968149 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792710 1.469597 9.263346 9.160904 25 C 4.872963 4.317713 7.249482 5.538848 5.043200 26 C 9.123300 9.148828 2.509596 10.488299 10.514156 27 C 8.115597 7.575793 2.480455 9.415107 8.945827 28 C 10.319257 10.143260 3.778283 11.676396 11.521166 29 C 9.436333 8.743965 3.759877 10.718592 10.103324 30 C 10.464984 9.967250 4.270427 11.786437 11.340181 31 C 11.810364 11.184776 5.698906 13.117172 12.547709 32 H 2.737014 3.852671 4.305994 3.966692 4.819043 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168581 5.119715 35 H 4.551928 3.838217 4.086938 5.570425 4.988464 36 H 3.353743 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668797 4.780930 7.095492 4.354111 5.341678 43 H 7.573029 8.328272 2.219346 8.915063 9.581339 44 H 5.759224 4.866043 7.954521 6.319972 5.496432 45 H 9.244681 9.539165 2.743429 10.612915 10.879283 46 H 7.354765 6.618008 2.667358 8.608591 7.975692 47 H 11.249571 11.172442 4.654133 12.615848 12.549388 48 H 9.777724 8.828063 4.627650 11.004648 10.153458 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818874 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589388 7.946446 0.000000 26 C 8.862954 3.025482 11.097319 1.402697 9.064234 27 C 7.984675 3.773954 9.757045 1.402233 7.758639 28 C 9.902630 4.408293 12.201455 2.424119 9.891027 29 C 9.122034 4.955586 10.990916 2.424830 8.704940 30 C 10.024488 5.215434 12.158397 2.801036 9.731440 31 C 11.251989 6.620270 13.428514 4.229534 10.809421 32 H 4.930825 4.211480 4.838606 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650511 3.870171 34 H 2.644789 4.594470 5.109626 6.045813 4.134127 35 H 6.391992 4.863344 5.725939 4.887793 6.513148 36 H 6.129253 5.779495 4.314443 6.389366 6.559636 37 H 6.991320 4.636315 5.930453 5.351455 7.578925 38 H 3.677036 5.657199 5.118488 5.617435 3.140621 39 H 4.676563 7.271159 3.372597 7.414519 4.264839 40 H 5.005812 8.508708 2.162030 9.979217 6.286146 41 H 5.754879 9.427749 2.144408 9.833103 5.510598 42 H 1.081211 6.934986 5.133607 8.207316 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462062 44 H 3.134424 8.477097 6.176308 8.510964 1.081432 45 H 9.013468 2.728764 11.340497 2.164408 9.441427 46 H 7.379989 4.038001 8.852409 2.146097 7.047795 47 H 10.755492 5.068601 13.191473 3.407417 10.804145 48 H 9.450287 5.897567 11.144752 3.408387 8.807459 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805073 6.137920 8.072446 7.516551 8.388427 33 H 5.725522 4.966971 6.828989 6.204668 7.040107 34 H 7.068898 6.511076 8.290274 7.818748 8.626456 35 H 6.226416 4.672835 7.165448 5.859228 7.012556 36 H 7.684402 6.353355 8.742041 7.592883 8.706710 37 H 6.512753 5.538063 7.608110 6.788550 7.732875 38 H 6.938080 5.278502 7.794416 6.355102 7.544666 39 H 8.800233 7.018364 9.686724 8.094067 9.376968 40 H 11.145379 10.239272 12.382389 11.570180 12.582159 41 H 11.211814 9.487216 12.145809 10.566711 11.856792 42 H 9.183095 8.533689 10.303097 9.726940 10.555353 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627905 8.173447 10.343176 8.998722 10.058148 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357885 3.258344 0.000000 34 H 9.988487 2.601623 1.779663 0.000000 35 H 8.253816 3.058795 4.256965 4.739253 0.000000 36 H 9.985149 2.498109 4.714013 4.523973 1.776346 37 H 9.041036 2.475312 4.855034 4.871368 1.774353 38 H 8.712688 4.031751 2.592359 3.460473 3.481579 39 H 10.525760 4.311676 4.524648 4.584619 3.532026 40 H 13.939632 4.492691 6.144238 4.648626 6.441873 41 H 13.001246 5.798417 6.596812 6.120344 5.549360 42 H 11.829083 4.890920 3.587056 2.544329 6.824867 43 H 6.630528 5.144576 4.654978 5.374498 5.920461 44 H 11.039480 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837088 5.912231 7.075703 6.696509 46 H 4.596277 5.570197 4.496200 6.015838 3.807059 47 H 2.674027 8.950326 7.709050 9.123502 8.187710 48 H 2.674469 8.045959 6.706651 8.351583 6.071873 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939456 6.139852 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345640 4.643436 43 H 6.815850 5.598358 6.650639 8.331593 9.348624 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999383 6.733016 7.454306 9.302722 11.181028 46 H 5.516851 4.917021 4.383078 6.004433 9.485081 47 H 9.730293 8.526095 8.819275 10.742557 13.283892 48 H 7.835139 7.195752 6.452880 8.072269 11.914031 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598093 0.000000 44 H 5.773460 4.165658 9.284028 0.000000 45 H 11.648918 9.211040 2.254679 10.087581 0.000000 46 H 8.470167 7.992477 4.791075 7.437612 4.296215 47 H 13.195935 11.108672 4.702318 11.263269 2.453246 48 H 10.512143 10.144056 6.341848 8.983128 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499339927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2839 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3332 2999. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002937 -0.000002002 2 9 0.000000433 -0.000002125 -0.000000361 3 9 -0.000000297 0.000001388 0.000000435 4 8 -0.000000296 0.000001380 0.000000623 5 7 0.000000035 -0.000000886 0.000002962 6 7 0.000000098 -0.000000244 -0.000001429 7 7 -0.000000144 0.000000359 0.000003607 8 7 0.000000044 -0.000001023 0.000005218 9 7 -0.000000444 0.000002156 -0.000000773 10 6 -0.000000037 0.000000072 0.000000202 11 6 0.000000093 -0.000000352 -0.000001499 12 6 0.000000215 -0.000001254 0.000001336 13 6 -0.000000104 0.000000415 0.000000282 14 6 -0.000000131 0.000001015 -0.000002592 15 6 0.000000266 -0.000001001 -0.000001592 16 6 0.000000137 -0.000000675 -0.000000060 17 6 -0.000000363 0.000001884 0.000000647 18 6 0.000000257 -0.000001141 -0.000001619 19 6 0.000000094 -0.000000395 0.000000037 20 6 -0.000000470 0.000002236 0.000000664 21 6 0.000000231 -0.000001701 0.000003830 22 6 0.000000579 -0.000002659 -0.000001930 23 6 -0.000000228 0.000001073 0.000000413 24 6 0.000000140 -0.000000460 -0.000001437 25 6 -0.000000184 0.000000294 0.000004952 26 6 0.000000288 -0.000001295 -0.000001727 27 6 -0.000000205 0.000001063 -0.000000980 28 6 0.000000150 -0.000000643 -0.000001502 29 6 -0.000000382 0.000001748 -0.000000847 30 6 -0.000000184 0.000000896 -0.000001090 31 6 -0.000000144 0.000001652 -0.000001001 32 1 0.000000306 -0.000001250 -0.000001848 33 1 0.000000239 -0.000001372 0.000001364 34 1 0.000000435 -0.000002305 0.000000974 35 1 -0.000000317 0.000001910 -0.000002268 36 1 -0.000000217 0.000001476 -0.000002550 37 1 -0.000000023 0.000000661 -0.000003788 38 1 -0.000000337 0.000001451 0.000001749 39 1 -0.000000575 0.000002770 0.000000821 40 1 0.000000264 -0.000001293 -0.000000199 41 1 -0.000000701 0.000003379 0.000000934 42 1 0.000000466 -0.000002752 0.000003458 43 1 0.000000772 -0.000003585 -0.000002133 44 1 -0.000000395 0.000001161 0.000005855 45 1 0.000000553 -0.000002467 -0.000002110 46 1 -0.000000316 0.000001709 -0.000000761 47 1 0.000000320 -0.000001269 -0.000001792 48 1 -0.000000565 0.000002937 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000015 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 5.91D-12 DEPred=-6.81D-12 R=-8.69D-01 Trust test=-8.69D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.22357278D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 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3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-1.610502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702335 2.570467 2 9 0 -3.564998 -1.114179 1.737623 3 9 0 -6.999095 -1.095561 -1.435153 4 8 0 -0.862145 0.280419 -1.255494 5 7 0 -2.126953 2.034443 0.725088 6 7 0 1.548481 -1.023540 0.234881 7 7 0 -1.823596 2.734438 -0.388024 8 7 0 -3.505513 3.733550 0.729340 9 7 0 8.645259 0.941856 -1.674431 10 6 0 -1.552605 -0.212115 -0.136554 11 6 0 -0.885703 -1.564377 0.263638 12 6 0 -1.427513 0.802197 1.023177 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803189 -2.516040 -0.930997 15 6 0 0.477802 -1.384746 0.873806 16 6 0 -3.962325 -0.889774 0.466346 17 6 0 -3.505767 -0.248689 -1.770254 18 6 0 2.649116 -0.969159 1.059423 19 6 0 -5.297603 -1.112385 0.175619 20 6 0 -4.837411 -0.458844 -2.113371 21 6 0 -3.131520 2.640533 1.374648 22 6 0 2.401409 -1.305536 2.367207 23 6 0 -5.712466 -0.887612 -1.128201 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680146 3.741453 -0.342055 26 6 0 5.121808 -0.587475 1.254841 27 6 0 4.012602 -0.151080 -0.844338 28 6 0 6.331136 -0.200159 0.703345 29 6 0 5.217110 0.237884 -1.407382 30 6 0 6.385652 0.216261 -0.634576 31 6 0 7.631342 0.616201 -1.208086 32 1 0 -1.529123 -2.009811 1.028747 33 1 0 -0.369371 1.031722 1.173168 34 1 0 -1.842811 0.403434 1.948688 35 1 0 -0.146161 -2.103336 -1.697954 36 1 0 -1.793757 -2.677177 -1.363979 37 1 0 -0.405020 -3.482865 -0.612495 38 1 0 -1.058667 1.234935 -1.317594 39 1 0 -2.798055 0.078653 -2.523532 40 1 0 -5.985816 -1.448930 0.941722 41 1 0 -5.195620 -0.296145 -3.123576 42 1 0 -3.545613 2.261288 2.298616 43 1 0 3.084231 -1.338173 3.204185 44 1 0 -2.700304 4.504348 -1.108266 45 1 0 5.100806 -0.913961 2.289291 46 1 0 3.102736 -0.136519 -1.433714 47 1 0 7.236255 -0.220265 1.300828 48 1 0 5.259463 0.559801 -2.442507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600763 4.267208 6.291880 0.000000 5 N 5.063943 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709493 3.119718 4.806285 7 N 5.921063 4.728922 6.523125 2.774726 1.349457 8 N 7.144552 4.951834 6.341172 4.780280 2.188015 9 N 9.346242 12.843666 15.778281 9.539588 11.090175 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661507 2.958339 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088316 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462164 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387395 5.651923 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945891 3.797041 6.067250 4.199744 1.341055 22 C 1.710911 6.002583 10.142559 5.127377 5.861577 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631324 11.124446 5.184325 6.609317 25 C 7.062634 5.355855 6.576085 4.014754 2.087749 26 C 4.699993 8.716139 12.426203 6.546962 7.726553 27 C 4.971361 8.063132 11.067907 4.911048 6.703263 28 C 6.074220 9.991928 13.530335 7.470695 8.748324 29 C 6.288587 9.425738 12.288796 6.081301 7.855591 30 C 6.761532 10.315659 13.472685 7.274628 8.810160 31 C 8.186046 11.705957 14.731985 8.500254 10.048527 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267969 3.890441 7.435181 2.589533 2.072515 34 H 3.397277 2.305130 6.347018 3.353151 2.058671 35 H 4.379796 4.946722 6.931622 2.527982 5.188052 36 H 4.785277 3.898742 5.440783 3.102748 5.164744 37 H 3.825532 4.595561 7.061007 3.845090 5.932526 38 H 5.197540 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850907 3.421823 6.093932 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171098 6.684078 44 H 7.997366 6.357250 7.067210 4.608914 3.128953 45 H 4.430975 8.685654 12.661440 7.039093 7.961176 46 H 4.901272 7.447944 10.147254 3.990724 6.059963 47 H 6.773856 10.846978 14.522291 8.507029 9.648049 48 H 7.112382 9.906906 12.410771 6.241885 8.171130 6 7 8 9 10 6 N 0.000000 7 N 5.087368 0.000000 8 N 6.958251 2.252903 0.000000 9 N 7.607399 10.698838 12.696965 0.000000 10 C 3.226935 2.969654 4.486858 10.377531 0.000000 11 C 2.493709 4.447934 5.928601 10.043732 1.559976 12 C 3.579283 2.425268 3.605171 10.428679 1.545785 13 C 4.666533 3.410017 4.383515 11.818158 1.533410 14 C 3.019467 5.376204 7.008327 10.088752 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653275 12.918551 2.574774 17 C 5.492393 3.693143 4.701723 12.209587 2.546597 18 C 1.376308 5.984721 7.752669 6.861463 4.433727 19 C 6.846917 5.213873 5.196276 14.214289 3.864318 20 C 6.827356 4.717728 5.237474 13.562339 3.841697 21 C 6.052017 2.196928 1.323246 12.283115 3.593648 22 C 2.313833 6.462458 7.935158 7.769896 4.806102 23 C 7.389034 5.365670 5.447590 14.484115 4.329446 24 C 2.452421 6.704203 8.605414 5.392099 5.544180 25 C 6.396819 1.322826 1.352472 11.742136 4.116343 26 C 3.741542 7.872278 9.663233 4.830548 6.828225 27 C 2.828037 6.526534 8.607489 4.831675 5.610366 28 C 4.875572 8.735136 10.594074 3.509015 7.928363 29 C 4.212726 7.539457 9.636878 3.509857 6.902648 30 C 5.068657 8.590330 10.586158 2.591064 7.965391 31 C 6.463134 9.723954 11.726083 1.162565 9.283273 32 H 3.327852 4.960025 6.081280 10.933324 2.142473 33 H 2.963552 2.729713 4.163201 9.454124 2.159293 34 H 4.058848 3.300632 3.916767 11.109298 2.193480 35 H 2.788122 5.285240 7.158648 9.303914 2.827150 36 H 4.057268 5.498996 6.957694 11.052911 2.764282 37 H 3.253074 6.381035 7.968076 10.129828 3.498754 38 H 3.782606 1.922947 4.052169 9.714907 1.932041 39 H 5.264603 3.544454 4.943677 11.507195 2.708017 40 H 7.579328 6.049203 5.749357 15.054185 4.727129 41 H 7.569098 5.295113 5.825793 13.971493 4.711786 42 H 6.403037 3.226026 2.152159 12.889661 4.002481 43 H 3.357720 7.319624 8.675941 7.741089 5.824842 44 H 7.100265 2.102367 2.149252 11.905196 4.950400 45 H 4.105072 8.272012 9.904622 5.631900 7.116543 46 H 2.446779 5.796949 7.957713 5.651584 4.833274 47 H 5.842283 9.677985 11.460577 3.491130 8.905627 48 H 4.842186 7.688932 9.846730 3.492782 7.233087 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894824 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572702 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568920 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166605 6.699139 8.332875 6.603245 4.727327 27 C 5.217127 5.830197 7.057440 5.365854 4.119316 28 C 7.357798 7.829664 9.436957 7.676781 5.974431 29 C 6.579117 7.097681 8.327163 6.637397 5.504343 30 C 7.539898 8.008559 9.439472 7.696283 6.304057 31 C 8.914087 9.331451 10.738669 9.001612 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235409 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915533 6.385464 5.613511 43 H 4.945540 5.449203 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979283 45 H 6.353315 6.867838 8.598599 6.913326 4.857716 46 H 4.563708 5.238383 6.214082 4.601206 3.711199 47 H 8.297506 8.728310 10.419845 8.653571 6.871321 48 H 7.042614 7.535607 8.578720 6.964281 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738758 4.286965 6.822389 4.495996 4.968147 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792711 1.469597 9.263348 9.160905 25 C 4.872962 4.317712 7.249485 5.538846 5.043199 26 C 9.123298 9.148826 2.509597 10.488297 10.514154 27 C 8.115603 7.575798 2.480454 9.415112 8.945831 28 C 10.319257 10.143259 3.778283 11.676396 11.521165 29 C 9.436339 8.743970 3.759877 10.718597 10.103328 30 C 10.464987 9.967252 4.270428 11.786440 11.340183 31 C 11.810368 11.184778 5.698907 13.117175 12.547711 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623221 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551926 3.838215 4.086938 5.570423 4.988462 36 H 3.353742 2.998931 5.341285 4.134716 3.840106 37 H 4.532377 4.627627 4.294389 5.493421 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668794 4.780928 7.095495 4.354108 5.341675 43 H 7.573029 8.328270 2.219346 8.915062 9.581338 44 H 5.759223 4.866042 7.954524 6.319970 5.496430 45 H 9.244677 9.539161 2.743429 10.612912 10.879280 46 H 7.354774 6.618018 2.667357 8.608599 7.975698 47 H 11.249568 11.172439 4.654134 12.615846 12.549386 48 H 9.777733 8.828071 4.627650 11.004655 10.153464 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037196 8.844631 0.000000 24 C 7.818881 2.537353 9.797082 0.000000 25 C 2.088739 7.657310 5.589386 7.946453 0.000000 26 C 8.862946 3.025482 11.097318 1.402697 9.064225 27 C 7.984703 3.773955 9.757049 1.402233 7.758670 28 C 9.902628 4.408293 12.201455 2.424119 9.891024 29 C 9.122063 4.955587 10.990920 2.424830 8.704973 30 C 10.024502 5.215435 12.158399 2.801036 9.731456 31 C 11.252006 6.620271 13.428516 4.229534 10.809439 32 H 4.930824 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816507 6.126076 4.650518 3.870171 34 H 2.644789 4.594468 5.109626 6.045818 4.134127 35 H 6.391991 4.863346 5.725937 4.887791 6.513148 36 H 6.129251 5.779495 4.314442 6.389364 6.559636 37 H 6.991319 4.636316 5.930453 5.351451 7.578925 38 H 3.677036 5.657197 5.118488 5.617438 3.140621 39 H 4.676562 7.271158 3.372597 7.414520 4.264838 40 H 5.005810 8.508708 2.162030 9.979219 6.286144 41 H 5.754877 9.427748 2.144408 9.833104 5.510596 42 H 1.081211 6.934984 5.133605 8.207323 3.148502 43 H 7.603478 1.080668 9.816030 2.946978 8.462060 44 H 3.134424 8.477095 6.176306 8.510972 1.081432 45 H 9.013446 2.728763 11.340494 2.164408 9.441402 46 H 7.380032 4.038002 8.852416 2.146097 7.047844 47 H 10.755481 5.068601 13.191471 3.407417 10.804132 48 H 9.450329 5.897568 11.144758 3.408387 8.807508 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725515 4.966995 6.828986 6.204691 7.040117 34 H 7.068892 6.511093 8.290272 7.818765 8.626464 35 H 6.226422 4.672823 7.165452 5.859217 7.012552 36 H 7.684407 6.353345 8.742044 7.592873 8.706707 37 H 6.512761 5.538043 7.608113 6.788532 7.732867 38 H 6.938074 5.278520 7.794413 6.355120 7.544673 39 H 8.800230 7.018370 9.686722 8.094073 9.376970 40 H 11.145379 10.239277 12.382389 11.570185 12.582162 41 H 11.211812 9.487219 12.145807 10.566715 11.856793 42 H 9.183088 8.533714 10.303095 9.726967 10.555367 43 H 2.918083 4.319907 4.253430 5.319744 5.296388 44 H 9.627896 8.173480 10.343172 8.998757 10.058164 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357897 3.258344 0.000000 34 H 9.988496 2.601623 1.779663 0.000000 35 H 8.253812 3.058795 4.256966 4.739253 0.000000 36 H 9.985145 2.498108 4.714014 4.523973 1.776346 37 H 9.041027 2.475312 4.855035 4.871368 1.774353 38 H 8.712696 4.031751 2.592358 3.460473 3.481579 39 H 10.525762 4.311677 4.524648 4.584619 3.532025 40 H 13.939635 4.492691 6.144238 4.648626 6.441871 41 H 13.001247 5.798417 6.596812 6.120344 5.549358 42 H 11.829099 4.890919 3.587056 2.544328 6.824865 43 H 6.630530 5.144576 4.654976 5.374496 5.920462 44 H 11.039500 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837091 5.912212 7.075688 6.696522 46 H 4.596277 5.570193 4.496238 6.015865 3.807036 47 H 2.674027 8.950327 7.709041 9.123495 8.187718 48 H 2.674470 8.045956 6.706683 8.351607 6.071855 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154010 4.697137 2.411793 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393124 7.164718 4.507246 5.345638 4.643433 43 H 6.815851 5.598359 6.650637 8.331592 9.348624 44 H 7.243032 8.325244 3.664404 4.647506 7.102011 45 H 7.999394 6.733034 7.454293 9.302718 11.181026 46 H 5.516833 4.916989 4.383109 6.004443 9.485088 47 H 9.730300 8.526104 8.819267 10.742553 13.283890 48 H 7.835123 7.195725 6.452906 8.072277 11.914038 41 42 43 44 45 41 H 0.000000 42 H 6.217970 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773458 4.165658 9.284025 0.000000 45 H 11.648915 9.211018 2.254676 10.087556 0.000000 46 H 8.470173 7.992516 4.791077 7.437664 4.296215 47 H 13.195932 11.108661 4.702317 11.263254 2.453245 48 H 10.512148 10.144095 6.341851 8.983181 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497690137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2831 2500. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1475 484. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002960 -0.000002088 2 9 0.000000428 -0.000002124 -0.000000366 3 9 -0.000000284 0.000001388 0.000000449 4 8 -0.000000293 0.000001374 0.000000596 5 7 0.000000148 -0.000000918 0.000002804 6 7 0.000000110 -0.000000242 -0.000001412 7 7 -0.000000229 0.000000345 0.000003707 8 7 -0.000000018 -0.000000869 0.000005129 9 7 -0.000000447 0.000002161 -0.000000777 10 6 0.000000018 0.000000088 0.000000242 11 6 0.000000133 -0.000000345 -0.000001463 12 6 0.000000199 -0.000001186 0.000001350 13 6 -0.000000093 0.000000429 0.000000182 14 6 -0.000000119 0.000000994 -0.000002607 15 6 0.000000211 -0.000001005 -0.000001530 16 6 0.000000121 -0.000000707 0.000000055 17 6 -0.000000410 0.000001884 0.000000601 18 6 0.000000272 -0.000001167 -0.000001632 19 6 0.000000081 -0.000000397 0.000000058 20 6 -0.000000473 0.000002225 0.000000698 21 6 0.000000297 -0.000001758 0.000003847 22 6 0.000000616 -0.000002619 -0.000001925 23 6 -0.000000216 0.000001103 0.000000308 24 6 0.000000154 -0.000000458 -0.000001441 25 6 -0.000000138 0.000000215 0.000004992 26 6 0.000000270 -0.000001305 -0.000001751 27 6 -0.000000203 0.000001071 -0.000000961 28 6 0.000000150 -0.000000676 -0.000001440 29 6 -0.000000435 0.000001760 -0.000000859 30 6 -0.000000224 0.000000894 -0.000001092 31 6 -0.000000097 0.000001661 -0.000001010 32 1 0.000000304 -0.000001243 -0.000001851 33 1 0.000000219 -0.000001383 0.000001366 34 1 0.000000430 -0.000002318 0.000000976 35 1 -0.000000317 0.000001914 -0.000002269 36 1 -0.000000223 0.000001481 -0.000002551 37 1 -0.000000032 0.000000666 -0.000003786 38 1 -0.000000336 0.000001448 0.000001753 39 1 -0.000000572 0.000002761 0.000000839 40 1 0.000000253 -0.000001296 -0.000000190 41 1 -0.000000697 0.000003373 0.000000949 42 1 0.000000423 -0.000002763 0.000003527 43 1 0.000000779 -0.000003584 -0.000002133 44 1 -0.000000404 0.000001162 0.000005858 45 1 0.000000561 -0.000002489 -0.000002117 46 1 -0.000000305 0.000001736 -0.000000758 47 1 0.000000336 -0.000001287 -0.000001804 48 1 -0.000000559 0.000002966 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000001599 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 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= -4.55D-12 DEPred=-1.61D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.88390504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 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A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00001 0.00001 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00001 -0.00001 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00001 -0.00001 -0.00524 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.144350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702359 2.570471 2 9 0 -3.564995 -1.114153 1.737637 3 9 0 -6.999104 -1.095558 -1.435127 4 8 0 -0.862144 0.280386 -1.255509 5 7 0 -2.126932 2.034446 0.725053 6 7 0 1.548475 -1.023545 0.234889 7 7 0 -1.823576 2.734422 -0.388070 8 7 0 -3.505474 3.733568 0.729291 9 7 0 8.645237 0.941926 -1.674409 10 6 0 -1.552603 -0.212128 -0.136560 11 6 0 -0.885708 -1.564388 0.263648 12 6 0 -1.427500 0.802199 1.023156 13 6 0 -3.028602 -0.454417 -0.474302 14 6 0 -0.803199 -2.516066 -0.930975 15 6 0 0.477798 -1.384757 0.873815 16 6 0 -3.962325 -0.889763 0.466359 17 6 0 -3.505771 -0.248714 -1.770252 18 6 0 2.649112 -0.969170 1.059428 19 6 0 -5.297606 -1.112370 0.175639 20 6 0 -4.837418 -0.458865 -2.113362 21 6 0 -3.131488 2.640557 1.374612 22 6 0 2.401410 -1.305557 2.367210 23 6 0 -5.712472 -0.887613 -1.128182 24 6 0 3.944247 -0.567406 0.492925 25 6 0 -2.680114 3.741447 -0.342109 26 6 0 5.121818 -0.587572 1.254816 27 6 0 4.012572 -0.150969 -0.844299 28 6 0 6.331142 -0.200237 0.703325 29 6 0 5.217077 0.238013 -1.407338 30 6 0 6.385636 0.216296 -0.634561 31 6 0 7.631323 0.616255 -1.208067 32 1 0 -1.529130 -2.009810 1.028763 33 1 0 -0.369356 1.031718 1.173142 34 1 0 -1.842799 0.403451 1.948674 35 1 0 -0.146167 -2.103377 -1.697935 36 1 0 -1.793768 -2.677200 -1.363957 37 1 0 -0.405039 -3.482891 -0.612461 38 1 0 -1.058661 1.234902 -1.317622 39 1 0 -2.798059 0.078613 -2.523538 40 1 0 -5.985819 -1.448898 0.941749 41 1 0 -5.195629 -0.296178 -3.123568 42 1 0 -3.545577 2.261330 2.298589 43 1 0 3.084234 -1.338190 3.204187 44 1 0 -2.700270 4.504331 -1.108331 45 1 0 5.100833 -0.914154 2.289236 46 1 0 3.102693 -0.136336 -1.433652 47 1 0 7.236276 -0.220419 1.300784 48 1 0 5.259413 0.560017 -2.442437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600777 4.267208 6.291880 0.000000 5 N 5.063967 3.606526 6.180725 2.932413 0.000000 6 N 2.560063 5.330482 8.709491 3.119713 4.806266 7 N 5.921087 4.728922 6.523125 2.774724 1.349457 8 N 7.144576 4.951839 6.341184 4.780282 2.188015 9 N 9.346241 12.843647 15.778276 9.539570 11.090114 10 C 3.853437 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362330 2.389893 3.834728 12 C 3.661529 2.958339 6.378667 2.405043 1.447931 13 C 5.010276 2.369735 4.135110 2.417387 2.906184 14 C 3.915795 4.088321 6.376617 2.815838 5.020146 15 C 1.747397 4.142896 7.830639 3.016980 4.300895 16 C 5.223974 1.350692 3.588875 3.734327 3.462166 17 C 6.250057 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252688 9.966285 4.387396 5.651912 19 C 6.530858 2.332763 2.343063 4.864286 4.500831 20 C 7.395906 4.108364 2.353352 4.133425 4.649725 21 C 5.945914 3.797046 6.067260 4.199746 1.341055 22 C 1.710911 6.002581 10.142560 5.127387 5.861585 23 C 7.490148 3.588300 1.338984 4.990603 4.982872 24 C 3.976184 7.631314 11.124444 5.184320 6.609291 25 C 7.062658 5.355858 6.576091 4.014755 2.087749 26 C 4.699992 8.716142 12.426206 6.546976 7.726578 27 C 4.971359 8.063104 11.067897 4.911010 6.703165 28 C 6.074219 9.991926 13.530337 7.470703 8.748331 29 C 6.288585 9.425710 12.288786 6.081264 7.855490 30 C 6.761531 10.315643 13.472681 7.274614 8.810110 31 C 8.186045 11.705939 14.731980 8.500238 10.048470 32 H 2.768399 2.334405 6.068543 3.302691 4.099465 33 H 3.267994 3.890440 7.435181 2.589535 2.072515 34 H 3.397298 2.305129 6.347017 3.353151 2.058671 35 H 4.379785 4.946727 6.931631 2.527982 5.188052 36 H 4.785269 3.898750 5.440789 3.102741 5.164744 37 H 3.825514 4.595563 7.061008 3.845089 5.932527 38 H 5.197558 4.597214 6.382297 0.976513 2.439876 39 H 6.458074 4.490934 4.495786 2.323010 3.850849 40 H 6.934187 2.570191 2.607898 5.836987 5.203043 41 H 8.351363 5.192241 2.596606 4.754068 5.446155 42 H 5.850928 3.421831 6.093945 4.874071 2.130738 43 H 2.446363 6.812724 11.102062 6.171108 6.684088 44 H 7.997390 6.357252 7.067215 4.608913 3.128953 45 H 4.430973 8.685668 12.661447 7.039122 7.961249 46 H 4.901270 7.447904 10.147236 3.990655 6.059809 47 H 6.773856 10.846984 14.522297 8.507047 9.648085 48 H 7.112380 9.906869 12.410755 6.241831 8.170987 6 7 8 9 10 6 N 0.000000 7 N 5.087349 0.000000 8 N 6.958230 2.252903 0.000000 9 N 7.607399 10.698773 12.696882 0.000000 10 C 3.226926 2.969653 4.486861 10.377512 0.000000 11 C 2.493709 4.447933 5.928604 10.043734 1.559975 12 C 3.579265 2.425268 3.605171 10.428634 1.545785 13 C 4.666528 3.410017 4.383522 11.818144 1.533410 14 C 3.019475 5.376202 7.008331 10.088773 2.549673 15 C 1.298095 4.884292 6.487264 8.866451 2.553124 16 C 5.517281 4.294068 4.653283 12.918537 2.574774 17 C 5.492391 3.693144 4.701733 12.209578 2.546597 18 C 1.376308 5.984712 7.752655 6.861462 4.433724 19 C 6.846914 5.213872 5.196286 14.214277 3.864318 20 C 6.827355 4.717728 5.237485 13.562333 3.841697 21 C 6.051996 2.196928 1.323246 12.283042 3.593651 22 C 2.313833 6.462469 7.935164 7.769893 4.806107 23 C 7.389032 5.365670 5.447602 14.484108 4.329447 24 C 2.452421 6.704178 8.605381 5.392098 5.544171 25 C 6.396799 1.322826 1.352472 11.742057 4.116344 26 C 3.741538 7.872307 9.663260 4.830549 6.828234 27 C 2.828041 6.526427 8.607371 4.831675 5.610331 28 C 4.875570 8.735147 10.594079 3.509015 7.928366 29 C 4.212729 7.539347 9.636751 3.509857 6.902613 30 C 5.068657 8.590278 10.586093 2.591064 7.965375 31 C 6.463134 9.723895 11.726007 1.162565 9.283256 32 H 3.327853 4.960025 6.081283 10.933326 2.142472 33 H 2.963529 2.729714 4.163200 9.454073 2.159293 34 H 4.058831 3.300632 3.916767 11.109256 2.193479 35 H 2.788127 5.285239 7.158652 9.303934 2.827151 36 H 4.057273 5.498991 6.957699 11.052930 2.764281 37 H 3.253090 6.381033 7.968079 10.129868 3.498754 38 H 3.782596 1.922946 4.052170 9.714873 1.932041 39 H 5.264601 3.544455 4.943686 11.507187 2.708017 40 H 7.579324 6.049203 5.749366 15.054173 4.727130 41 H 7.569098 5.295114 5.825806 13.971490 4.711786 42 H 6.403017 3.226026 2.152159 12.889588 4.002485 43 H 3.357720 7.319636 8.675949 7.741084 5.824848 44 H 7.100246 2.102367 2.149253 11.905112 4.950401 45 H 4.105065 8.272092 9.904709 5.631902 7.116567 46 H 2.446787 5.796777 7.957535 5.651584 4.833216 47 H 5.842279 9.678028 11.460620 3.491130 8.905640 48 H 4.842191 7.688771 9.846549 3.492781 7.233038 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067795 0.000000 15 C 1.504566 2.904348 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818047 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444978 5.903705 4.274698 2.218506 19 C 4.435866 4.400179 2.450247 4.836802 5.823825 20 C 4.742190 4.801621 2.440974 4.680282 6.167011 21 C 4.894827 2.531137 3.606651 6.109617 5.429631 22 C 3.911152 4.572709 6.187379 4.755300 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937105 5.568898 7.040519 5.325694 3.581817 25 C 5.633713 3.474503 4.212386 6.559424 6.142381 26 C 6.166600 6.699157 8.332882 6.603227 4.727324 27 C 5.217131 5.830121 7.057415 5.365898 4.119318 28 C 7.357796 7.829668 9.436960 7.676772 5.974429 29 C 6.579121 7.097606 8.327138 6.637440 5.504345 30 C 7.539899 8.008522 9.439461 7.696300 6.304057 31 C 8.914088 9.331410 10.738656 9.001632 7.714350 32 H 1.094437 2.813850 2.631894 2.150313 2.107714 33 H 2.798851 1.093089 3.463273 4.147566 2.578104 34 H 2.761834 1.089980 2.830703 4.230452 3.120605 35 H 2.164542 4.181929 3.539037 1.090978 2.742197 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699219 4.009218 1.093038 2.718562 38 H 3.219683 2.408842 2.728673 3.779487 3.745092 39 H 3.758317 3.870536 2.129938 3.639792 4.941123 40 H 5.146289 5.084519 3.426270 5.612975 6.464292 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084487 2.870896 3.915542 6.385471 5.613509 43 H 4.945540 5.449211 7.188817 5.796472 3.496614 44 H 6.481074 4.457462 5.009888 7.274360 6.979282 45 H 6.353305 6.867893 8.598616 6.913283 4.857709 46 H 4.563717 5.238264 6.214041 4.601282 3.711204 47 H 8.297502 8.728336 10.419856 8.653549 6.871318 48 H 7.042622 7.535503 8.578684 6.964344 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638459 6.812396 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738766 4.286974 6.822375 4.496005 4.968157 22 C 6.654565 7.289053 1.372883 8.007194 8.555293 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913185 7.792708 1.469597 9.263342 9.160903 25 C 4.872965 4.317718 7.249474 5.538851 5.043205 26 C 9.123302 9.148834 2.509596 10.488300 10.514161 27 C 8.115580 7.575780 2.480455 9.415094 8.945817 28 C 10.319257 10.143264 3.778282 11.676396 11.521170 29 C 9.436315 8.743952 3.759877 10.718578 10.103315 30 C 10.464975 9.967245 4.270427 11.786430 11.340178 31 C 11.810354 11.184770 5.698906 13.117164 12.547706 32 H 2.737013 3.852668 4.305993 3.966690 4.819040 33 H 4.135343 4.487781 3.623208 5.466239 5.743390 34 H 2.891722 4.125677 4.780388 4.168580 5.119714 35 H 4.551933 3.838222 4.086938 5.570432 4.988470 36 H 3.353749 2.998929 5.341287 4.134723 3.840108 37 H 4.532378 4.627626 4.294396 5.493423 5.571663 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148514 40 H 2.152477 3.866009 8.649047 1.083426 3.410674 41 H 3.842000 2.165488 8.915736 3.400197 1.084112 42 H 3.668805 4.780938 7.095479 4.354121 5.341688 43 H 7.573030 8.328275 2.219346 8.915062 9.581341 44 H 5.759226 4.866047 7.954513 6.319974 5.496436 45 H 9.244691 9.539177 2.743427 10.612922 10.879292 46 H 7.354739 6.617985 2.667358 8.608571 7.975675 47 H 11.249576 11.172450 4.654133 12.615852 12.549396 48 H 9.777700 8.828043 4.627650 11.004629 10.153443 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037206 8.844632 0.000000 24 C 7.818850 2.537353 9.797078 0.000000 25 C 2.088739 7.657320 5.589392 7.946424 0.000000 26 C 8.862969 3.025483 11.097322 1.402697 9.064255 27 C 7.984596 3.773952 9.757035 1.402233 7.758553 28 C 9.902631 4.408293 12.201457 2.424119 9.891034 29 C 9.121951 4.955584 10.990905 2.424829 8.704848 30 C 10.024444 5.215432 12.158392 2.801035 9.731395 31 C 11.251938 6.620269 13.428509 4.229534 10.809368 32 H 4.930828 4.211479 4.838604 5.685552 6.023372 33 H 3.202861 3.816516 6.126076 4.650491 3.870171 34 H 2.644789 4.594473 5.109625 6.045797 4.134127 35 H 6.391995 4.863340 5.725946 4.887797 6.513150 36 H 6.129257 5.779492 4.314448 6.389370 6.559635 37 H 6.991323 4.636310 5.930454 5.351468 7.578926 38 H 3.677037 5.657209 5.118488 5.617427 3.140621 39 H 4.676570 7.271163 3.372597 7.414518 4.264844 40 H 5.005819 8.508707 2.162030 9.979212 6.286149 41 H 5.754887 9.427751 2.144408 9.833104 5.510603 42 H 1.081211 6.934987 5.133618 8.207292 3.148501 43 H 7.603483 1.080668 9.816031 2.946977 8.462070 44 H 3.134424 8.477106 6.176311 8.510942 1.081432 45 H 9.013523 2.728765 11.340503 2.164407 9.441490 46 H 7.379871 4.037999 8.852393 2.146097 7.047661 47 H 10.755517 5.068601 13.191478 3.407417 10.804178 48 H 9.450171 5.897564 11.144737 3.408387 8.807325 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788859 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137925 8.072444 7.516556 8.388428 33 H 5.725536 4.966902 6.828991 6.204602 7.040073 34 H 7.068907 6.511025 8.290274 7.818698 8.626429 35 H 6.226401 4.672869 7.165439 5.859261 7.012567 36 H 7.684390 6.353383 8.742034 7.592911 8.706721 37 H 6.512737 5.538117 7.608104 6.788604 7.732900 38 H 6.938096 5.278454 7.794424 6.355055 7.544647 39 H 8.800240 7.018351 9.686729 8.094054 9.376964 40 H 11.145380 10.239259 12.382388 11.570167 12.582152 41 H 11.211819 9.487209 12.145813 10.566705 11.856792 42 H 9.183107 8.533614 10.303095 9.726861 10.555309 43 H 2.918086 4.319901 4.253429 5.319737 5.296383 44 H 9.627928 8.173358 10.343184 8.998625 10.058101 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357849 3.258345 0.000000 34 H 9.988457 2.601625 1.779663 0.000000 35 H 8.253830 3.058795 4.256962 4.739252 0.000000 36 H 9.985163 2.498110 4.714011 4.523974 1.776346 37 H 9.041064 2.475311 4.855033 4.871367 1.774353 38 H 8.712666 4.031751 2.592360 3.460473 3.481579 39 H 10.525755 4.311674 4.524649 4.584618 3.532030 40 H 13.939624 4.492691 6.144238 4.648625 6.441880 41 H 13.001245 5.798414 6.596813 6.120343 5.549367 42 H 11.829032 4.890925 3.587054 2.544329 6.824871 43 H 6.630525 5.144576 4.654985 5.374502 5.920456 44 H 11.039424 6.955054 4.764171 5.186305 7.108649 45 H 4.580029 6.837080 5.912280 7.075739 6.696476 46 H 4.596278 5.570205 4.496094 6.015762 3.807123 47 H 2.674027 8.950322 7.709071 9.123517 8.187692 48 H 2.674470 8.045966 6.706561 8.351514 6.071923 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980839 4.814774 0.000000 39 H 3.154003 4.697135 2.411793 0.000000 40 H 4.939463 6.139854 6.048506 4.950082 0.000000 41 H 4.509785 6.277783 4.766567 2.499770 4.298833 42 H 6.393134 7.164724 4.507248 5.345647 4.643446 43 H 6.815848 5.598353 6.650649 8.331598 9.348622 44 H 7.243030 8.325244 3.664403 4.647511 7.102015 45 H 7.999354 6.732969 7.454343 9.302734 11.181034 46 H 5.516899 4.917109 4.382993 6.004409 9.485062 47 H 9.730278 8.526073 8.819296 10.742567 13.283895 48 H 7.835181 7.195828 6.452809 8.072248 11.914013 41 42 43 44 45 41 H 0.000000 42 H 6.217983 0.000000 43 H 10.472937 7.598095 0.000000 44 H 5.773465 4.165658 9.284037 0.000000 45 H 11.648926 9.211091 2.254687 10.087648 0.000000 46 H 8.470155 7.992367 4.791069 7.437473 4.296215 47 H 13.195943 11.108693 4.702320 11.263305 2.453248 48 H 10.512132 10.143947 6.341842 8.982984 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758338 0.0625086 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1503257806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1344 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2422 659. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000697 -0.000002846 -0.000001853 2 9 0.000000455 -0.000002124 -0.000000338 3 9 -0.000000281 0.000001397 0.000000424 4 8 -0.000000319 0.000001473 0.000000679 5 7 0.000000261 -0.000000904 0.000002816 6 7 -0.000000038 -0.000000253 -0.000001371 7 7 -0.000000292 0.000000382 0.000003768 8 7 0.000000058 -0.000000910 0.000005157 9 7 -0.000000355 0.000002179 -0.000000798 10 6 -0.000000093 0.000000114 0.000000165 11 6 0.000000147 -0.000000378 -0.000001516 12 6 0.000000177 -0.000001296 0.000001355 13 6 -0.000000036 0.000000402 0.000000471 14 6 -0.000000146 0.000001087 -0.000002542 15 6 0.000000278 -0.000001047 -0.000001806 16 6 0.000000237 -0.000000637 -0.000000129 17 6 -0.000000436 0.000001888 0.000000556 18 6 0.000000447 -0.000001067 -0.000001532 19 6 -0.000000032 -0.000000404 -0.000000063 20 6 -0.000000389 0.000002256 0.000000648 21 6 0.000000150 -0.000001737 0.000003820 22 6 0.000000506 -0.000002742 -0.000002050 23 6 -0.000000251 0.000001036 0.000000508 24 6 0.000000040 -0.000000469 -0.000001486 25 6 -0.000000132 0.000000251 0.000004862 26 6 0.000000274 -0.000001278 -0.000001767 27 6 -0.000000135 0.000001036 -0.000000897 28 6 0.000000226 -0.000000558 -0.000001734 29 6 -0.000000242 0.000001753 -0.000000794 30 6 -0.000000117 0.000000897 -0.000001047 31 6 -0.000000469 0.000001556 -0.000000884 32 1 0.000000267 -0.000001272 -0.000001847 33 1 0.000000241 -0.000001388 0.000001345 34 1 0.000000443 -0.000002304 0.000001001 35 1 -0.000000315 0.000001898 -0.000002277 36 1 -0.000000233 0.000001455 -0.000002563 37 1 -0.000000002 0.000000649 -0.000003796 38 1 -0.000000321 0.000001386 0.000001745 39 1 -0.000000594 0.000002776 0.000000805 40 1 0.000000288 -0.000001288 -0.000000189 41 1 -0.000000692 0.000003379 0.000000955 42 1 0.000000457 -0.000002804 0.000003521 43 1 0.000000760 -0.000003587 -0.000002118 44 1 -0.000000411 0.000001163 0.000005885 45 1 0.000000560 -0.000002474 -0.000002088 46 1 -0.000000339 0.000001706 -0.000000770 47 1 0.000000272 -0.000001273 -0.000001809 48 1 -0.000000566 0.000002919 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005885 RMS 0.000001599 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 0.000000033 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= 2.27D-11 DEPred=-2.14D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.37639977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89773 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 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D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D102 0.01069 -0.00000 0.00000 -0.00001 -0.00001 0.01068 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13138 -0.00000 0.00000 -0.00000 -0.00000 -3.13138 D105 3.13810 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D112 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.659688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702324 2.570475 2 9 0 -3.565000 -1.114172 1.737626 3 9 0 -6.999093 -1.095569 -1.435155 4 8 0 -0.862143 0.280414 -1.255492 5 7 0 -2.126954 2.034446 0.725080 6 7 0 1.548481 -1.023540 0.234886 7 7 0 -1.823595 2.734437 -0.388034 8 7 0 -3.505516 3.733552 0.729322 9 7 0 8.645256 0.941861 -1.674433 10 6 0 -1.552605 -0.212115 -0.136552 11 6 0 -0.885703 -1.564376 0.263646 12 6 0 -1.427514 0.802201 1.023175 13 6 0 -3.028600 -0.454410 -0.474304 14 6 0 -0.803190 -2.516044 -0.930985 15 6 0 0.477802 -1.384742 0.873813 16 6 0 -3.962325 -0.889772 0.466348 17 6 0 -3.505765 -0.248697 -1.770254 18 6 0 2.649117 -0.969157 1.059427 19 6 0 -5.297603 -1.112385 0.175619 20 6 0 -4.837408 -0.458854 -2.113373 21 6 0 -3.131523 2.640537 1.374635 22 6 0 2.401411 -1.305528 2.367212 23 6 0 -5.712464 -0.887618 -1.128202 24 6 0 3.944254 -0.567406 0.492920 25 6 0 -2.680146 3.741451 -0.342071 26 6 0 5.121817 -0.587522 1.254826 27 6 0 4.012592 -0.151034 -0.844323 28 6 0 6.331144 -0.200204 0.703330 29 6 0 5.217099 0.237932 -1.407368 30 6 0 6.385650 0.216263 -0.634576 31 6 0 7.631339 0.616205 -1.208087 32 1 0 -1.529123 -2.009806 1.028757 33 1 0 -0.369372 1.031727 1.173167 34 1 0 -1.842813 0.403442 1.948688 35 1 0 -0.146162 -2.103344 -1.697944 36 1 0 -1.793758 -2.677184 -1.363965 37 1 0 -0.405019 -3.482868 -0.612479 38 1 0 -1.058665 1.234930 -1.317597 39 1 0 -2.798051 0.078643 -2.523533 40 1 0 -5.985817 -1.448927 0.941723 41 1 0 -5.195615 -0.296159 -3.123579 42 1 0 -3.545618 2.261295 2.298604 43 1 0 3.084233 -1.338157 3.204190 44 1 0 -2.700302 4.504343 -1.108285 45 1 0 5.100822 -0.914049 2.289264 46 1 0 3.102720 -0.136438 -1.433688 47 1 0 7.236270 -0.220346 1.300802 48 1 0 5.259445 0.559885 -2.442482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743888 4.675455 0.000000 4 O 4.600762 4.267208 6.291880 0.000000 5 N 5.063944 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330490 8.709491 3.119716 4.806286 7 N 5.921063 4.728922 6.523127 2.774725 1.349457 8 N 7.144554 4.951832 6.341171 4.780279 2.188015 9 N 9.346241 12.843666 15.778277 9.539584 11.090172 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090943 6.362329 2.389893 3.834728 12 C 3.661508 2.958339 6.378668 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088315 6.376610 2.815841 5.020145 15 C 1.747397 4.142900 7.830639 3.016975 4.300897 16 C 5.223973 1.350692 3.588875 3.734327 3.462164 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252698 9.966286 4.387394 5.651926 19 C 6.530859 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945894 3.797039 6.067248 4.199743 1.341055 22 C 1.710911 6.002587 10.142561 5.127376 5.861579 23 C 7.490148 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631326 11.124445 5.184322 6.609319 25 C 7.062635 5.355855 6.576085 4.014754 2.087749 26 C 4.699993 8.716148 12.426205 6.546968 7.726579 27 C 4.971360 8.063126 11.067901 4.911033 6.703236 28 C 6.074220 9.991935 13.530336 7.470700 8.748345 29 C 6.288586 9.425733 12.288789 6.081288 7.855566 30 C 6.761532 10.315660 13.472682 7.274624 8.810158 31 C 8.186046 11.705957 14.731981 8.500250 10.048523 32 H 2.768402 2.334406 6.068547 3.302691 4.099463 33 H 3.267969 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305130 6.347019 3.353151 2.058671 35 H 4.379797 4.946721 6.931618 2.527982 5.188052 36 H 4.785277 3.898740 5.440780 3.102750 5.164744 37 H 3.825532 4.595562 7.061005 3.845090 5.932526 38 H 5.197539 4.597214 6.382298 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934189 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850910 3.421820 6.093930 4.874067 2.130738 43 H 2.446362 6.812729 11.102064 6.171096 6.684078 44 H 7.997366 6.357250 7.067210 4.608913 3.128953 45 H 4.430974 8.685668 12.661445 7.039105 7.961221 46 H 4.901271 7.447931 10.147243 3.990696 6.059909 47 H 6.773856 10.846989 14.522294 8.507038 9.648083 48 H 7.112381 9.906896 12.410761 6.241866 8.171087 6 7 8 9 10 6 N 0.000000 7 N 5.087368 0.000000 8 N 6.958252 2.252903 0.000000 9 N 7.607399 10.698832 12.696961 0.000000 10 C 3.226935 2.969654 4.486857 10.377529 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579284 2.425268 3.605171 10.428677 1.545785 13 C 4.666532 3.410018 4.383513 11.818155 1.533410 14 C 3.019466 5.376204 7.008326 10.088754 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653273 12.918550 2.574774 17 C 5.492391 3.693144 4.701722 12.209583 2.546597 18 C 1.376308 5.984722 7.752673 6.861462 4.433727 19 C 6.846917 5.213873 5.196275 14.214287 3.864318 20 C 6.827354 4.717729 5.237472 13.562334 3.841697 21 C 6.052019 2.196928 1.323246 12.283112 3.593647 22 C 2.313833 6.462458 7.935161 7.769894 4.806102 23 C 7.389033 5.365671 5.447589 14.484112 4.329446 24 C 2.452421 6.704203 8.605416 5.392099 5.544179 25 C 6.396819 1.322826 1.352472 11.742130 4.116342 26 C 3.741540 7.872303 9.663265 4.830548 6.828233 27 C 2.828039 6.526501 8.607456 4.831675 5.610355 28 C 4.875571 8.735156 10.594101 3.509015 7.928369 29 C 4.212727 7.539427 9.636846 3.509857 6.902638 30 C 5.068657 8.590325 10.586156 2.591064 7.965389 31 C 6.463134 9.723949 11.726080 1.162565 9.283271 32 H 3.327852 4.960025 6.081279 10.933324 2.142473 33 H 2.963554 2.729713 4.163202 9.454122 2.159293 34 H 4.058850 3.300632 3.916767 11.109298 2.193480 35 H 2.788122 5.285240 7.158647 9.303916 2.827149 36 H 4.057268 5.498997 6.957693 11.052913 2.764283 37 H 3.253073 6.381035 7.968075 10.129830 3.498754 38 H 3.782605 1.922947 4.052168 9.714902 1.932041 39 H 5.264601 3.544455 4.943676 11.507189 2.708017 40 H 7.579328 6.049204 5.749356 15.054183 4.727129 41 H 7.569095 5.295115 5.825792 13.971487 4.711786 42 H 6.403040 3.226026 2.152160 12.889660 4.002480 43 H 3.357720 7.319622 8.675943 7.741087 5.824842 44 H 7.100265 2.102367 2.149252 11.905188 4.950400 45 H 4.105069 8.272057 9.904679 5.631900 7.116557 46 H 2.446783 5.796887 7.957651 5.651584 4.833253 47 H 5.842281 9.678020 11.460622 3.491130 8.905637 48 H 4.842188 7.688881 9.846676 3.492782 7.233071 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818041 4.486173 17 C 3.568260 3.636861 1.396242 3.626175 4.914315 18 C 3.671853 4.444991 5.903707 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823827 20 C 4.742190 4.801621 2.440974 4.680277 6.167009 21 C 4.894824 2.531137 3.606642 6.109611 5.429634 22 C 3.911152 4.572704 6.187376 4.755304 2.436552 23 C 5.068813 5.083769 2.796136 5.176064 6.524920 24 C 4.937105 5.568922 7.040524 5.325685 3.581817 25 C 5.633712 3.474503 4.212381 6.559423 6.142382 26 C 6.166602 6.699159 8.332881 6.603232 4.727326 27 C 5.217128 5.830177 7.057431 5.365868 4.119317 28 C 7.357797 7.829680 9.436962 7.676771 5.974430 29 C 6.579119 7.097664 8.327154 6.637409 5.504344 30 C 7.539898 8.008558 9.439470 7.696283 6.304057 31 C 8.914087 9.331450 10.738666 9.001614 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107715 33 H 2.798853 1.093089 3.463272 4.147569 2.578108 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539029 1.090978 2.742199 36 H 2.170719 4.235409 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779490 3.745089 39 H 3.758318 3.870536 2.129939 3.639792 4.941120 40 H 5.146288 5.084519 3.426270 5.612967 6.464294 41 H 5.626456 5.709689 3.426319 5.387835 7.025085 42 H 5.084482 2.870895 3.915531 6.385462 5.613512 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979283 45 H 6.353310 6.867873 8.598609 6.913302 4.857713 46 H 4.563712 5.238343 6.214065 4.601235 3.711202 47 H 8.297503 8.728336 10.419853 8.653555 6.871320 48 H 7.042617 7.535577 8.578707 6.964302 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812394 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147092 2.424535 0.000000 21 C 3.738757 4.286964 6.822393 4.495995 4.968145 22 C 6.654567 7.289049 1.372883 8.007197 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913193 7.792709 1.469597 9.263348 9.160902 25 C 4.872961 4.317712 7.249486 5.538846 5.043199 26 C 9.123305 9.148829 2.509596 10.488302 10.514156 27 C 8.115596 7.575788 2.480454 9.415106 8.945822 28 C 10.319262 10.143261 3.778282 11.676400 11.521166 29 C 9.436332 8.743961 3.759877 10.718590 10.103320 30 C 10.464986 9.967248 4.270427 11.786439 11.340179 31 C 11.810366 11.184774 5.698906 13.117173 12.547707 32 H 2.737015 3.852672 4.305994 3.966693 4.819044 33 H 4.135343 4.487780 3.623224 5.466240 5.743389 34 H 2.891723 4.125678 4.780402 4.168582 5.119716 35 H 4.551924 3.838212 4.086937 5.570421 4.988458 36 H 3.353740 2.998931 5.341284 4.134713 3.840105 37 H 4.532376 4.627626 4.294387 5.493420 5.571661 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351529 1.084177 6.603569 3.866747 2.148513 40 H 2.152476 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915732 3.400197 1.084112 42 H 3.668792 4.780926 7.095500 4.354106 5.341673 43 H 7.573032 8.328270 2.219346 8.915065 9.581338 44 H 5.759223 4.866042 7.954525 6.319970 5.496431 45 H 9.244688 9.539168 2.743428 10.612921 10.879284 46 H 7.354761 6.618001 2.667358 8.608587 7.975685 47 H 11.249577 11.172444 4.654133 12.615853 12.549389 48 H 9.777722 8.828057 4.627650 11.004645 10.153451 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037194 8.844633 0.000000 24 C 7.818884 2.537353 9.797080 0.000000 25 C 2.088739 7.657312 5.589386 7.946454 0.000000 26 C 8.862976 3.025483 11.097321 1.402697 9.064254 27 C 7.984675 3.773953 9.757042 1.402233 7.758636 28 C 9.902653 4.408293 12.201456 2.424119 9.891048 29 C 9.122037 4.955585 10.990912 2.424830 8.704940 30 C 10.024501 5.215433 12.158396 2.801036 9.731452 31 C 11.252004 6.620270 13.428513 4.229534 10.809434 32 H 4.930823 4.211480 4.838607 5.685552 6.023370 33 H 3.202864 3.816509 6.126076 4.650520 3.870171 34 H 2.644789 4.594472 5.109627 6.045821 4.134127 35 H 6.391989 4.863346 5.725933 4.887790 6.513147 36 H 6.129250 5.779495 4.314440 6.389363 6.559636 37 H 6.991318 4.636315 5.930452 5.351449 7.578925 38 H 3.677035 5.657196 5.118488 5.617436 3.140621 39 H 4.676561 7.271157 3.372597 7.414516 4.264838 40 H 5.005809 8.508711 2.162030 9.979219 6.286144 41 H 5.754875 9.427747 2.144408 9.833100 5.510596 42 H 1.081211 6.934990 5.133602 8.207328 3.148502 43 H 7.603480 1.080668 9.816032 2.946978 8.462059 44 H 3.134424 8.477096 6.176307 8.510971 1.081432 45 H 9.013498 2.728765 11.340500 2.164408 9.441454 46 H 7.379977 4.038000 8.852404 2.146097 7.047779 47 H 10.755522 5.068601 13.191476 3.407417 10.804174 48 H 9.450283 5.897566 11.144747 3.408387 8.807451 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725539 4.966971 6.829006 6.204671 7.040117 34 H 7.068912 6.511077 8.290288 7.818751 8.626465 35 H 6.226409 4.672838 7.165442 5.859230 7.012553 36 H 7.684395 6.353358 8.742034 7.592885 8.706707 37 H 6.512739 5.538064 7.608096 6.788550 7.732868 38 H 6.938087 5.278497 7.794423 6.355099 7.544669 39 H 8.800232 7.018359 9.686723 8.094062 9.376965 40 H 11.145384 10.239271 12.382393 11.570180 12.582161 41 H 11.211812 9.487210 12.145807 10.566705 11.856788 42 H 9.183118 8.533690 10.303121 9.726944 10.555368 43 H 2.918085 4.319904 4.253430 5.319741 5.296386 44 H 9.627925 8.173443 10.343197 8.998720 10.058159 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357896 3.258343 0.000000 34 H 9.988496 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256967 4.739253 0.000000 36 H 9.985147 2.498108 4.714014 4.523973 1.776346 37 H 9.041029 2.475313 4.855035 4.871368 1.774353 38 H 8.712692 4.031751 2.592358 3.460473 3.481579 39 H 10.525757 4.311678 4.524648 4.584619 3.532022 40 H 13.939634 4.492692 6.144238 4.648627 6.441869 41 H 13.001242 5.798418 6.596812 6.120345 5.549354 42 H 11.829099 4.890917 3.587057 2.544328 6.824864 43 H 6.630528 5.144577 4.654975 5.374498 5.920463 44 H 11.039493 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837086 5.912254 7.075722 6.696499 46 H 4.596277 5.570198 4.496190 6.015831 3.807070 47 H 2.674027 8.950324 7.709071 9.123520 8.187702 48 H 2.674469 8.045960 6.706649 8.351581 6.071879 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980847 4.814775 0.000000 39 H 3.154011 4.697136 2.411793 0.000000 40 H 4.939451 6.139850 6.048507 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393121 7.164717 4.507246 5.345637 4.643431 43 H 6.815851 5.598359 6.650634 8.331590 9.348627 44 H 7.243033 8.325244 3.664403 4.647506 7.102011 45 H 7.999372 6.732996 7.454317 9.302723 11.181035 46 H 5.516859 4.917032 4.383064 6.004425 9.485078 47 H 9.730284 8.526077 8.819285 10.742557 13.283898 48 H 7.835144 7.195757 6.452873 8.072261 11.914029 41 42 43 44 45 41 H 0.000000 42 H 6.217968 0.000000 43 H 10.472932 7.598096 0.000000 44 H 5.773459 4.165658 9.284024 0.000000 45 H 11.648918 9.211071 2.254682 10.087609 0.000000 46 H 8.470160 7.992466 4.791073 7.437594 4.296215 47 H 13.195934 11.108702 4.702319 11.263297 2.453246 48 H 10.512135 10.144053 6.341846 8.983118 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499179649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3261 559. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3063 1961. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003008 -0.000002021 2 9 0.000000409 -0.000002113 -0.000000440 3 9 -0.000000298 0.000001386 0.000000446 4 8 -0.000000246 0.000001298 0.000000569 5 7 0.000000015 -0.000001066 0.000003106 6 7 0.000000244 -0.000000217 -0.000001380 7 7 -0.000000013 0.000000372 0.000003379 8 7 0.000000264 -0.000001147 0.000005057 9 7 -0.000000479 0.000002165 -0.000000763 10 6 0.000000030 0.000000032 0.000000191 11 6 0.000000067 -0.000000342 -0.000001468 12 6 0.000000229 -0.000001245 0.000001301 13 6 -0.000000128 0.000000439 0.000000201 14 6 -0.000000124 0.000000968 -0.000002620 15 6 0.000000322 -0.000000962 -0.000001536 16 6 0.000000065 -0.000000737 0.000000165 17 6 -0.000000393 0.000001884 0.000000586 18 6 0.000000080 -0.000001188 -0.000001714 19 6 0.000000167 -0.000000378 0.000000079 20 6 -0.000000515 0.000002221 0.000000690 21 6 0.000000121 -0.000001449 0.000003801 22 6 0.000000667 -0.000002600 -0.000001948 23 6 -0.000000202 0.000001110 0.000000318 24 6 0.000000167 -0.000000471 -0.000001392 25 6 -0.000000489 0.000000431 0.000005241 26 6 0.000000270 -0.000001317 -0.000001745 27 6 -0.000000242 0.000001082 -0.000000984 28 6 0.000000107 -0.000000725 -0.000001317 29 6 -0.000000524 0.000001766 -0.000000903 30 6 -0.000000233 0.000000893 -0.000001098 31 6 0.000000061 0.000001701 -0.000001082 32 1 0.000000304 -0.000001238 -0.000001840 33 1 0.000000276 -0.000001359 0.000001372 34 1 0.000000406 -0.000002327 0.000000993 35 1 -0.000000308 0.000001929 -0.000002270 36 1 -0.000000227 0.000001490 -0.000002547 37 1 -0.000000037 0.000000673 -0.000003777 38 1 -0.000000367 0.000001519 0.000001764 39 1 -0.000000546 0.000002765 0.000000830 40 1 0.000000250 -0.000001292 -0.000000198 41 1 -0.000000699 0.000003375 0.000000938 42 1 0.000000477 -0.000002760 0.000003468 43 1 0.000000769 -0.000003585 -0.000002136 44 1 -0.000000356 0.000001095 0.000005863 45 1 0.000000562 -0.000002487 -0.000002134 46 1 -0.000000291 0.000001731 -0.000000748 47 1 0.000000356 -0.000001284 -0.000001800 48 1 -0.000000555 0.000002973 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005863 RMS 0.000001601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000052 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -3.41D-11 DEPred=-8.66D-12 R= 3.94D+00 Trust test= 3.94D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.84528543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32215 0.67785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 0.00000 2.62881 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 0.00000 2.59437 R33 2.77713 -0.00000 0.00000 -0.00000 0.00000 2.77713 R34 2.62024 0.00000 0.00000 -0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 -0.00000 0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A47 2.20582 -0.00000 -0.00000 0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 -0.00000 0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 0.00000 1.92711 A55 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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 0.000026 0.000004 NO Predicted change in Energy=-1.864396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702343 2.570473 2 9 0 -3.564997 -1.114159 1.737633 3 9 0 -6.999099 -1.095564 -1.435137 4 8 0 -0.862144 0.280397 -1.255503 5 7 0 -2.126941 2.034446 0.725063 6 7 0 1.548477 -1.023543 0.234888 7 7 0 -1.823584 2.734428 -0.388057 8 7 0 -3.505492 3.733561 0.729302 9 7 0 8.645245 0.941900 -1.674418 10 6 0 -1.552603 -0.212123 -0.136557 11 6 0 -0.885706 -1.564383 0.263648 12 6 0 -1.427506 0.802200 1.023163 13 6 0 -3.028601 -0.454414 -0.474303 14 6 0 -0.803195 -2.516058 -0.930978 15 6 0 0.477799 -1.384751 0.873814 16 6 0 -3.962325 -0.889766 0.466355 17 6 0 -3.505769 -0.248708 -1.770253 18 6 0 2.649114 -0.969164 1.059428 19 6 0 -5.297605 -1.112376 0.175632 20 6 0 -4.837414 -0.458862 -2.113366 21 6 0 -3.131502 2.640549 1.374620 22 6 0 2.401410 -1.305544 2.367211 23 6 0 -5.712469 -0.887616 -1.128189 24 6 0 3.944250 -0.567406 0.492923 25 6 0 -2.680128 3.741448 -0.342096 26 6 0 5.121819 -0.587557 1.254819 27 6 0 4.012579 -0.150990 -0.844307 28 6 0 6.331144 -0.200229 0.703326 29 6 0 5.217085 0.237986 -1.407348 30 6 0 6.385642 0.216283 -0.634567 31 6 0 7.631330 0.616235 -1.208075 32 1 0 -1.529127 -2.009808 1.028761 33 1 0 -0.369362 1.031722 1.173151 34 1 0 -1.842803 0.403448 1.948680 35 1 0 -0.146165 -2.103364 -1.697939 36 1 0 -1.793764 -2.677194 -1.363959 37 1 0 -0.405030 -3.482881 -0.612467 38 1 0 -1.058663 1.234913 -1.317612 39 1 0 -2.798056 0.078623 -2.523536 40 1 0 -5.985818 -1.448909 0.941739 41 1 0 -5.195624 -0.296173 -3.123573 42 1 0 -3.545594 2.261316 2.298594 43 1 0 3.084233 -1.338175 3.204189 44 1 0 -2.700284 4.504335 -1.108315 45 1 0 5.100830 -0.914122 2.289244 46 1 0 3.102702 -0.136368 -1.433664 47 1 0 7.236275 -0.220399 1.300789 48 1 0 5.259425 0.559973 -2.442452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600771 4.267208 6.291880 0.000000 5 N 5.063957 3.606524 6.180725 2.932412 0.000000 6 N 2.560063 5.330485 8.709491 3.119715 4.806274 7 N 5.921077 4.728921 6.523126 2.774725 1.349457 8 N 7.144566 4.951834 6.341178 4.780280 2.188015 9 N 9.346241 12.843655 15.778276 9.539576 11.090137 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661519 2.958338 6.378668 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088319 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830638 3.016978 4.300896 16 C 5.223973 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252692 9.966285 4.387395 5.651918 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649724 21 C 5.945905 3.797042 6.067255 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127382 5.861582 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631319 11.124444 5.184321 6.609303 25 C 7.062648 5.355855 6.576088 4.014754 2.087750 26 C 4.699992 8.716145 12.426205 6.546974 7.726581 27 C 4.971359 8.063112 11.067898 4.911019 6.703191 28 C 6.074219 9.991930 13.530337 7.470703 8.748339 29 C 6.288585 9.425718 12.288787 6.081273 7.855518 30 C 6.761531 10.315649 13.472682 7.274618 8.810129 31 C 8.186045 11.705946 14.731981 8.500243 10.048492 32 H 2.768401 2.334406 6.068544 3.302691 4.099464 33 H 3.267983 3.890440 7.435181 2.589533 2.072515 34 H 3.397289 2.305129 6.347018 3.353151 2.058671 35 H 4.379791 4.946725 6.931625 2.527982 5.188052 36 H 4.785272 3.898746 5.440785 3.102745 5.164744 37 H 3.825521 4.595564 7.061007 3.845090 5.932526 38 H 5.197550 4.597214 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323010 3.850849 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446155 42 H 5.850920 3.421825 6.093939 4.874069 2.130738 43 H 2.446363 6.812725 11.102062 6.171103 6.684083 44 H 7.997380 6.357250 7.067212 4.608913 3.128953 45 H 4.430973 8.685669 12.661447 7.039117 7.961243 46 H 4.901270 7.447913 10.147238 3.990669 6.059844 47 H 6.773856 10.846987 14.522296 8.507045 9.648088 48 H 7.112380 9.906879 12.410757 6.241843 8.171023 6 7 8 9 10 6 N 0.000000 7 N 5.087358 0.000000 8 N 6.958239 2.252903 0.000000 9 N 7.607399 10.698797 12.696914 0.000000 10 C 3.226930 2.969654 4.486859 10.377519 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579273 2.425268 3.605171 10.428651 1.545785 13 C 4.666530 3.410017 4.383518 11.818149 1.533410 14 C 3.019471 5.376203 7.008329 10.088766 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294067 4.653277 12.918542 2.574774 17 C 5.492391 3.693144 4.701728 12.209580 2.546597 18 C 1.376308 5.984717 7.752663 6.861462 4.433725 19 C 6.846915 5.213872 5.196280 14.214281 3.864318 20 C 6.827354 4.717729 5.237480 13.562333 3.841697 21 C 6.052006 2.196928 1.323246 12.283070 3.593649 22 C 2.313833 6.462465 7.935163 7.769894 4.806105 23 C 7.389032 5.365671 5.447596 14.484110 4.329446 24 C 2.452421 6.704189 8.605396 5.392098 5.544174 25 C 6.396808 1.322826 1.352472 11.742087 4.116343 26 C 3.741539 7.872309 9.663266 4.830548 6.828235 27 C 2.828040 6.526455 8.607402 4.831675 5.610339 28 C 4.875570 8.735154 10.594092 3.509015 7.928368 29 C 4.212728 7.539377 9.636787 3.509857 6.902622 30 C 5.068657 8.590298 10.586119 2.591064 7.965381 31 C 6.463134 9.723917 11.726037 1.162565 9.283262 32 H 3.327853 4.960025 6.081281 10.933325 2.142472 33 H 2.963539 2.729714 4.163201 9.454092 2.159293 34 H 4.058839 3.300632 3.916767 11.109272 2.193480 35 H 2.788125 5.285239 7.158650 9.303928 2.827150 36 H 4.057271 5.498994 6.957697 11.052924 2.764282 37 H 3.253082 6.381034 7.968077 10.129852 3.498754 38 H 3.782600 1.922947 4.052169 9.714885 1.932041 39 H 5.264601 3.544456 4.943682 11.507188 2.708017 40 H 7.579326 6.049203 5.749360 15.054177 4.727129 41 H 7.569097 5.295115 5.825800 13.971489 4.711786 42 H 6.403026 3.226026 2.152159 12.889617 4.002483 43 H 3.357720 7.319630 8.675946 7.741085 5.824845 44 H 7.100254 2.102367 2.149252 11.905144 4.950400 45 H 4.105066 8.272084 9.904704 5.631901 7.116565 46 H 2.446785 5.796815 7.957575 5.651584 4.833228 47 H 5.842280 9.678030 11.460626 3.491130 8.905640 48 H 4.842190 7.688810 9.846595 3.492781 7.233050 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444983 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606647 6.109614 5.429632 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176068 6.524920 24 C 4.937105 5.568908 7.040521 5.325690 3.581816 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699160 8.332882 6.603227 4.727325 27 C 5.217130 5.830141 7.057421 5.365887 4.119318 28 C 7.357796 7.829675 9.436961 7.676771 5.974429 29 C 6.579120 7.097627 8.327144 6.637429 5.504344 30 C 7.539898 8.008536 9.439464 7.696293 6.304057 31 C 8.914088 9.331425 10.738660 9.001625 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235409 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758317 3.870536 2.129939 3.639791 4.941122 40 H 5.146288 5.084519 3.426270 5.612972 6.464293 41 H 5.626456 5.709690 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915537 6.385467 5.613510 43 H 4.945540 5.449207 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353306 6.867889 8.598615 6.913288 4.857710 46 H 4.563715 5.238291 6.214049 4.601266 3.711203 47 H 8.297502 8.728338 10.419856 8.653549 6.871319 48 H 7.042620 7.535529 8.578692 6.964329 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638461 6.812395 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738761 4.286970 6.822382 4.496000 4.968152 22 C 6.654566 7.289051 1.372883 8.007194 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913188 7.792709 1.469597 9.263344 9.160903 25 C 4.872963 4.317715 7.249480 5.538847 5.043202 26 C 9.123304 9.148833 2.509596 10.488301 10.514159 27 C 8.115585 7.575783 2.480454 9.415098 8.945819 28 C 10.319260 10.143263 3.778282 11.676398 11.521169 29 C 9.436321 8.743955 3.759877 10.718582 10.103316 30 C 10.464979 9.967247 4.270427 11.786434 11.340179 31 C 11.810359 11.184772 5.698906 13.117168 12.547707 32 H 2.737014 3.852669 4.305993 3.966691 4.819041 33 H 4.135343 4.487781 3.623214 5.466240 5.743389 34 H 2.891723 4.125678 4.780393 4.168581 5.119716 35 H 4.551930 3.838217 4.086938 5.570427 4.988465 36 H 3.353746 2.998930 5.341286 4.134719 3.840106 37 H 4.532378 4.627626 4.294392 5.493422 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668798 4.780933 7.095487 4.354113 5.341681 43 H 7.573030 8.328273 2.219346 8.915063 9.581340 44 H 5.759224 4.866045 7.954519 6.319971 5.496433 45 H 9.244690 9.539174 2.743427 10.612922 10.879289 46 H 7.354746 6.617990 2.667358 8.608576 7.975678 47 H 11.249577 11.172449 4.654133 12.615853 12.549394 48 H 9.777708 8.828048 4.627650 11.004635 10.153446 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037200 8.844632 0.000000 24 C 7.818864 2.537353 9.797079 0.000000 25 C 2.088739 7.657317 5.589389 7.946437 0.000000 26 C 8.862975 3.025483 11.097322 1.402697 9.064259 27 C 7.984625 3.773952 9.757037 1.402233 7.758584 28 C 9.902643 4.408293 12.201457 2.424119 9.891044 29 C 9.121983 4.955584 10.990908 2.424829 8.704883 30 C 10.024467 5.215432 12.158394 2.801035 9.731419 31 C 11.251965 6.620269 13.428511 4.229534 10.809395 32 H 4.930826 4.211480 4.838605 5.685552 6.023371 33 H 3.202863 3.816513 6.126076 4.650502 3.870171 34 H 2.644789 4.594472 5.109626 6.045806 4.134127 35 H 6.391992 4.863342 5.725941 4.887794 6.513148 36 H 6.129254 5.779493 4.314444 6.389367 6.559636 37 H 6.991321 4.636312 5.930454 5.351459 7.578925 38 H 3.677036 5.657204 5.118488 5.617431 3.140621 39 H 4.676566 7.271161 3.372597 7.414517 4.264842 40 H 5.005813 8.508708 2.162030 9.979215 6.286145 41 H 5.754882 9.427749 2.144408 9.833102 5.510601 42 H 1.081211 6.934987 5.133611 8.207306 3.148502 43 H 7.603481 1.080668 9.816031 2.946977 8.462065 44 H 3.134424 8.477102 6.176308 8.510955 1.081432 45 H 9.013519 2.728765 11.340502 2.164407 9.441483 46 H 7.379908 4.037999 8.852397 2.146097 7.047702 47 H 10.755524 5.068601 13.191478 3.407417 10.804182 48 H 9.450211 5.897565 11.144741 3.408387 8.807370 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137923 8.072444 7.516554 8.388427 33 H 5.725540 4.966927 6.828999 6.204626 7.040090 34 H 7.068911 6.511043 8.290280 7.818716 8.626442 35 H 6.226403 4.672858 7.165439 5.859250 7.012562 36 H 7.684391 6.353374 8.742033 7.592902 8.706716 37 H 6.512735 5.538097 7.608098 6.788584 7.732886 38 H 6.938095 5.278470 7.794426 6.355071 7.544656 39 H 8.800237 7.018354 9.686727 8.094057 9.376965 40 H 11.145382 10.239263 12.382390 11.570171 12.582155 41 H 11.211817 9.487209 12.145811 10.566705 11.856790 42 H 9.183114 8.533641 10.303108 9.726891 10.555332 43 H 2.918086 4.319902 4.253430 5.319738 5.296384 44 H 9.627932 8.173390 10.343194 8.998661 10.058126 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357867 3.258345 0.000000 34 H 9.988472 2.601624 1.779663 0.000000 35 H 8.253824 3.058795 4.256963 4.739252 0.000000 36 H 9.985157 2.498109 4.714012 4.523974 1.776346 37 H 9.041050 2.475312 4.855034 4.871367 1.774353 38 H 8.712677 4.031751 2.592359 3.460473 3.481579 39 H 10.525756 4.311675 4.524649 4.584619 3.532025 40 H 13.939628 4.492691 6.144238 4.648626 6.441875 41 H 13.001244 5.798415 6.596813 6.120344 5.549361 42 H 11.829059 4.890921 3.587056 2.544329 6.824867 43 H 6.630526 5.144577 4.654981 5.374499 5.920459 44 H 11.039453 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837082 5.912274 7.075735 6.696483 46 H 4.596278 5.570203 4.496126 6.015785 3.807105 47 H 2.674027 8.950322 7.709074 9.123520 8.187695 48 H 2.674469 8.045964 6.706592 8.351538 6.071908 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154006 4.697135 2.411793 0.000000 40 H 4.939459 6.139853 6.048506 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393128 7.164720 4.507247 5.345643 4.643438 43 H 6.815849 5.598355 6.650643 8.331595 9.348624 44 H 7.243031 8.325244 3.664403 4.647509 7.102011 45 H 7.999359 6.732975 7.454336 9.302731 11.181035 46 H 5.516886 4.917082 4.383017 6.004414 9.485067 47 H 9.730279 8.526071 8.819295 10.742564 13.283896 48 H 7.835168 7.195802 6.452832 8.072253 11.914019 41 42 43 44 45 41 H 0.000000 42 H 6.217977 0.000000 43 H 10.472934 7.598094 0.000000 44 H 5.773462 4.165658 9.284032 0.000000 45 H 11.648923 9.211088 2.254686 10.087640 0.000000 46 H 8.470156 7.992401 4.791070 7.437516 4.296215 47 H 13.195940 11.108701 4.702320 11.263309 2.453247 48 H 10.512133 10.143985 6.341843 8.983033 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502271045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1637 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3529 230. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002916 -0.000002036 2 9 0.000000444 -0.000002135 -0.000000311 3 9 -0.000000297 0.000001388 0.000000432 4 8 -0.000000304 0.000001402 0.000000630 5 7 0.000000031 -0.000000792 0.000002886 6 7 0.000000035 -0.000000250 -0.000001471 7 7 -0.000000182 0.000000334 0.000003697 8 7 -0.000000066 -0.000000964 0.000005283 9 7 -0.000000427 0.000002156 -0.000000783 10 6 -0.000000060 0.000000077 0.000000241 11 6 0.000000097 -0.000000345 -0.000001501 12 6 0.000000215 -0.000001250 0.000001349 13 6 -0.000000098 0.000000408 0.000000262 14 6 -0.000000132 0.000001022 -0.000002592 15 6 0.000000193 -0.000001020 -0.000001582 16 6 0.000000153 -0.000000652 -0.000000149 17 6 -0.000000350 0.000001884 0.000000679 18 6 0.000000346 -0.000001138 -0.000001558 19 6 0.000000054 -0.000000402 0.000000019 20 6 -0.000000460 0.000002239 0.000000667 21 6 0.000000297 -0.000001827 0.000003863 22 6 0.000000540 -0.000002676 -0.000001896 23 6 -0.000000223 0.000001068 0.000000438 24 6 0.000000139 -0.000000453 -0.000001463 25 6 -0.000000052 0.000000227 0.000004853 26 6 0.000000312 -0.000001284 -0.000001723 27 6 -0.000000179 0.000001067 -0.000000996 28 6 0.000000174 -0.000000600 -0.000001607 29 6 -0.000000280 0.000001745 -0.000000802 30 6 -0.000000149 0.000000905 -0.000001110 31 6 -0.000000301 0.000001605 -0.000000930 32 1 0.000000320 -0.000001252 -0.000001854 33 1 0.000000213 -0.000001376 0.000001364 34 1 0.000000447 -0.000002294 0.000000965 35 1 -0.000000321 0.000001903 -0.000002270 36 1 -0.000000208 0.000001476 -0.000002547 37 1 -0.000000022 0.000000661 -0.000003793 38 1 -0.000000322 0.000001440 0.000001734 39 1 -0.000000587 0.000002769 0.000000827 40 1 0.000000270 -0.000001295 -0.000000196 41 1 -0.000000704 0.000003380 0.000000933 42 1 0.000000455 -0.000002740 0.000003458 43 1 0.000000777 -0.000003582 -0.000002135 44 1 -0.000000411 0.000001196 0.000005840 45 1 0.000000550 -0.000002467 -0.000002095 46 1 -0.000000329 0.000001704 -0.000000772 47 1 0.000000300 -0.000001269 -0.000001790 48 1 -0.000000575 0.000002922 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005840 RMS 0.000001598 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 0.000000024 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 1.86D-11 DEPred=-1.86D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.04348264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63374 0.36626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 -0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 -0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 -0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 -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 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.775574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702340 2.570472 2 9 0 -3.564997 -1.114162 1.737631 3 9 0 -6.999098 -1.095564 -1.435141 4 8 0 -0.862144 0.280401 -1.255501 5 7 0 -2.126943 2.034446 0.725068 6 7 0 1.548478 -1.023542 0.234887 7 7 0 -1.823587 2.734430 -0.388051 8 7 0 -3.505496 3.733559 0.729309 9 7 0 8.645248 0.941891 -1.674421 10 6 0 -1.552604 -0.212121 -0.136556 11 6 0 -0.885706 -1.564382 0.263646 12 6 0 -1.427507 0.802200 1.023166 13 6 0 -3.028601 -0.454413 -0.474303 14 6 0 -0.803194 -2.516054 -0.930981 15 6 0 0.477800 -1.384749 0.873813 16 6 0 -3.962325 -0.889767 0.466353 17 6 0 -3.505768 -0.248705 -1.770253 18 6 0 2.649114 -0.969163 1.059427 19 6 0 -5.297605 -1.112377 0.175629 20 6 0 -4.837413 -0.458859 -2.113368 21 6 0 -3.131506 2.640546 1.374625 22 6 0 2.401410 -1.305542 2.367211 23 6 0 -5.712468 -0.887615 -1.128192 24 6 0 3.944251 -0.567406 0.492923 25 6 0 -2.680132 3.741449 -0.342088 26 6 0 5.121817 -0.587544 1.254823 27 6 0 4.012584 -0.151006 -0.844313 28 6 0 6.331143 -0.200218 0.703329 29 6 0 5.217090 0.237968 -1.407354 30 6 0 6.385644 0.216278 -0.634569 31 6 0 7.631332 0.616228 -1.208077 32 1 0 -1.529126 -2.009808 1.028759 33 1 0 -0.369364 1.031723 1.173154 34 1 0 -1.842805 0.403446 1.948681 35 1 0 -0.146164 -2.103358 -1.697941 36 1 0 -1.793762 -2.677191 -1.363963 37 1 0 -0.405028 -3.482878 -0.612472 38 1 0 -1.058664 1.234917 -1.317609 39 1 0 -2.798055 0.078629 -2.523536 40 1 0 -5.985818 -1.448913 0.941736 41 1 0 -5.195623 -0.296168 -3.123574 42 1 0 -3.545598 2.261311 2.298598 43 1 0 3.084233 -1.338173 3.204188 44 1 0 -2.700289 4.504338 -1.108306 45 1 0 5.100826 -0.914095 2.289252 46 1 0 3.102708 -0.136394 -1.433673 47 1 0 7.236272 -0.220377 1.300795 48 1 0 5.259432 0.559943 -2.442462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600769 4.267208 6.291880 0.000000 5 N 5.063954 3.606524 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709491 3.119715 4.806277 7 N 5.921074 4.728921 6.523125 2.774725 1.349457 8 N 7.144563 4.951834 6.341177 4.780280 2.188015 9 N 9.346241 12.843657 15.778277 9.539579 11.090145 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661517 2.958339 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915801 4.088319 6.376613 2.815839 5.020146 15 C 1.747397 4.142898 7.830638 3.016978 4.300896 16 C 5.223973 1.350692 3.588875 3.734327 3.462164 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252693 9.966286 4.387395 5.651919 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395904 4.108364 2.353352 4.133425 4.649724 21 C 5.945902 3.797041 6.067254 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127381 5.861581 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631320 11.124444 5.184322 6.609306 25 C 7.062645 5.355855 6.576087 4.014754 2.087749 26 C 4.699993 8.716144 12.426205 6.546972 7.726577 27 C 4.971359 8.063116 11.067900 4.911024 6.703204 28 C 6.074219 9.991930 13.530337 7.470702 8.748338 29 C 6.288585 9.425722 12.288789 6.081278 7.855532 30 C 6.761531 10.315651 13.472682 7.274620 8.810136 31 C 8.186045 11.705949 14.731982 8.500245 10.048499 32 H 2.768401 2.334406 6.068545 3.302691 4.099464 33 H 3.267981 3.890441 7.435181 2.589533 2.072515 34 H 3.397287 2.305130 6.347018 3.353151 2.058671 35 H 4.379792 4.946725 6.931624 2.527982 5.188052 36 H 4.785273 3.898745 5.440784 3.102746 5.164744 37 H 3.825524 4.595563 7.061007 3.845090 5.932526 38 H 5.197548 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323010 3.850849 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850917 3.421824 6.093938 4.874069 2.130738 43 H 2.446363 6.812725 11.102062 6.171102 6.684082 44 H 7.997377 6.357249 7.067211 4.608913 3.128953 45 H 4.430974 8.685667 12.661446 7.039113 7.961232 46 H 4.901270 7.447919 10.147241 3.990679 6.059865 47 H 6.773856 10.846986 14.522296 8.507043 9.648083 48 H 7.112381 9.906884 12.410759 6.241851 8.171043 6 7 8 9 10 6 N 0.000000 7 N 5.087360 0.000000 8 N 6.958242 2.252903 0.000000 9 N 7.607399 10.698806 12.696925 0.000000 10 C 3.226931 2.969654 4.486859 10.377521 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579275 2.425268 3.605171 10.428657 1.545785 13 C 4.666531 3.410017 4.383517 11.818151 1.533410 14 C 3.019470 5.376203 7.008328 10.088763 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653277 12.918544 2.574774 17 C 5.492391 3.693144 4.701727 12.209582 2.546597 18 C 1.376308 5.984718 7.752664 6.861462 4.433726 19 C 6.846916 5.213872 5.196279 14.214283 3.864318 20 C 6.827355 4.717728 5.237479 13.562335 3.841697 21 C 6.052008 2.196928 1.323246 12.283080 3.593649 22 C 2.313833 6.462464 7.935162 7.769894 4.806104 23 C 7.389032 5.365670 5.447594 14.484111 4.329446 24 C 2.452421 6.704192 8.605400 5.392099 5.544175 25 C 6.396811 1.322826 1.352472 11.742098 4.116343 26 C 3.741539 7.872305 9.663262 4.830549 6.828233 27 C 2.828039 6.526469 8.607419 4.831675 5.610344 28 C 4.875570 8.735153 10.594090 3.509015 7.928367 29 C 4.212728 7.539392 9.636804 3.509858 6.902627 30 C 5.068657 8.590305 10.586127 2.591064 7.965383 31 C 6.463134 9.723925 11.726047 1.162565 9.283265 32 H 3.327853 4.960025 6.081281 10.933325 2.142472 33 H 2.963542 2.729714 4.163201 9.454099 2.159293 34 H 4.058841 3.300632 3.916767 11.109277 2.193480 35 H 2.788125 5.285239 7.158649 9.303925 2.827150 36 H 4.057270 5.498994 6.957696 11.052921 2.764282 37 H 3.253081 6.381034 7.968076 10.129847 3.498754 38 H 3.782601 1.922947 4.052169 9.714890 1.932041 39 H 5.264601 3.544455 4.943681 11.507189 2.708017 40 H 7.579326 6.049203 5.749359 15.054179 4.727129 41 H 7.569097 5.295114 5.825799 13.971490 4.711786 42 H 6.403028 3.226026 2.152159 12.889626 4.002482 43 H 3.357720 7.319629 8.675945 7.741086 5.824845 44 H 7.100257 2.102367 2.149252 11.905155 4.950400 45 H 4.105067 8.272073 9.904691 5.631901 7.116561 46 H 2.446784 5.796839 7.957600 5.651584 4.833237 47 H 5.842280 9.678024 11.460620 3.491130 8.905638 48 H 4.842189 7.688833 9.846620 3.492782 7.233057 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914315 18 C 3.671853 4.444984 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176068 6.524920 24 C 4.937105 5.568910 7.040522 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699157 8.332881 6.603230 4.727325 27 C 5.217130 5.830151 7.057424 5.365881 4.119317 28 C 7.357796 7.829674 9.436961 7.676772 5.974429 29 C 6.579120 7.097637 8.327148 6.637423 5.504344 30 C 7.539898 8.008541 9.439466 7.696291 6.304057 31 C 8.914088 9.331431 10.738662 9.001622 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235409 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449207 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353308 6.867880 8.598612 6.913294 4.857711 46 H 4.563714 5.238308 6.214055 4.601255 3.711203 47 H 8.297503 8.728334 10.419854 8.653553 6.871319 48 H 7.042619 7.535543 8.578697 6.964320 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812395 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286969 6.822384 4.495999 4.968151 22 C 6.654566 7.289051 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913189 7.792709 1.469597 9.263345 9.160903 25 C 4.872962 4.317714 7.249481 5.538847 5.043201 26 C 9.123303 9.148832 2.509596 10.488301 10.514158 27 C 8.115589 7.575785 2.480454 9.415101 8.945821 28 C 10.319259 10.143263 3.778282 11.676398 11.521168 29 C 9.436325 8.743958 3.759877 10.718585 10.103319 30 C 10.464981 9.967248 4.270427 11.786435 11.340179 31 C 11.810361 11.184773 5.698906 13.117169 12.547708 32 H 2.737014 3.852670 4.305993 3.966691 4.819041 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780394 4.168582 5.119716 35 H 4.551929 3.838217 4.086938 5.570426 4.988464 36 H 3.353745 2.998930 5.341285 4.134719 3.840106 37 H 4.532378 4.627626 4.294391 5.493422 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668798 4.780933 7.095489 4.354113 5.341681 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759223 4.866044 7.954520 6.319970 5.496432 45 H 9.244688 9.539172 2.743427 10.612921 10.879288 46 H 7.354751 6.617995 2.667358 8.608580 7.975681 47 H 11.249576 11.172447 4.654133 12.615852 12.549393 48 H 9.777712 8.828052 4.627650 11.004639 10.153449 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037199 8.844632 0.000000 24 C 7.818868 2.537353 9.797079 0.000000 25 C 2.088739 7.657316 5.589388 7.946441 0.000000 26 C 8.862971 3.025483 11.097321 1.402697 9.064255 27 C 7.984639 3.773953 9.757039 1.402233 7.758600 28 C 9.902641 4.408293 12.201457 2.424119 9.891042 29 C 9.121998 4.955584 10.990910 2.424830 8.704900 30 C 10.024475 5.215433 12.158395 2.801035 9.731427 31 C 11.251974 6.620270 13.428512 4.229534 10.809405 32 H 4.930825 4.211480 4.838605 5.685552 6.023370 33 H 3.202863 3.816512 6.126076 4.650506 3.870171 34 H 2.644789 4.594471 5.109626 6.045808 4.134127 35 H 6.391992 4.863343 5.725940 4.887794 6.513148 36 H 6.129254 5.779494 4.314444 6.389367 6.559635 37 H 6.991320 4.636313 5.930453 5.351457 7.578925 38 H 3.677036 5.657203 5.118488 5.617433 3.140621 39 H 4.676566 7.271160 3.372597 7.414518 4.264841 40 H 5.005812 8.508708 2.162030 9.979216 6.286145 41 H 5.754881 9.427749 2.144408 9.833102 5.510599 42 H 1.081211 6.934987 5.133610 8.207310 3.148502 43 H 7.603481 1.080668 9.816031 2.946977 8.462065 44 H 3.134424 8.477101 6.176307 8.510959 1.081432 45 H 9.013507 2.728765 11.340501 2.164408 9.441470 46 H 7.379930 4.038000 8.852400 2.146097 7.047728 47 H 10.755518 5.068601 13.191477 3.407417 10.804176 48 H 9.450233 5.897565 11.144744 3.408387 8.807396 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137922 8.072444 7.516553 8.388427 33 H 5.725536 4.966939 6.828998 6.204639 7.040096 34 H 7.068908 6.511053 8.290279 7.818726 8.626447 35 H 6.226406 4.672852 7.165441 5.859244 7.012560 36 H 7.684393 6.353369 8.742035 7.592897 8.706714 37 H 6.512739 5.538087 7.608100 6.788574 7.732882 38 H 6.938092 5.278479 7.794424 6.355080 7.544660 39 H 8.800236 7.018356 9.686727 8.094060 9.376966 40 H 11.145382 10.239266 12.382390 11.570174 12.582157 41 H 11.211816 9.487211 12.145811 10.566707 11.856791 42 H 9.183110 8.533655 10.303107 9.726905 10.555340 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627927 8.173407 10.343192 8.998680 10.058135 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148060 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357873 3.258345 0.000000 34 H 9.988477 2.601624 1.779663 0.000000 35 H 8.253821 3.058795 4.256964 4.739252 0.000000 36 H 9.985155 2.498109 4.714013 4.523974 1.776346 37 H 9.041045 2.475312 4.855034 4.871367 1.774353 38 H 8.712681 4.031751 2.592359 3.460473 3.481579 39 H 10.525758 4.311675 4.524649 4.584619 3.532025 40 H 13.939630 4.492691 6.144238 4.648626 6.441874 41 H 13.001245 5.798415 6.596813 6.120345 5.549360 42 H 11.829067 4.890921 3.587056 2.544329 6.824867 43 H 6.630527 5.144577 4.654980 5.374498 5.920460 44 H 11.039464 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837083 5.912264 7.075727 6.696489 46 H 4.596278 5.570201 4.496146 6.015800 3.807093 47 H 2.674027 8.950323 7.709070 9.123517 8.187699 48 H 2.674470 8.045963 6.706609 8.351550 6.071898 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154006 4.697135 2.411793 0.000000 40 H 4.939458 6.139853 6.048506 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393128 7.164720 4.507247 5.345642 4.643437 43 H 6.815849 5.598356 6.650642 8.331594 9.348624 44 H 7.243032 8.325244 3.664403 4.647508 7.102011 45 H 7.999365 6.732984 7.454329 9.302729 11.181033 46 H 5.516877 4.917066 4.383034 6.004419 9.485071 47 H 9.730282 8.526076 8.819291 10.742562 13.283896 48 H 7.835160 7.195788 6.452846 8.072257 11.914022 41 42 43 44 45 41 H 0.000000 42 H 6.217976 0.000000 43 H 10.472934 7.598094 0.000000 44 H 5.773461 4.165658 9.284031 0.000000 45 H 11.648922 9.211077 2.254684 10.087627 0.000000 46 H 8.470159 7.992422 4.791071 7.437542 4.296215 47 H 13.195939 11.108695 4.702319 11.263301 2.453247 48 H 10.512136 10.144005 6.341845 8.983061 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501250085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2150 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3077 372. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002937 -0.000002019 2 9 0.000000440 -0.000002127 -0.000000340 3 9 -0.000000280 0.000001393 0.000000441 4 8 -0.000000286 0.000001380 0.000000613 5 7 0.000000090 -0.000000940 0.000002941 6 7 0.000000079 -0.000000245 -0.000001430 7 7 -0.000000160 0.000000373 0.000003610 8 7 0.000000046 -0.000000988 0.000005181 9 7 -0.000000372 0.000002181 -0.000000808 10 6 -0.000000020 0.000000086 0.000000217 11 6 0.000000110 -0.000000353 -0.000001496 12 6 0.000000221 -0.000001259 0.000001335 13 6 -0.000000078 0.000000424 0.000000275 14 6 -0.000000125 0.000001016 -0.000002595 15 6 0.000000241 -0.000001005 -0.000001591 16 6 0.000000123 -0.000000684 -0.000000036 17 6 -0.000000401 0.000001888 0.000000601 18 6 0.000000274 -0.000001152 -0.000001609 19 6 0.000000067 -0.000000395 0.000000026 20 6 -0.000000467 0.000002232 0.000000678 21 6 0.000000220 -0.000001664 0.000003808 22 6 0.000000574 -0.000002655 -0.000001921 23 6 -0.000000228 0.000001077 0.000000389 24 6 0.000000136 -0.000000459 -0.000001452 25 6 -0.000000205 0.000000286 0.000004990 26 6 0.000000342 -0.000001289 -0.000001734 27 6 -0.000000165 0.000001084 -0.000001012 28 6 0.000000188 -0.000000590 -0.000001681 29 6 -0.000000221 0.000001759 -0.000000756 30 6 -0.000000090 0.000000929 -0.000001136 31 6 -0.000000503 0.000001536 -0.000000833 32 1 0.000000300 -0.000001250 -0.000001847 33 1 0.000000235 -0.000001376 0.000001362 34 1 0.000000431 -0.000002309 0.000000980 35 1 -0.000000319 0.000001910 -0.000002268 36 1 -0.000000221 0.000001477 -0.000002551 37 1 -0.000000025 0.000000663 -0.000003788 38 1 -0.000000342 0.000001445 0.000001759 39 1 -0.000000574 0.000002769 0.000000826 40 1 0.000000267 -0.000001292 -0.000000194 41 1 -0.000000698 0.000003377 0.000000943 42 1 0.000000455 -0.000002766 0.000003486 43 1 0.000000778 -0.000003585 -0.000002130 44 1 -0.000000395 0.000001155 0.000005860 45 1 0.000000548 -0.000002486 -0.000002099 46 1 -0.000000330 0.000001721 -0.000000760 47 1 0.000000283 -0.000001289 -0.000001800 48 1 -0.000000588 0.000002937 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000001598 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 0.000000019 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.00D-11 DEPred=-3.78D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.66566919D-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= 1.01657686D-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 3.30210 0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 0.00000 0.00000 2.62024 R35 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0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.895957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749608 -1.702343 2.570476 2 9 0 -3.564997 -1.114154 1.737636 3 9 0 -6.999100 -1.095565 -1.435135 4 8 0 -0.862143 0.280392 -1.255505 5 7 0 -2.126939 2.034448 0.725057 6 7 0 1.548477 -1.023544 0.234890 7 7 0 -1.823582 2.734426 -0.388065 8 7 0 -3.505488 3.733563 0.729293 9 7 0 8.645242 0.941908 -1.674416 10 6 0 -1.552603 -0.212124 -0.136557 11 6 0 -0.885707 -1.564384 0.263651 12 6 0 -1.427504 0.802201 1.023160 13 6 0 -3.028601 -0.454416 -0.474302 14 6 0 -0.803196 -2.516062 -0.930973 15 6 0 0.477799 -1.384751 0.873817 16 6 0 -3.962325 -0.889764 0.466357 17 6 0 -3.505768 -0.248713 -1.770253 18 6 0 2.649114 -0.969165 1.059429 19 6 0 -5.297605 -1.112374 0.175635 20 6 0 -4.837414 -0.458867 -2.113366 21 6 0 -3.131500 2.640552 1.374613 22 6 0 2.401410 -1.305544 2.367213 23 6 0 -5.712469 -0.887617 -1.128187 24 6 0 3.944249 -0.567406 0.492924 25 6 0 -2.680125 3.741447 -0.342105 26 6 0 5.121822 -0.587580 1.254813 27 6 0 4.012574 -0.150966 -0.844299 28 6 0 6.331147 -0.200250 0.703320 29 6 0 5.217079 0.238012 -1.407340 30 6 0 6.385640 0.216287 -0.634565 31 6 0 7.631327 0.616241 -1.208072 32 1 0 -1.529128 -2.009806 1.028765 33 1 0 -0.369361 1.031724 1.173147 34 1 0 -1.842802 0.403452 1.948678 35 1 0 -0.146165 -2.103370 -1.697934 36 1 0 -1.793765 -2.677199 -1.363954 37 1 0 -0.405032 -3.482885 -0.612459 38 1 0 -1.058662 1.234908 -1.317617 39 1 0 -2.798056 0.078616 -2.523537 40 1 0 -5.985819 -1.448904 0.941743 41 1 0 -5.195624 -0.296181 -3.123572 42 1 0 -3.545591 2.261322 2.298588 43 1 0 3.084234 -1.338173 3.204190 44 1 0 -2.700282 4.504332 -1.108326 45 1 0 5.100837 -0.914166 2.289231 46 1 0 3.102694 -0.136327 -1.433650 47 1 0 7.236282 -0.220438 1.300777 48 1 0 5.259415 0.560019 -2.442438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600773 4.267208 6.291880 0.000000 5 N 5.063960 3.606524 6.180725 2.932413 0.000000 6 N 2.560063 5.330485 8.709491 3.119714 4.806272 7 N 5.921080 4.728921 6.523125 2.774725 1.349458 8 N 7.144569 4.951834 6.341179 4.780281 2.188015 9 N 9.346240 12.843653 15.778275 9.539573 11.090130 10 C 3.853434 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661522 2.958338 6.378668 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906183 14 C 3.915799 4.088320 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830638 3.016978 4.300896 16 C 5.223975 1.350692 3.588875 3.734327 3.462164 17 C 6.250055 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252692 9.966285 4.387395 5.651917 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945908 3.797041 6.067255 4.199745 1.341055 22 C 1.710911 6.002584 10.142560 5.127384 5.861584 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631318 11.124444 5.184320 6.609300 25 C 7.062651 5.355854 6.576088 4.014755 2.087750 26 C 4.699992 8.716147 12.426207 6.546978 7.726591 27 C 4.971359 8.063107 11.067896 4.911011 6.703173 28 C 6.074219 9.991931 13.530338 7.470705 8.748346 29 C 6.288585 9.425714 12.288785 6.081266 7.855501 30 C 6.761530 10.315648 13.472681 7.274616 8.810124 31 C 8.186044 11.705944 14.731980 8.500240 10.048485 32 H 2.768401 2.334406 6.068544 3.302691 4.099464 33 H 3.267987 3.890440 7.435182 2.589534 2.072515 34 H 3.397292 2.305129 6.347018 3.353151 2.058671 35 H 4.379789 4.946726 6.931626 2.527982 5.188052 36 H 4.785271 3.898747 5.440785 3.102744 5.164744 37 H 3.825519 4.595564 7.061007 3.845090 5.932526 38 H 5.197552 4.597214 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323010 3.850850 40 H 6.934188 2.570191 2.607898 5.836986 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446155 42 H 5.850923 3.421825 6.093940 4.874069 2.130738 43 H 2.446363 6.812726 11.102063 6.171104 6.684085 44 H 7.997383 6.357249 7.067212 4.608913 3.128953 45 H 4.430973 8.685674 12.661449 7.039124 7.961263 46 H 4.901270 7.447906 10.147234 3.990655 6.059813 47 H 6.773856 10.846990 14.522298 8.507050 9.648102 48 H 7.112380 9.906872 12.410753 6.241833 8.170997 6 7 8 9 10 6 N 0.000000 7 N 5.087356 0.000000 8 N 6.958237 2.252903 0.000000 9 N 7.607399 10.698790 12.696905 0.000000 10 C 3.226929 2.969654 4.486859 10.377516 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579271 2.425268 3.605171 10.428646 1.545785 13 C 4.666529 3.410017 4.383518 11.818147 1.533410 14 C 3.019472 5.376203 7.008329 10.088768 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294067 4.653277 12.918540 2.574774 17 C 5.492390 3.693144 4.701729 12.209579 2.546597 18 C 1.376308 5.984717 7.752662 6.861462 4.433725 19 C 6.846915 5.213872 5.196280 14.214280 3.864318 20 C 6.827354 4.717729 5.237481 13.562332 3.841697 21 C 6.052004 2.196928 1.323246 12.283062 3.593649 22 C 2.313833 6.462467 7.935165 7.769893 4.806106 23 C 7.389032 5.365670 5.447596 14.484108 4.329446 24 C 2.452421 6.704187 8.605393 5.392098 5.544173 25 C 6.396806 1.322826 1.352472 11.742078 4.116343 26 C 3.741538 7.872320 9.663278 4.830548 6.828238 27 C 2.828041 6.526435 8.607382 4.831674 5.610333 28 C 4.875569 8.735162 10.594100 3.509015 7.928370 29 C 4.212729 7.539358 9.636766 3.509857 6.902616 30 C 5.068657 8.590292 10.586112 2.591064 7.965379 31 C 6.463134 9.723910 11.726028 1.162565 9.283260 32 H 3.327853 4.960025 6.081281 10.933326 2.142472 33 H 2.963537 2.729714 4.163201 9.454086 2.159293 34 H 4.058837 3.300632 3.916767 11.109267 2.193480 35 H 2.788126 5.285240 7.158650 9.303930 2.827150 36 H 4.057271 5.498993 6.957697 11.052926 2.764282 37 H 3.253084 6.381034 7.968077 10.129857 3.498754 38 H 3.782599 1.922947 4.052169 9.714881 1.932041 39 H 5.264600 3.544456 4.943683 11.507186 2.708017 40 H 7.579326 6.049202 5.749360 15.054175 4.727130 41 H 7.569096 5.295115 5.825802 13.971488 4.711786 42 H 6.403024 3.226026 2.152159 12.889609 4.002483 43 H 3.357720 7.319632 8.675947 7.741083 5.824846 44 H 7.100253 2.102367 2.149253 11.905134 4.950400 45 H 4.105064 8.272105 9.904728 5.631901 7.116571 46 H 2.446788 5.796781 7.957540 5.651584 4.833217 47 H 5.842279 9.678045 11.460643 3.491130 8.905644 48 H 4.842191 7.688781 9.846562 3.492781 7.233041 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444982 5.903705 4.274697 2.218506 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742190 4.801622 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606647 6.109615 5.429632 22 C 3.911152 4.572708 6.187378 4.755301 2.436552 23 C 5.068813 5.083769 2.796136 5.176069 6.524920 24 C 4.937105 5.568906 7.040521 5.325691 3.581816 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166600 6.699167 8.332885 6.603222 4.727324 27 C 5.217131 5.830128 7.057416 5.365896 4.119318 28 C 7.357795 7.829679 9.436963 7.676767 5.974428 29 C 6.579121 7.097614 8.327140 6.637437 5.504345 30 C 7.539898 8.008532 9.439463 7.696295 6.304056 31 C 8.914088 9.331421 10.738659 9.001627 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230452 3.120606 35 H 2.164542 4.181929 3.539034 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146289 5.084519 3.426270 5.612973 6.464293 41 H 5.626456 5.709690 3.426319 5.387837 7.025086 42 H 5.084485 2.870895 3.915537 6.385467 5.613509 43 H 4.945540 5.449209 7.188816 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353304 6.867904 8.598619 6.913277 4.857709 46 H 4.563717 5.238268 6.214041 4.601282 3.711205 47 H 8.297501 8.728348 10.419859 8.653543 6.871318 48 H 7.042622 7.535510 8.578685 6.964342 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638461 6.812395 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738761 4.286971 6.822382 4.496000 4.968153 22 C 6.654567 7.289052 1.372883 8.007195 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913188 7.792708 1.469597 9.263344 9.160902 25 C 4.872962 4.317716 7.249479 5.538847 5.043203 26 C 9.123306 9.148835 2.509596 10.488303 10.514161 27 C 8.115581 7.575779 2.480455 9.415095 8.945816 28 C 10.319261 10.143265 3.778282 11.676399 11.521170 29 C 9.436317 8.743951 3.759877 10.718579 10.103314 30 C 10.464978 9.967245 4.270427 11.786433 11.340178 31 C 11.810357 11.184771 5.698906 13.117166 12.547706 32 H 2.737014 3.852669 4.305993 3.966691 4.819041 33 H 4.135343 4.487781 3.623213 5.466240 5.743390 34 H 2.891723 4.125678 4.780392 4.168582 5.119716 35 H 4.551930 3.838218 4.086937 5.570428 4.988465 36 H 3.353746 2.998929 5.341285 4.134720 3.840106 37 H 4.532378 4.627626 4.294392 5.493422 5.571662 38 H 4.015975 2.897299 4.925027 5.070322 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668799 4.780934 7.095486 4.354114 5.341683 43 H 7.573031 8.328273 2.219346 8.915064 9.581340 44 H 5.759223 4.866045 7.954519 6.319971 5.496434 45 H 9.244695 9.539177 2.743426 10.612925 10.879292 46 H 7.354739 6.617983 2.667358 8.608571 7.975673 47 H 11.249580 11.172451 4.654133 12.615856 12.549396 48 H 9.777702 8.828042 4.627650 11.004630 10.153441 21 22 23 24 25 21 C 0.000000 22 C 6.868044 0.000000 23 C 5.037201 8.844633 0.000000 24 C 7.818861 2.537353 9.797078 0.000000 25 C 2.088739 7.657318 5.589389 7.946435 0.000000 26 C 8.862986 3.025483 11.097323 1.402697 9.064271 27 C 7.984606 3.773951 9.757034 1.402233 7.758563 28 C 9.902650 4.408293 12.201458 2.424119 9.891052 29 C 9.121964 4.955583 10.990905 2.424829 8.704862 30 C 10.024461 5.215432 12.158393 2.801035 9.731413 31 C 11.251957 6.620268 13.428510 4.229534 10.809388 32 H 4.930826 4.211480 4.838605 5.685552 6.023371 33 H 3.202863 3.816515 6.126077 4.650500 3.870171 34 H 2.644789 4.594473 5.109626 6.045804 4.134127 35 H 6.391993 4.863341 5.725941 4.887795 6.513149 36 H 6.129255 5.779493 4.314445 6.389368 6.559636 37 H 6.991321 4.636311 5.930454 5.351461 7.578925 38 H 3.677036 5.657205 5.118488 5.617430 3.140621 39 H 4.676567 7.271161 3.372597 7.414517 4.264843 40 H 5.005813 8.508709 2.162030 9.979215 6.286145 41 H 5.754884 9.427750 2.144408 9.833102 5.510601 42 H 1.081211 6.934989 5.133612 8.207303 3.148501 43 H 7.603482 1.080668 9.816032 2.946976 8.462067 44 H 3.134424 8.477104 6.176308 8.510953 1.081432 45 H 9.013541 2.728766 11.340505 2.164407 9.441506 46 H 7.379876 4.037998 8.852392 2.146097 7.047666 47 H 10.755539 5.068602 13.191480 3.407417 10.804199 48 H 9.450183 5.897564 11.144736 3.408386 8.807337 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805069 6.137925 8.072443 7.516556 8.388428 33 H 5.725549 4.966910 6.829005 6.204611 7.040085 34 H 7.068917 6.511031 8.290284 7.818705 8.626438 35 H 6.226398 4.672867 7.165435 5.859258 7.012564 36 H 7.684386 6.353382 8.742030 7.592909 8.706718 37 H 6.512727 5.538112 7.608093 6.788597 7.732890 38 H 6.938101 5.278458 7.794430 6.355060 7.544653 39 H 8.800239 7.018349 9.686729 8.094053 9.376963 40 H 11.145384 10.239260 12.382392 11.570168 12.582154 41 H 11.211818 9.487206 12.145812 10.566703 11.856790 42 H 9.183124 8.533624 10.303114 9.726874 10.555326 43 H 2.918086 4.319900 4.253430 5.319736 5.296383 44 H 9.627944 8.173368 10.343203 8.998639 10.058119 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357861 3.258345 0.000000 34 H 9.988467 2.601624 1.779663 0.000000 35 H 8.253826 3.058795 4.256963 4.739252 0.000000 36 H 9.985159 2.498109 4.714012 4.523974 1.776346 37 H 9.041054 2.475312 4.855034 4.871367 1.774353 38 H 8.712673 4.031751 2.592359 3.460473 3.481579 39 H 10.525755 4.311674 4.524649 4.584619 3.532026 40 H 13.939627 4.492691 6.144238 4.648626 6.441876 41 H 13.001243 5.798415 6.596813 6.120345 5.549361 42 H 11.829051 4.890922 3.587055 2.544329 6.824868 43 H 6.630524 5.144577 4.654982 5.374500 5.920458 44 H 11.039445 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837079 5.912292 7.075749 6.696472 46 H 4.596277 5.570205 4.496098 6.015765 3.807123 47 H 2.674027 8.950321 7.709086 9.123529 8.187688 48 H 2.674469 8.045966 6.706570 8.351521 6.071921 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154005 4.697134 2.411793 0.000000 40 H 4.939460 6.139853 6.048506 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499770 4.298833 42 H 6.393129 7.164721 4.507247 5.345644 4.643439 43 H 6.815849 5.598355 6.650644 8.331595 9.348624 44 H 7.243031 8.325244 3.664403 4.647510 7.102011 45 H 7.999349 6.732958 7.454348 9.302734 11.181038 46 H 5.516900 4.917107 4.382994 6.004406 9.485062 47 H 9.730272 8.526061 8.819304 10.742567 13.283899 48 H 7.835180 7.195822 6.452813 8.072246 11.914014 41 42 43 44 45 41 H 0.000000 42 H 6.217978 0.000000 43 H 10.472935 7.598095 0.000000 44 H 5.773463 4.165658 9.284034 0.000000 45 H 11.648926 9.211109 2.254689 10.087665 0.000000 46 H 8.470151 7.992372 4.791068 7.437478 4.296215 47 H 13.195942 11.108714 4.702320 11.263327 2.453248 48 H 10.512129 10.143958 6.341841 8.982997 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502977695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2983 289. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3063 1961. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002908 -0.000001954 2 9 0.000000432 -0.000002123 -0.000000387 3 9 -0.000000314 0.000001387 0.000000426 4 8 -0.000000300 0.000001432 0.000000641 5 7 0.000000164 -0.000000897 0.000002846 6 7 0.000000046 -0.000000247 -0.000001382 7 7 -0.000000239 0.000000338 0.000003744 8 7 0.000000022 -0.000000908 0.000005145 9 7 -0.000000450 0.000002152 -0.000000765 10 6 -0.000000071 0.000000091 0.000000199 11 6 0.000000115 -0.000000356 -0.000001482 12 6 0.000000187 -0.000001229 0.000001352 13 6 -0.000000105 0.000000401 0.000000337 14 6 -0.000000138 0.000001033 -0.000002571 15 6 0.000000275 -0.000001018 -0.000001688 16 6 0.000000219 -0.000000662 -0.000000048 17 6 -0.000000384 0.000001885 0.000000626 18 6 0.000000348 -0.000001115 -0.000001589 19 6 0.000000055 -0.000000405 0.000000026 20 6 -0.000000424 0.000002252 0.000000647 21 6 0.000000257 -0.000001774 0.000003823 22 6 0.000000562 -0.000002678 -0.000002002 23 6 -0.000000235 0.000001066 0.000000423 24 6 0.000000097 -0.000000466 -0.000001448 25 6 -0.000000150 0.000000268 0.000004922 26 6 0.000000232 -0.000001289 -0.000001747 27 6 -0.000000210 0.000001030 -0.000000910 28 6 0.000000152 -0.000000654 -0.000001431 29 6 -0.000000473 0.000001736 -0.000000909 30 6 -0.000000228 0.000000868 -0.000001037 31 6 0.000000001 0.000001702 -0.000001081 32 1 0.000000291 -0.000001254 -0.000001854 33 1 0.000000229 -0.000001385 0.000001355 34 1 0.000000440 -0.000002308 0.000000985 35 1 -0.000000312 0.000001909 -0.000002278 36 1 -0.000000224 0.000001470 -0.000002556 37 1 -0.000000017 0.000000660 -0.000003793 38 1 -0.000000324 0.000001421 0.000001739 39 1 -0.000000591 0.000002773 0.000000819 40 1 0.000000266 -0.000001296 -0.000000190 41 1 -0.000000701 0.000003380 0.000000947 42 1 0.000000440 -0.000002781 0.000003515 43 1 0.000000766 -0.000003585 -0.000002130 44 1 -0.000000403 0.000001164 0.000005871 45 1 0.000000559 -0.000002443 -0.000002108 46 1 -0.000000306 0.000001691 -0.000000770 47 1 0.000000328 -0.000001245 -0.000001793 48 1 -0.000000545 0.000002919 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005871 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000040 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -2.55D-11 DEPred=-2.90D-12 R= 8.79D+00 Trust test= 8.79D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.46230898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21306 0.78694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 -0.00000 0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 -0.00000 0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 -0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 -0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 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0.00000 2.10987 A73 2.07317 -0.00000 -0.00000 0.00000 -0.00000 2.07317 A74 2.10014 -0.00000 -0.00000 0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 -0.00000 -0.00000 0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 -0.00000 0.00000 0.00000 2.09051 A79 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 -0.00000 -0.00000 0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 -0.00000 0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 -0.00000 0.00000 2.09614 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 -0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 -0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 -0.00000 0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 -0.00000 0.00000 3.13422 D5 -2.80787 0.00000 -0.00000 0.00000 -0.00000 -2.80787 D6 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0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 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=-1.544680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702337 2.570474 2 9 0 -3.564998 -1.114162 1.737631 3 9 0 -6.999097 -1.095566 -1.435142 4 8 0 -0.862144 0.280402 -1.255500 5 7 0 -2.126945 2.034447 0.725067 6 7 0 1.548478 -1.023542 0.234887 7 7 0 -1.823588 2.734430 -0.388051 8 7 0 -3.505499 3.733558 0.729307 9 7 0 8.645248 0.941889 -1.674422 10 6 0 -1.552604 -0.212121 -0.136555 11 6 0 -0.885705 -1.564381 0.263648 12 6 0 -1.427508 0.802201 1.023166 13 6 0 -3.028600 -0.454413 -0.474303 14 6 0 -0.803194 -2.516054 -0.930979 15 6 0 0.477800 -1.384748 0.873815 16 6 0 -3.962325 -0.889767 0.466353 17 6 0 -3.505767 -0.248706 -1.770253 18 6 0 2.649115 -0.969162 1.059428 19 6 0 -5.297605 -1.112378 0.175629 20 6 0 -4.837412 -0.458861 -2.113368 21 6 0 -3.131509 2.640546 1.374624 22 6 0 2.401410 -1.305539 2.367212 23 6 0 -5.712467 -0.887617 -1.128193 24 6 0 3.944251 -0.567406 0.492922 25 6 0 -2.680134 3.741449 -0.342090 26 6 0 5.121819 -0.587551 1.254820 27 6 0 4.012582 -0.150998 -0.844310 28 6 0 6.331145 -0.200226 0.703326 29 6 0 5.217089 0.237975 -1.407352 30 6 0 6.385645 0.216277 -0.634569 31 6 0 7.631332 0.616226 -1.208078 32 1 0 -1.529126 -2.009807 1.028761 33 1 0 -0.369365 1.031724 1.173155 34 1 0 -1.842806 0.403447 1.948682 35 1 0 -0.146164 -2.103359 -1.697939 36 1 0 -1.793762 -2.677192 -1.363960 37 1 0 -0.405027 -3.482878 -0.612469 38 1 0 -1.058664 1.234917 -1.317609 39 1 0 -2.798054 0.078627 -2.523536 40 1 0 -5.985818 -1.448913 0.941735 41 1 0 -5.195621 -0.296171 -3.123575 42 1 0 -3.545601 2.261311 2.298596 43 1 0 3.084233 -1.338168 3.204189 44 1 0 -2.700291 4.504337 -1.108308 45 1 0 5.100829 -0.914109 2.289248 46 1 0 3.102706 -0.136381 -1.433669 47 1 0 7.236275 -0.220392 1.300790 48 1 0 5.259429 0.559956 -2.442458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600769 4.267208 6.291880 0.000000 5 N 5.063954 3.606524 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709491 3.119715 4.806278 7 N 5.921073 4.728921 6.523125 2.774725 1.349457 8 N 7.144563 4.951833 6.341176 4.780280 2.188015 9 N 9.346241 12.843658 15.778277 9.539578 11.090147 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661516 2.958338 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300896 16 C 5.223974 1.350692 3.588875 3.734327 3.462164 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651920 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395904 4.108364 2.353352 4.133425 4.649724 21 C 5.945902 3.797040 6.067253 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127381 5.861581 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124444 5.184322 6.609308 25 C 7.062645 5.355854 6.576087 4.014754 2.087750 26 C 4.699993 8.716147 12.426206 6.546973 7.726583 27 C 4.971359 8.063115 11.067899 4.911022 6.703201 28 C 6.074219 9.991932 13.530337 7.470703 8.748343 29 C 6.288585 9.425722 12.288788 6.081276 7.855530 30 C 6.761531 10.315652 13.472682 7.274620 8.810138 31 C 8.186045 11.705949 14.731981 8.500245 10.048501 32 H 2.768401 2.334406 6.068545 3.302691 4.099464 33 H 3.267980 3.890441 7.435181 2.589533 2.072515 34 H 3.397287 2.305130 6.347018 3.353151 2.058671 35 H 4.379792 4.946724 6.931623 2.527982 5.188052 36 H 4.785274 3.898745 5.440784 3.102746 5.164744 37 H 3.825524 4.595563 7.061006 3.845090 5.932526 38 H 5.197547 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323010 3.850849 40 H 6.934188 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850917 3.421823 6.093936 4.874068 2.130738 43 H 2.446363 6.812726 11.102063 6.171101 6.684082 44 H 7.997376 6.357249 7.067211 4.608913 3.128953 45 H 4.430974 8.685670 12.661447 7.039115 7.961241 46 H 4.901270 7.447917 10.147239 3.990675 6.059858 47 H 6.773856 10.846988 14.522296 8.507044 9.648090 48 H 7.112380 9.906883 12.410758 6.241848 8.171038 6 7 8 9 10 6 N 0.000000 7 N 5.087361 0.000000 8 N 6.958243 2.252903 0.000000 9 N 7.607399 10.698807 12.696928 0.000000 10 C 3.226931 2.969654 4.486858 10.377522 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579276 2.425268 3.605171 10.428658 1.545785 13 C 4.666531 3.410017 4.383516 11.818151 1.533410 14 C 3.019470 5.376203 7.008328 10.088762 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653276 12.918544 2.574774 17 C 5.492391 3.693144 4.701726 12.209581 2.546597 18 C 1.376308 5.984719 7.752666 6.861462 4.433726 19 C 6.846916 5.213872 5.196278 14.214283 3.864318 20 C 6.827354 4.717728 5.237478 13.562334 3.841697 21 C 6.052009 2.196928 1.323246 12.283082 3.593648 22 C 2.313833 6.462463 7.935163 7.769894 4.806104 23 C 7.389032 5.365670 5.447593 14.484110 4.329446 24 C 2.452421 6.704193 8.605402 5.392098 5.544176 25 C 6.396812 1.322826 1.352472 11.742100 4.116343 26 C 3.741539 7.872310 9.663269 4.830548 6.828235 27 C 2.828040 6.526466 8.607415 4.831674 5.610343 28 C 4.875570 8.735158 10.594097 3.509015 7.928369 29 C 4.212728 7.539389 9.636802 3.509857 6.902626 30 C 5.068657 8.590306 10.586130 2.591064 7.965383 31 C 6.463134 9.723927 11.726049 1.162565 9.283265 32 H 3.327853 4.960025 6.081280 10.933325 2.142472 33 H 2.963544 2.729713 4.163201 9.454100 2.159293 34 H 4.058842 3.300632 3.916767 11.109279 2.193480 35 H 2.788124 5.285240 7.158649 9.303925 2.827150 36 H 4.057270 5.498995 6.957696 11.052921 2.764282 37 H 3.253080 6.381034 7.968076 10.129846 3.498754 38 H 3.782601 1.922947 4.052169 9.714890 1.932041 39 H 5.264601 3.544456 4.943681 11.507188 2.708017 40 H 7.579327 6.049203 5.749358 15.054179 4.727129 41 H 7.569096 5.295115 5.825798 13.971489 4.711786 42 H 6.403030 3.226026 2.152159 12.889629 4.002482 43 H 3.357720 7.319628 8.675945 7.741085 5.824845 44 H 7.100258 2.102367 2.149253 11.905157 4.950400 45 H 4.105066 8.272081 9.904702 5.631901 7.116564 46 H 2.446785 5.796831 7.957592 5.651584 4.833234 47 H 5.842280 9.678031 11.460630 3.491130 8.905640 48 H 4.842190 7.688827 9.846614 3.492781 7.233055 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444985 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429632 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568912 7.040522 5.325688 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166601 6.699161 8.332882 6.603228 4.727325 27 C 5.217130 5.830149 7.057423 5.365883 4.119318 28 C 7.357796 7.829678 9.436962 7.676770 5.974429 29 C 6.579120 7.097636 8.327147 6.637424 5.504344 30 C 7.539898 8.008542 9.439466 7.696290 6.304057 31 C 8.914088 9.331432 10.738662 9.001622 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235409 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709690 3.426319 5.387836 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613510 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353307 6.867887 8.598614 6.913290 4.857711 46 H 4.563715 5.238302 6.214052 4.601260 3.711203 47 H 8.297502 8.728340 10.419856 8.653550 6.871319 48 H 7.042620 7.535540 8.578695 6.964323 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286968 6.822386 4.495998 4.968150 22 C 6.654567 7.289051 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913190 7.792709 1.469597 9.263345 9.160903 25 C 4.872962 4.317714 7.249482 5.538846 5.043201 26 C 9.123305 9.148832 2.509596 10.488302 10.514159 27 C 8.115588 7.575784 2.480454 9.415100 8.945820 28 C 10.319261 10.143263 3.778282 11.676399 11.521168 29 C 9.436324 8.743956 3.759877 10.718585 10.103317 30 C 10.464982 9.967247 4.270427 11.786435 11.340179 31 C 11.810361 11.184773 5.698906 13.117169 12.547707 32 H 2.737014 3.852670 4.305993 3.966692 4.819042 33 H 4.135343 4.487780 3.623217 5.466240 5.743389 34 H 2.891723 4.125678 4.780395 4.168582 5.119716 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353744 2.998930 5.341285 4.134718 3.840106 37 H 4.532378 4.627626 4.294390 5.493422 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668796 4.780932 7.095491 4.354111 5.341679 43 H 7.573031 8.328272 2.219346 8.915064 9.581339 44 H 5.759223 4.866044 7.954521 6.319970 5.496432 45 H 9.244691 9.539173 2.743427 10.612922 10.879289 46 H 7.354749 6.617993 2.667358 8.608579 7.975679 47 H 11.249578 11.172448 4.654133 12.615854 12.549393 48 H 9.777711 8.828050 4.627650 11.004637 10.153447 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037199 8.844632 0.000000 24 C 7.818870 2.537353 9.797079 0.000000 25 C 2.088739 7.657316 5.589387 7.946442 0.000000 26 C 8.862978 3.025483 11.097322 1.402697 9.064261 27 C 7.984637 3.773952 9.757038 1.402233 7.758596 28 C 9.902648 4.408293 12.201457 2.424119 9.891048 29 C 9.121996 4.955584 10.990909 2.424829 8.704897 30 C 10.024477 5.215433 12.158395 2.801035 9.731429 31 C 11.251976 6.620269 13.428511 4.229534 10.809407 32 H 4.930825 4.211480 4.838605 5.685552 6.023370 33 H 3.202863 3.816513 6.126076 4.650508 3.870171 34 H 2.644789 4.594472 5.109626 6.045810 4.134127 35 H 6.391991 4.863343 5.725939 4.887793 6.513148 36 H 6.129253 5.779494 4.314443 6.389366 6.559636 37 H 6.991320 4.636313 5.930453 5.351456 7.578925 38 H 3.677036 5.657202 5.118488 5.617433 3.140621 39 H 4.676565 7.271160 3.372597 7.414517 4.264841 40 H 5.005812 8.508709 2.162030 9.979216 6.286144 41 H 5.754881 9.427749 2.144408 9.833102 5.510599 42 H 1.081211 6.934988 5.133609 8.207312 3.148502 43 H 7.603481 1.080668 9.816031 2.946977 8.462064 44 H 3.134424 8.477101 6.176307 8.510961 1.081432 45 H 9.013518 2.728765 11.340502 2.164408 9.441480 46 H 7.379923 4.037999 8.852398 2.146097 7.047719 47 H 10.755527 5.068601 13.191478 3.407417 10.804184 48 H 9.450228 5.897565 11.144742 3.408387 8.807389 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137923 8.072444 7.516554 8.388427 33 H 5.725542 4.966937 6.829003 6.204637 7.040098 34 H 7.068912 6.511051 8.290284 7.818725 8.626449 35 H 6.226404 4.672854 7.165439 5.859246 7.012559 36 H 7.684391 6.353371 8.742033 7.592898 8.706713 37 H 6.512734 5.538090 7.608096 6.788576 7.732881 38 H 6.938094 5.278476 7.794426 6.355078 7.544660 39 H 8.800236 7.018355 9.686727 8.094058 9.376965 40 H 11.145383 10.239265 12.382392 11.570173 12.582157 41 H 11.211816 9.487209 12.145810 10.566705 11.856790 42 H 9.183118 8.533653 10.303114 9.726904 10.555342 43 H 2.918086 4.319902 4.253430 5.319738 5.296384 44 H 9.627933 8.173402 10.343199 8.998676 10.058136 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357875 3.258344 0.000000 34 H 9.988478 2.601623 1.779663 0.000000 35 H 8.253821 3.058795 4.256964 4.739252 0.000000 36 H 9.985154 2.498109 4.714013 4.523974 1.776346 37 H 9.041044 2.475312 4.855034 4.871367 1.774353 38 H 8.712681 4.031751 2.592359 3.460473 3.481579 39 H 10.525757 4.311676 4.524649 4.584619 3.532024 40 H 13.939630 4.492691 6.144238 4.648626 6.441874 41 H 13.001244 5.798416 6.596813 6.120345 5.549359 42 H 11.829070 4.890920 3.587056 2.544329 6.824867 43 H 6.630526 5.144577 4.654980 5.374499 5.920460 44 H 11.039465 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837082 5.912272 7.075734 6.696485 46 H 4.596277 5.570202 4.496140 6.015795 3.807098 47 H 2.674027 8.950322 7.709076 9.123522 8.187695 48 H 2.674469 8.045963 6.706605 8.351548 6.071902 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939457 6.139852 6.048506 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345642 4.643436 43 H 6.815850 5.598356 6.650641 8.331594 9.348625 44 H 7.243032 8.325244 3.664403 4.647508 7.102011 45 H 7.999361 6.732977 7.454333 9.302729 11.181035 46 H 5.516881 4.917072 4.383027 6.004416 9.485070 47 H 9.730279 8.526070 8.819294 10.742563 13.283898 48 H 7.835163 7.195792 6.452841 8.072254 11.914021 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598095 0.000000 44 H 5.773461 4.165658 9.284030 0.000000 45 H 11.648922 9.211087 2.254685 10.087637 0.000000 46 H 8.470156 7.992415 4.791071 7.437533 4.296215 47 H 13.195939 11.108704 4.702319 11.263310 2.453247 48 H 10.512134 10.144001 6.341844 8.983053 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501340228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1448 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2316 1693. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002938 -0.000002020 2 9 0.000000432 -0.000002125 -0.000000370 3 9 -0.000000283 0.000001390 0.000000442 4 8 -0.000000291 0.000001382 0.000000611 5 7 0.000000137 -0.000000941 0.000002880 6 7 0.000000097 -0.000000241 -0.000001412 7 7 -0.000000187 0.000000365 0.000003644 8 7 0.000000067 -0.000000950 0.000005116 9 7 -0.000000401 0.000002174 -0.000000794 10 6 -0.000000006 0.000000081 0.000000207 11 6 0.000000120 -0.000000353 -0.000001472 12 6 0.000000203 -0.000001226 0.000001341 13 6 -0.000000083 0.000000423 0.000000271 14 6 -0.000000129 0.000001008 -0.000002590 15 6 0.000000246 -0.000001008 -0.000001592 16 6 0.000000125 -0.000000695 0.000000018 17 6 -0.000000414 0.000001886 0.000000585 18 6 0.000000274 -0.000001150 -0.000001609 19 6 0.000000077 -0.000000395 0.000000029 20 6 -0.000000468 0.000002231 0.000000686 21 6 0.000000217 -0.000001687 0.000003837 22 6 0.000000586 -0.000002649 -0.000001954 23 6 -0.000000218 0.000001087 0.000000368 24 6 0.000000115 -0.000000462 -0.000001450 25 6 -0.000000216 0.000000275 0.000005018 26 6 0.000000315 -0.000001296 -0.000001733 27 6 -0.000000182 0.000001077 -0.000000991 28 6 0.000000171 -0.000000625 -0.000001575 29 6 -0.000000331 0.000001753 -0.000000807 30 6 -0.000000142 0.000000909 -0.000001108 31 6 -0.000000305 0.000001597 -0.000000927 32 1 0.000000297 -0.000001248 -0.000001851 33 1 0.000000237 -0.000001378 0.000001362 34 1 0.000000427 -0.000002316 0.000000987 35 1 -0.000000312 0.000001916 -0.000002275 36 1 -0.000000227 0.000001477 -0.000002554 37 1 -0.000000026 0.000000665 -0.000003788 38 1 -0.000000340 0.000001451 0.000001751 39 1 -0.000000570 0.000002770 0.000000828 40 1 0.000000263 -0.000001294 -0.000000193 41 1 -0.000000695 0.000003377 0.000000949 42 1 0.000000443 -0.000002775 0.000003511 43 1 0.000000775 -0.000003585 -0.000002129 44 1 -0.000000393 0.000001146 0.000005868 45 1 0.000000551 -0.000002477 -0.000002103 46 1 -0.000000318 0.000001714 -0.000000759 47 1 0.000000303 -0.000001278 -0.000001796 48 1 -0.000000574 0.000002937 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005868 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000006 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 1.09D-11 DEPred=-1.54D-11 R=-7.07D-01 Trust test=-7.07D-01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.07609577D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 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2.10715 A59 2.25386 -0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 0.00000 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1.13994 D48 -3.09302 0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98314 -0.00000 0.00000 0.00000 0.00000 -0.98314 D53 2.16317 -0.00000 0.00000 0.00000 0.00000 2.16317 D54 1.12620 0.00000 0.00000 0.00000 0.00000 1.12620 D55 -0.97610 0.00000 0.00000 0.00000 0.00000 -0.97610 D56 -3.06537 0.00000 0.00000 0.00000 0.00000 -3.06537 D57 -1.06867 -0.00000 0.00000 0.00000 0.00000 -1.06867 D58 3.11222 -0.00000 0.00000 0.00000 0.00000 3.11222 D59 1.02295 -0.00000 0.00000 0.00000 0.00000 1.02295 D60 -3.11750 -0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 0.00000 0.00000 1.06339 D62 -1.02588 -0.00000 0.00000 0.00000 0.00000 -1.02588 D63 1.92460 0.00000 0.00000 0.00000 0.00000 1.92460 D64 -1.24467 0.00000 0.00000 0.00000 0.00000 -1.24466 D65 -2.17971 0.00000 0.00000 0.00000 0.00000 -2.17971 D66 0.93421 0.00000 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D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000005 0.000004 NO Predicted change in Energy=-1.809019D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702339 2.570475 2 9 0 -3.564997 -1.114160 1.737633 3 9 0 -6.999098 -1.095565 -1.435140 4 8 0 -0.862143 0.280399 -1.255502 5 7 0 -2.126943 2.034447 0.725064 6 7 0 1.548478 -1.023543 0.234888 7 7 0 -1.823586 2.734429 -0.388055 8 7 0 -3.505495 3.733560 0.729302 9 7 0 8.645246 0.941896 -1.674420 10 6 0 -1.552604 -0.212122 -0.136556 11 6 0 -0.885706 -1.564382 0.263649 12 6 0 -1.427507 0.802201 1.023164 13 6 0 -3.028601 -0.454414 -0.474303 14 6 0 -0.803195 -2.516057 -0.930977 15 6 0 0.477800 -1.384749 0.873815 16 6 0 -3.962325 -0.889766 0.466354 17 6 0 -3.505768 -0.248708 -1.770253 18 6 0 2.649114 -0.969163 1.059428 19 6 0 -5.297605 -1.112377 0.175631 20 6 0 -4.837412 -0.458862 -2.113368 21 6 0 -3.131506 2.640548 1.374620 22 6 0 2.401410 -1.305540 2.367212 23 6 0 -5.712468 -0.887617 -1.128191 24 6 0 3.944250 -0.567406 0.492923 25 6 0 -2.680130 3.741448 -0.342095 26 6 0 5.121820 -0.587560 1.254818 27 6 0 4.012580 -0.150989 -0.844307 28 6 0 6.331145 -0.200233 0.703324 29 6 0 5.217086 0.237986 -1.407349 30 6 0 6.385643 0.216280 -0.634568 31 6 0 7.631331 0.616231 -1.208076 32 1 0 -1.529127 -2.009807 1.028762 33 1 0 -0.369364 1.031724 1.173153 34 1 0 -1.842805 0.403448 1.948680 35 1 0 -0.146165 -2.103362 -1.697938 36 1 0 -1.793763 -2.677194 -1.363958 37 1 0 -0.405029 -3.482880 -0.612466 38 1 0 -1.058663 1.234914 -1.317611 39 1 0 -2.798055 0.078624 -2.523536 40 1 0 -5.985818 -1.448911 0.941737 41 1 0 -5.195622 -0.296173 -3.123574 42 1 0 -3.545598 2.261315 2.298593 43 1 0 3.084233 -1.338170 3.204190 44 1 0 -2.700287 4.504336 -1.108314 45 1 0 5.100832 -0.914126 2.289243 46 1 0 3.102702 -0.136365 -1.433663 47 1 0 7.236277 -0.220405 1.300786 48 1 0 5.259425 0.559975 -2.442452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600770 4.267208 6.291880 0.000000 5 N 5.063956 3.606524 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709491 3.119715 4.806276 7 N 5.921075 4.728921 6.523126 2.774725 1.349457 8 N 7.144565 4.951834 6.341177 4.780280 2.188015 9 N 9.346241 12.843656 15.778276 9.539576 11.090141 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661518 2.958339 6.378668 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906182 14 C 3.915801 4.088319 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830638 3.016978 4.300896 16 C 5.223974 1.350692 3.588875 3.734327 3.462164 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252693 9.966286 4.387395 5.651919 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395904 4.108364 2.353352 4.133425 4.649724 21 C 5.945904 3.797041 6.067254 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127381 5.861582 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631320 11.124444 5.184321 6.609305 25 C 7.062647 5.355855 6.576088 4.014754 2.087750 26 C 4.699992 8.716147 12.426206 6.546974 7.726585 27 C 4.971359 8.063113 11.067897 4.911018 6.703192 28 C 6.074219 9.991932 13.530337 7.470703 8.748344 29 C 6.288585 9.425719 12.288786 6.081273 7.855521 30 C 6.761531 10.315651 13.472681 7.274619 8.810133 31 C 8.186045 11.705948 14.731980 8.500243 10.048496 32 H 2.768401 2.334406 6.068545 3.302691 4.099464 33 H 3.267982 3.890440 7.435181 2.589533 2.072515 34 H 3.397289 2.305129 6.347018 3.353151 2.058671 35 H 4.379791 4.946725 6.931624 2.527982 5.188052 36 H 4.785273 3.898745 5.440784 3.102746 5.164744 37 H 3.825523 4.595563 7.061006 3.845090 5.932526 38 H 5.197548 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323010 3.850849 40 H 6.934188 2.570191 2.607899 5.836986 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850919 3.421824 6.093938 4.874069 2.130738 43 H 2.446363 6.812726 11.102063 6.171102 6.684083 44 H 7.997378 6.357250 7.067212 4.608913 3.128953 45 H 4.430973 8.685671 12.661447 7.039117 7.961248 46 H 4.901270 7.447913 10.147238 3.990668 6.059844 47 H 6.773856 10.846989 14.522297 8.507046 9.648093 48 H 7.112380 9.906879 12.410756 6.241843 8.171025 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958241 2.252903 0.000000 9 N 7.607399 10.698801 12.696920 0.000000 10 C 3.226930 2.969654 4.486859 10.377520 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579274 2.425268 3.605171 10.428654 1.545785 13 C 4.666530 3.410017 4.383517 11.818149 1.533410 14 C 3.019470 5.376203 7.008328 10.088764 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653277 12.918543 2.574774 17 C 5.492391 3.693144 4.701727 12.209580 2.546597 18 C 1.376308 5.984718 7.752664 6.861462 4.433726 19 C 6.846915 5.213872 5.196279 14.214282 3.864318 20 C 6.827354 4.717729 5.237479 13.562333 3.841697 21 C 6.052008 2.196928 1.323246 12.283075 3.593649 22 C 2.313833 6.462464 7.935163 7.769893 4.806105 23 C 7.389032 5.365670 5.447595 14.484109 4.329446 24 C 2.452421 6.704191 8.605399 5.392098 5.544175 25 C 6.396810 1.322826 1.352472 11.742092 4.116343 26 C 3.741539 7.872312 9.663271 4.830548 6.828236 27 C 2.828040 6.526456 8.607405 4.831674 5.610340 28 C 4.875570 8.735158 10.594097 3.509015 7.928369 29 C 4.212728 7.539379 9.636790 3.509857 6.902623 30 C 5.068657 8.590301 10.586124 2.591064 7.965382 31 C 6.463134 9.723921 11.726042 1.162565 9.283263 32 H 3.327853 4.960025 6.081281 10.933325 2.142472 33 H 2.963542 2.729714 4.163201 9.454096 2.159293 34 H 4.058841 3.300632 3.916767 11.109275 2.193480 35 H 2.788125 5.285239 7.158649 9.303926 2.827150 36 H 4.057270 5.498994 6.957696 11.052922 2.764282 37 H 3.253081 6.381034 7.968076 10.129850 3.498754 38 H 3.782600 1.922947 4.052169 9.714887 1.932041 39 H 5.264601 3.544456 4.943681 11.507187 2.708017 40 H 7.579326 6.049203 5.749360 15.054178 4.727129 41 H 7.569096 5.295115 5.825799 13.971488 4.711786 42 H 6.403028 3.226026 2.152159 12.889622 4.002482 43 H 3.357720 7.319629 8.675946 7.741084 5.824845 44 H 7.100256 2.102367 2.149252 11.905149 4.950400 45 H 4.105066 8.272088 9.904709 5.631901 7.116566 46 H 2.446786 5.796815 7.957575 5.651584 4.833228 47 H 5.842280 9.678034 11.460633 3.491130 8.905641 48 H 4.842190 7.688812 9.846598 3.492781 7.233051 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444984 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572707 6.187378 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568910 7.040522 5.325689 3.581816 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699163 8.332883 6.603226 4.727325 27 C 5.217130 5.830143 7.057421 5.365887 4.119318 28 C 7.357796 7.829678 9.436962 7.676769 5.974429 29 C 6.579120 7.097629 8.327144 6.637428 5.504344 30 C 7.539898 8.008539 9.439465 7.696292 6.304057 31 C 8.914088 9.331429 10.738661 9.001623 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709690 3.426319 5.387836 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449207 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353306 6.867892 8.598616 6.913286 4.857710 46 H 4.563715 5.238292 6.214049 4.601267 3.711204 47 H 8.297502 8.728342 10.419857 8.653548 6.871319 48 H 7.042620 7.535531 8.578692 6.964329 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286969 6.822384 4.495999 4.968151 22 C 6.654567 7.289051 1.372883 8.007195 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913189 7.792708 1.469597 9.263345 9.160903 25 C 4.872962 4.317715 7.249481 5.538847 5.043202 26 C 9.123305 9.148833 2.509596 10.488303 10.514159 27 C 8.115586 7.575782 2.480454 9.415098 8.945818 28 C 10.319261 10.143263 3.778282 11.676399 11.521169 29 C 9.436322 8.743954 3.759877 10.718583 10.103316 30 C 10.464980 9.967246 4.270427 11.786434 11.340178 31 C 11.810360 11.184772 5.698906 13.117168 12.547706 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780395 4.168582 5.119716 35 H 4.551929 3.838216 4.086937 5.570426 4.988464 36 H 3.353745 2.998930 5.341285 4.134718 3.840106 37 H 4.532378 4.627626 4.294391 5.493422 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668797 4.780932 7.095490 4.354113 5.341680 43 H 7.573031 8.328272 2.219346 8.915064 9.581340 44 H 5.759224 4.866044 7.954520 6.319971 5.496433 45 H 9.244692 9.539174 2.743427 10.612923 10.879290 46 H 7.354746 6.617990 2.667358 8.608576 7.975677 47 H 11.249578 11.172449 4.654133 12.615855 12.549394 48 H 9.777708 8.828047 4.627650 11.004635 10.153445 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037200 8.844633 0.000000 24 C 7.818867 2.537353 9.797079 0.000000 25 C 2.088739 7.657316 5.589388 7.946440 0.000000 26 C 8.862980 3.025483 11.097322 1.402697 9.064263 27 C 7.984627 3.773952 9.757037 1.402233 7.758586 28 C 9.902648 4.408293 12.201457 2.424119 9.891049 29 C 9.121986 4.955584 10.990908 2.424829 8.704885 30 C 10.024472 5.215432 12.158394 2.801035 9.731423 31 C 11.251970 6.620269 13.428511 4.229534 10.809400 32 H 4.930825 4.211480 4.838605 5.685552 6.023370 33 H 3.202863 3.816513 6.126076 4.650505 3.870171 34 H 2.644789 4.594472 5.109626 6.045808 4.134127 35 H 6.391992 4.863343 5.725939 4.887794 6.513148 36 H 6.129253 5.779493 4.314444 6.389367 6.559635 37 H 6.991320 4.636312 5.930453 5.351458 7.578925 38 H 3.677036 5.657203 5.118488 5.617432 3.140621 39 H 4.676566 7.271160 3.372597 7.414517 4.264841 40 H 5.005813 8.508709 2.162030 9.979216 6.286145 41 H 5.754881 9.427749 2.144408 9.833102 5.510600 42 H 1.081211 6.934989 5.133610 8.207310 3.148502 43 H 7.603481 1.080668 9.816031 2.946977 8.462065 44 H 3.134424 8.477102 6.176308 8.510958 1.081432 45 H 9.013524 2.728765 11.340503 2.164407 9.441487 46 H 7.379908 4.037999 8.852396 2.146097 7.047702 47 H 10.755530 5.068602 13.191478 3.407417 10.804188 48 H 9.450214 5.897564 11.144740 3.408387 8.807372 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137924 8.072444 7.516554 8.388427 33 H 5.725544 4.966929 6.829003 6.204629 7.040094 34 H 7.068914 6.511045 8.290284 7.818719 8.626446 35 H 6.226402 4.672858 7.165438 5.859250 7.012561 36 H 7.684389 6.353374 8.742032 7.592901 8.706715 37 H 6.512732 5.538097 7.608095 6.788582 7.732884 38 H 6.938096 5.278470 7.794427 6.355072 7.544658 39 H 8.800237 7.018353 9.686727 8.094056 9.376964 40 H 11.145383 10.239263 12.382392 11.570172 12.582156 41 H 11.211816 9.487208 12.145811 10.566704 11.856790 42 H 9.183119 8.533644 10.303114 9.726895 10.555337 43 H 2.918086 4.319902 4.253430 5.319738 5.296384 44 H 9.627936 8.173391 10.343199 8.998664 10.058130 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357870 3.258344 0.000000 34 H 9.988475 2.601624 1.779663 0.000000 35 H 8.253822 3.058795 4.256964 4.739252 0.000000 36 H 9.985156 2.498109 4.714013 4.523974 1.776346 37 H 9.041047 2.475312 4.855034 4.871367 1.774353 38 H 8.712678 4.031751 2.592359 3.460473 3.481579 39 H 10.525756 4.311675 4.524649 4.584619 3.532025 40 H 13.939629 4.492691 6.144238 4.648626 6.441874 41 H 13.001243 5.798415 6.596813 6.120344 5.549360 42 H 11.829064 4.890921 3.587056 2.544329 6.824867 43 H 6.630525 5.144577 4.654980 5.374499 5.920460 44 H 11.039458 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837081 5.912278 7.075739 6.696481 46 H 4.596277 5.570203 4.496127 6.015786 3.807106 47 H 2.674027 8.950322 7.709079 9.123524 8.187693 48 H 2.674469 8.045964 6.706594 8.351540 6.071908 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154006 4.697135 2.411793 0.000000 40 H 4.939457 6.139853 6.048506 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345642 4.643437 43 H 6.815850 5.598356 6.650642 8.331594 9.348625 44 H 7.243032 8.325244 3.664403 4.647508 7.102011 45 H 7.999357 6.732972 7.454338 9.302731 11.181036 46 H 5.516887 4.917083 4.383017 6.004413 9.485067 47 H 9.730277 8.526068 8.819297 10.742564 13.283898 48 H 7.835168 7.195801 6.452832 8.072252 11.914019 41 42 43 44 45 41 H 0.000000 42 H 6.217976 0.000000 43 H 10.472934 7.598095 0.000000 44 H 5.773461 4.165658 9.284031 0.000000 45 H 11.648923 9.211094 2.254686 10.087645 0.000000 46 H 8.470155 7.992402 4.791070 7.437515 4.296215 47 H 13.195940 11.108707 4.702320 11.263314 2.453247 48 H 10.512132 10.143988 6.341843 8.983035 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501898790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000002930 -0.000001991 2 9 0.000000446 -0.000002130 -0.000000340 3 9 -0.000000244 0.000001396 0.000000452 4 8 -0.000000292 0.000001370 0.000000615 5 7 0.000000202 -0.000000986 0.000002859 6 7 0.000000103 -0.000000247 -0.000001398 7 7 -0.000000184 0.000000414 0.000003612 8 7 0.000000106 -0.000000958 0.000005075 9 7 -0.000000400 0.000002168 -0.000000794 10 6 0.000000033 0.000000093 0.000000190 11 6 0.000000139 -0.000000365 -0.000001481 12 6 0.000000206 -0.000001253 0.000001343 13 6 -0.000000024 0.000000438 0.000000304 14 6 -0.000000127 0.000001017 -0.000002585 15 6 0.000000241 -0.000001004 -0.000001617 16 6 0.000000077 -0.000000711 0.000000043 17 6 -0.000000479 0.000001894 0.000000499 18 6 0.000000294 -0.000001133 -0.000001614 19 6 0.000000037 -0.000000393 -0.000000024 20 6 -0.000000478 0.000002223 0.000000718 21 6 0.000000126 -0.000001614 0.000003851 22 6 0.000000587 -0.000002652 -0.000001978 23 6 -0.000000215 0.000001085 0.000000369 24 6 0.000000091 -0.000000462 -0.000001458 25 6 -0.000000249 0.000000259 0.000005065 26 6 0.000000287 -0.000001286 -0.000001739 27 6 -0.000000174 0.000001057 -0.000000962 28 6 0.000000181 -0.000000612 -0.000001565 29 6 -0.000000349 0.000001739 -0.000000820 30 6 -0.000000157 0.000000902 -0.000001100 31 6 -0.000000283 0.000001610 -0.000000938 32 1 0.000000284 -0.000001252 -0.000001845 33 1 0.000000243 -0.000001377 0.000001359 34 1 0.000000419 -0.000002322 0.000000999 35 1 -0.000000313 0.000001916 -0.000002275 36 1 -0.000000235 0.000001474 -0.000002557 37 1 -0.000000024 0.000000665 -0.000003788 38 1 -0.000000348 0.000001456 0.000001763 39 1 -0.000000560 0.000002774 0.000000831 40 1 0.000000275 -0.000001293 -0.000000192 41 1 -0.000000686 0.000003378 0.000000959 42 1 0.000000446 -0.000002793 0.000003522 43 1 0.000000772 -0.000003587 -0.000002126 44 1 -0.000000389 0.000001137 0.000005874 45 1 0.000000554 -0.000002464 -0.000002097 46 1 -0.000000311 0.000001704 -0.000000764 47 1 0.000000304 -0.000001266 -0.000001793 48 1 -0.000000565 0.000002924 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000001597 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 0.000000022 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 Trust test= 0.00D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-9.54417944D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 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2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 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-0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01069 -0.00000 0.00000 -0.00001 -0.00001 0.01068 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13810 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13330 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.041299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702321 2.570472 2 9 0 -3.565000 -1.114179 1.737622 3 9 0 -6.999091 -1.095567 -1.435160 4 8 0 -0.862143 0.280422 -1.255489 5 7 0 -2.126957 2.034444 0.725088 6 7 0 1.548482 -1.023539 0.234883 7 7 0 -1.823599 2.734440 -0.388022 8 7 0 -3.505523 3.733548 0.729335 9 7 0 8.645261 0.941848 -1.674437 10 6 0 -1.552605 -0.212113 -0.136551 11 6 0 -0.885702 -1.564374 0.263642 12 6 0 -1.427517 0.802199 1.023179 13 6 0 -3.028600 -0.454408 -0.474304 14 6 0 -0.803188 -2.516038 -0.930992 15 6 0 0.477802 -1.384741 0.873810 16 6 0 -3.962325 -0.889775 0.466345 17 6 0 -3.505764 -0.248690 -1.770254 18 6 0 2.649117 -0.969155 1.059425 19 6 0 -5.297603 -1.112388 0.175615 20 6 0 -4.837407 -0.458847 -2.113374 21 6 0 -3.131529 2.640532 1.374644 22 6 0 2.401410 -1.305526 2.367210 23 6 0 -5.712463 -0.887616 -1.128205 24 6 0 3.944255 -0.567406 0.492919 25 6 0 -2.680151 3.741452 -0.342057 26 6 0 5.121813 -0.587493 1.254834 27 6 0 4.012600 -0.151066 -0.844334 28 6 0 6.331141 -0.200178 0.703337 29 6 0 5.217108 0.237897 -1.407379 30 6 0 6.385653 0.216256 -0.634579 31 6 0 7.631343 0.616194 -1.208091 32 1 0 -1.529122 -2.009808 1.028752 33 1 0 -0.369375 1.031726 1.173173 34 1 0 -1.842815 0.403436 1.948691 35 1 0 -0.146161 -2.103334 -1.697950 36 1 0 -1.793756 -2.677178 -1.363972 37 1 0 -0.405016 -3.482862 -0.612489 38 1 0 -1.058667 1.234937 -1.317590 39 1 0 -2.798051 0.078653 -2.523532 40 1 0 -5.985816 -1.448933 0.941717 41 1 0 -5.195615 -0.296149 -3.123580 42 1 0 -3.545624 2.261286 2.298611 43 1 0 3.084232 -1.338157 3.204188 44 1 0 -2.700309 4.504348 -1.108268 45 1 0 5.100814 -0.913992 2.289280 46 1 0 3.102731 -0.136492 -1.433706 47 1 0 7.236263 -0.220298 1.300816 48 1 0 5.259458 0.559825 -2.442501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600760 4.267208 6.291881 0.000000 5 N 5.063939 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330491 8.709492 3.119718 4.806290 7 N 5.921058 4.728923 6.523126 2.774725 1.349457 8 N 7.144549 4.951832 6.341168 4.780278 2.188015 9 N 9.346242 12.843670 15.778279 9.539588 11.090184 10 C 3.853424 2.894129 5.668429 1.404048 2.473726 11 C 2.831030 3.090943 6.362329 2.389893 3.834728 12 C 3.661503 2.958339 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906181 14 C 3.915808 4.088315 6.376609 2.815841 5.020145 15 C 1.747397 4.142901 7.830639 3.016975 4.300898 16 C 5.223972 1.350692 3.588875 3.734327 3.462164 17 C 6.250051 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252698 9.966287 4.387394 5.651927 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945889 3.797039 6.067246 4.199742 1.341055 22 C 1.710911 6.002586 10.142560 5.127374 5.861577 23 C 7.490147 3.588300 1.338983 4.990603 4.982869 24 C 3.976184 7.631328 11.124445 5.184324 6.609323 25 C 7.062630 5.355855 6.576084 4.014753 2.087750 26 C 4.699993 8.716146 12.426203 6.546963 7.726568 27 C 4.971360 8.063132 11.067904 4.911043 6.703261 28 C 6.074220 9.991934 13.530335 7.470697 8.748339 29 C 6.288586 9.425739 12.288793 6.081297 7.855590 30 C 6.761532 10.315663 13.472684 7.274627 8.810167 31 C 8.186046 11.705961 14.731983 8.500253 10.048535 32 H 2.768403 2.334405 6.068547 3.302691 4.099463 33 H 3.267963 3.890441 7.435181 2.589533 2.072515 34 H 3.397275 2.305130 6.347018 3.353151 2.058671 35 H 4.379799 4.946720 6.931616 2.527982 5.188052 36 H 4.785279 3.898738 5.440779 3.102751 5.164744 37 H 3.825535 4.595561 7.061005 3.845090 5.932526 38 H 5.197535 4.597214 6.382297 0.976513 2.439875 39 H 6.458066 4.490935 4.495786 2.323011 3.850847 40 H 6.934189 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850906 3.421819 6.093927 4.874066 2.130738 43 H 2.446362 6.812728 11.102063 6.171094 6.684076 44 H 7.997361 6.357250 7.067209 4.608913 3.128953 45 H 4.430975 8.685662 12.661443 7.039096 7.961197 46 H 4.901271 7.447942 10.147249 3.990715 6.059951 47 H 6.773856 10.846986 14.522292 8.507032 9.648068 48 H 7.112381 9.906906 12.410765 6.241880 8.171124 6 7 8 9 10 6 N 0.000000 7 N 5.087372 0.000000 8 N 6.958256 2.252903 0.000000 9 N 7.607399 10.698845 12.696978 0.000000 10 C 3.226936 2.969655 4.486857 10.377533 0.000000 11 C 2.493709 4.447934 5.928600 10.043732 1.559976 12 C 3.579288 2.425268 3.605171 10.428686 1.545785 13 C 4.666534 3.410018 4.383512 11.818159 1.533410 14 C 3.019465 5.376204 7.008325 10.088750 2.549673 15 C 1.298094 4.884293 6.487267 8.866451 2.553123 16 C 5.517288 4.294068 4.653272 12.918553 2.574774 17 C 5.492392 3.693144 4.701719 12.209585 2.546597 18 C 1.376308 5.984723 7.752675 6.861463 4.433728 19 C 6.846918 5.213873 5.196273 14.214290 3.864318 20 C 6.827355 4.717728 5.237469 13.562336 3.841697 21 C 6.052023 2.196928 1.323246 12.283127 3.593646 22 C 2.313833 6.462456 7.935159 7.769895 4.806101 23 C 7.389033 5.365671 5.447586 14.484114 4.329446 24 C 2.452421 6.704207 8.605422 5.392099 5.544181 25 C 6.396823 1.322826 1.352472 11.742146 4.116342 26 C 3.741541 7.872291 9.663253 4.830548 6.828229 27 C 2.828037 6.526529 8.607486 4.831675 5.610364 28 C 4.875571 8.735149 10.594094 3.509015 7.928367 29 C 4.212726 7.539454 9.636877 3.509858 6.902646 30 C 5.068657 8.590336 10.586168 2.591064 7.965392 31 C 6.463134 9.723961 11.726095 1.162565 9.283275 32 H 3.327852 4.960025 6.081278 10.933324 2.142473 33 H 2.963559 2.729713 4.163202 9.454133 2.159293 34 H 4.058854 3.300632 3.916767 11.109306 2.193480 35 H 2.788121 5.285240 7.158646 9.303913 2.827149 36 H 4.057267 5.498997 6.957692 11.052909 2.764283 37 H 3.253070 6.381035 7.968074 10.129822 3.498754 38 H 3.782607 1.922947 4.052167 9.714909 1.932041 39 H 5.264602 3.544455 4.943674 11.507191 2.708018 40 H 7.579329 6.049204 5.749354 15.054186 4.727129 41 H 7.569096 5.295114 5.825789 13.971488 4.711786 42 H 6.403043 3.226026 2.152160 12.889674 4.002479 43 H 3.357720 7.319619 8.675941 7.741088 5.824841 44 H 7.100268 2.102367 2.149252 11.905205 4.950400 45 H 4.105071 8.272031 9.904650 5.631900 7.116549 46 H 2.446780 5.796933 7.957699 5.651584 4.833269 47 H 5.842282 9.678003 11.460604 3.491130 8.905632 48 H 4.842187 7.688923 9.846723 3.492782 7.233084 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818040 4.486173 17 C 3.568261 3.636860 1.396242 3.626175 4.914315 18 C 3.671853 4.444992 5.903708 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836794 5.823827 20 C 4.742190 4.801621 2.440974 4.680277 6.167009 21 C 4.894824 2.531137 3.606641 6.109611 5.429634 22 C 3.911152 4.572702 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176064 6.524921 24 C 4.937105 5.568925 7.040526 5.325683 3.581817 25 C 5.633712 3.474503 4.212381 6.559422 6.142382 26 C 6.166603 6.699151 8.332878 6.603238 4.727327 27 C 5.217127 5.830196 7.057438 5.365856 4.119316 28 C 7.357798 7.829676 9.436960 7.676775 5.974430 29 C 6.579117 7.097682 8.327161 6.637399 5.504343 30 C 7.539898 8.008565 9.439472 7.696280 6.304057 31 C 8.914087 9.331458 10.738669 9.001610 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107715 33 H 2.798853 1.093089 3.463272 4.147570 2.578108 34 H 2.761835 1.089980 2.830704 4.230452 3.120611 35 H 2.164542 4.181930 3.539028 1.090978 2.742199 36 H 2.170719 4.235409 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758318 3.870535 2.129939 3.639792 4.941120 40 H 5.146288 5.084519 3.426270 5.612966 6.464294 41 H 5.626457 5.709689 3.426319 5.387835 7.025085 42 H 5.084482 2.870895 3.915529 6.385461 5.613513 43 H 4.945540 5.449202 7.188813 5.796477 3.496614 44 H 6.481074 4.457462 5.009884 7.274360 6.979282 45 H 6.353313 6.867854 8.598603 6.913316 4.857715 46 H 4.563709 5.238375 6.214076 4.601213 3.711200 47 H 8.297505 8.728325 10.419849 8.653563 6.871320 48 H 7.042615 7.535603 8.578716 6.964285 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638465 6.812395 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738755 4.286962 6.822395 4.495993 4.968143 22 C 6.654567 7.289048 1.372883 8.007196 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913194 7.792710 1.469596 9.263349 9.160903 25 C 4.872961 4.317710 7.249488 5.538845 5.043197 26 C 9.123303 9.148827 2.509596 10.488301 10.514154 27 C 8.115602 7.575794 2.480454 9.415111 8.945827 28 C 10.319261 10.143259 3.778283 11.676399 11.521165 29 C 9.436338 8.743966 3.759877 10.718595 10.103324 30 C 10.464989 9.967250 4.270427 11.786441 11.340180 31 C 11.810369 11.184776 5.698906 13.117175 12.547709 32 H 2.737015 3.852673 4.305994 3.966693 4.819044 33 H 4.135343 4.487780 3.623225 5.466240 5.743388 34 H 2.891723 4.125678 4.780404 4.168582 5.119715 35 H 4.551923 3.838211 4.086938 5.570419 4.988457 36 H 3.353739 2.998931 5.341284 4.134712 3.840105 37 H 4.532376 4.627627 4.294386 5.493420 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603569 3.866747 2.148513 40 H 2.152476 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668790 4.780924 7.095502 4.354103 5.341670 43 H 7.573031 8.328269 2.219346 8.915065 9.581337 44 H 5.759223 4.866041 7.954526 6.319969 5.496429 45 H 9.244683 9.539163 2.743429 10.612917 10.879281 46 H 7.354771 6.618011 2.667357 8.608595 7.975692 47 H 11.249574 11.172440 4.654133 12.615851 12.549387 48 H 9.777730 8.828065 4.627650 11.004652 10.153458 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037192 8.844632 0.000000 24 C 7.818890 2.537353 9.797081 0.000000 25 C 2.088739 7.657309 5.589385 7.946459 0.000000 26 C 8.862965 3.025482 11.097319 1.402697 9.064241 27 C 7.984702 3.773954 9.757046 1.402233 7.758666 28 C 9.902647 4.408293 12.201455 2.424119 9.891041 29 C 9.122064 4.955586 10.990917 2.424830 8.704971 30 C 10.024513 5.215434 12.158397 2.801036 9.731464 31 C 11.252017 6.620271 13.428515 4.229534 10.809448 32 H 4.930822 4.211480 4.838608 5.685552 6.023369 33 H 3.202865 3.816507 6.126076 4.650525 3.870171 34 H 2.644789 4.594471 5.109626 6.045825 4.134127 35 H 6.391989 4.863347 5.725932 4.887790 6.513147 36 H 6.129249 5.779496 4.314439 6.389362 6.559635 37 H 6.991318 4.636316 5.930452 5.351446 7.578924 38 H 3.677034 5.657194 5.118488 5.617439 3.140620 39 H 4.676559 7.271156 3.372597 7.414517 4.264837 40 H 5.005807 8.508711 2.162030 9.979220 6.286143 41 H 5.754873 9.427747 2.144408 9.833101 5.510594 42 H 1.081211 6.934989 5.133599 8.207333 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462057 44 H 3.134424 8.477093 6.176305 8.510976 1.081432 45 H 9.013472 2.728764 11.340497 2.164408 9.441426 46 H 7.380020 4.038002 8.852411 2.146097 7.047828 47 H 10.755506 5.068601 13.191473 3.407417 10.804155 48 H 9.450323 5.897567 11.144753 3.408387 8.807498 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137919 8.072446 7.516550 8.388426 33 H 5.725529 4.966995 6.829000 6.204692 7.040126 34 H 7.068905 6.511094 8.290284 7.818767 8.626472 35 H 6.226416 4.672826 7.165446 5.859219 7.012550 36 H 7.684401 6.353348 8.742038 7.592875 8.706705 37 H 6.512749 5.538046 7.608102 6.788532 7.732862 38 H 6.938079 5.278515 7.794418 6.355116 7.544675 39 H 8.800230 7.018364 9.686721 8.094067 9.376967 40 H 11.145383 10.239276 12.382393 11.570184 12.582163 41 H 11.211811 9.487214 12.145806 10.566709 11.856789 42 H 9.183108 8.533715 10.303115 9.726970 10.555379 43 H 2.918084 4.319906 4.253430 5.319743 5.296387 44 H 9.627911 8.173473 10.343189 8.998753 10.058172 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357905 3.258343 0.000000 34 H 9.988504 2.601622 1.779664 0.000000 35 H 8.253810 3.058795 4.256968 4.739253 0.000000 36 H 9.985143 2.498108 4.714015 4.523972 1.776346 37 H 9.041022 2.475313 4.855035 4.871368 1.774353 38 H 8.712698 4.031751 2.592358 3.460473 3.481580 39 H 10.525759 4.311678 4.524648 4.584619 3.532021 40 H 13.939637 4.492692 6.144238 4.648627 6.441867 41 H 13.001243 5.798418 6.596812 6.120344 5.549353 42 H 11.829112 4.890916 3.587058 2.544328 6.824863 43 H 6.630529 5.144577 4.654973 5.374497 5.920464 44 H 11.039508 6.955052 4.764170 5.186305 7.108646 45 H 4.580028 6.837089 5.912232 7.075705 6.696513 46 H 4.596277 5.570195 4.496229 6.015859 3.807046 47 H 2.674027 8.950326 7.709059 9.123510 8.187710 48 H 2.674470 8.045957 6.706680 8.351605 6.071861 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980848 4.814775 0.000000 39 H 3.154012 4.697137 2.411793 0.000000 40 H 4.939449 6.139850 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393120 7.164716 4.507245 5.345635 4.643428 43 H 6.815852 5.598360 6.650632 8.331589 9.348627 44 H 7.243033 8.325244 3.664403 4.647504 7.102010 45 H 7.999385 6.733017 7.454302 9.302718 11.181031 46 H 5.516841 4.916999 4.383097 6.004435 9.485085 47 H 9.730292 8.526089 8.819275 10.742554 13.283895 48 H 7.835128 7.195730 6.452899 8.072270 11.914036 41 42 43 44 45 41 H 0.000000 42 H 6.217965 0.000000 43 H 10.472931 7.598095 0.000000 44 H 5.773457 4.165658 9.284021 0.000000 45 H 11.648915 9.211046 2.254678 10.087579 0.000000 46 H 8.470166 7.992506 4.791076 7.437646 4.296215 47 H 13.195931 11.108687 4.702318 11.263277 2.453246 48 H 10.512141 10.144091 6.341849 8.983169 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497890767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 362 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2541 2086. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002993 -0.000002131 2 9 0.000000395 -0.000002115 -0.000000438 3 9 -0.000000356 0.000001374 0.000000433 4 8 -0.000000293 0.000001327 0.000000594 5 7 -0.000000113 -0.000000863 0.000003039 6 7 0.000000147 -0.000000227 -0.000001494 7 7 -0.000000070 0.000000280 0.000003582 8 7 0.000000020 -0.000001060 0.000005251 9 7 -0.000000442 0.000002167 -0.000000785 10 6 -0.000000039 0.000000037 0.000000230 11 6 0.000000061 -0.000000334 -0.000001469 12 6 0.000000227 -0.000001186 0.000001336 13 6 -0.000000222 0.000000407 0.000000110 14 6 -0.000000123 0.000000960 -0.000002632 15 6 0.000000234 -0.000000990 -0.000001431 16 6 0.000000159 -0.000000684 -0.000000000 17 6 -0.000000249 0.000001874 0.000000798 18 6 0.000000123 -0.000001215 -0.000001650 19 6 0.000000219 -0.000000393 0.000000170 20 6 -0.000000486 0.000002239 0.000000639 21 6 0.000000355 -0.000001740 0.000003827 22 6 0.000000627 -0.000002603 -0.000001820 23 6 -0.000000242 0.000001099 0.000000330 24 6 0.000000247 -0.000000448 -0.000001397 25 6 -0.000000232 0.000000352 0.000004993 26 6 0.000000361 -0.000001301 -0.000001723 27 6 -0.000000216 0.000001107 -0.000001070 28 6 0.000000116 -0.000000666 -0.000001486 29 6 -0.000000331 0.000001768 -0.000000824 30 6 -0.000000148 0.000000920 -0.000001145 31 6 -0.000000251 0.000001608 -0.000000930 32 1 0.000000348 -0.000001227 -0.000001861 33 1 0.000000229 -0.000001364 0.000001381 34 1 0.000000439 -0.000002302 0.000000940 35 1 -0.000000319 0.000001916 -0.000002264 36 1 -0.000000196 0.000001493 -0.000002537 37 1 -0.000000039 0.000000670 -0.000003783 38 1 -0.000000334 0.000001488 0.000001736 39 1 -0.000000573 0.000002760 0.000000836 40 1 0.000000230 -0.000001299 -0.000000203 41 1 -0.000000721 0.000003378 0.000000908 42 1 0.000000474 -0.000002709 0.000003409 43 1 0.000000778 -0.000003586 -0.000002144 44 1 -0.000000386 0.000001170 0.000005826 45 1 0.000000544 -0.000002479 -0.000002125 46 1 -0.000000320 0.000001723 -0.000000760 47 1 0.000000317 -0.000001283 -0.000001798 48 1 -0.000000579 0.000002950 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005826 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000032 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= 2.59D-11 DEPred=-1.04D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.42543019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63852 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 -0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 -0.00001 -0.00001 3.13422 D5 -2.80787 -0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10424 0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.128548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702354 2.570470 2 9 0 -3.564995 -1.114157 1.737635 3 9 0 -6.999103 -1.095559 -1.435130 4 8 0 -0.862145 0.280392 -1.255507 5 7 0 -2.126935 2.034446 0.725059 6 7 0 1.548476 -1.023544 0.234887 7 7 0 -1.823580 2.734425 -0.388063 8 7 0 -3.505481 3.733565 0.729300 9 7 0 8.645241 0.941914 -1.674412 10 6 0 -1.552603 -0.212126 -0.136559 11 6 0 -0.885707 -1.564386 0.263646 12 6 0 -1.427502 0.802198 1.023159 13 6 0 -3.028602 -0.454415 -0.474303 14 6 0 -0.803197 -2.516062 -0.930980 15 6 0 0.477798 -1.384755 0.873813 16 6 0 -3.962325 -0.889764 0.466357 17 6 0 -3.505771 -0.248710 -1.770252 18 6 0 2.649113 -0.969168 1.059427 19 6 0 -5.297606 -1.112372 0.175637 20 6 0 -4.837417 -0.458862 -2.113363 21 6 0 -3.131493 2.640553 1.374619 22 6 0 2.401409 -1.305553 2.367210 23 6 0 -5.712471 -0.887613 -1.128185 24 6 0 3.944248 -0.567406 0.492924 25 6 0 -2.680121 3.741448 -0.342100 26 6 0 5.121816 -0.587555 1.254821 27 6 0 4.012578 -0.150988 -0.844306 28 6 0 6.331141 -0.200224 0.703329 29 6 0 5.217083 0.237991 -1.407346 30 6 0 6.385640 0.216289 -0.634563 31 6 0 7.631326 0.616245 -1.208069 32 1 0 -1.529129 -2.009810 1.028759 33 1 0 -0.369358 1.031719 1.173146 34 1 0 -1.842800 0.403448 1.948676 35 1 0 -0.146166 -2.103369 -1.697939 36 1 0 -1.793766 -2.677196 -1.363962 37 1 0 -0.405035 -3.482886 -0.612468 38 1 0 -1.058663 1.234908 -1.317618 39 1 0 -2.798059 0.078620 -2.523537 40 1 0 -5.985818 -1.448903 0.941745 41 1 0 -5.195629 -0.296173 -3.123569 42 1 0 -3.545582 2.261323 2.298594 43 1 0 3.084233 -1.338187 3.204186 44 1 0 -2.700277 4.504334 -1.108320 45 1 0 5.100828 -0.914121 2.289246 46 1 0 3.102701 -0.136368 -1.433663 47 1 0 7.236272 -0.220392 1.300793 48 1 0 5.259423 0.559980 -2.442449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600775 4.267208 6.291880 0.000000 5 N 5.063962 3.606525 6.180725 2.932413 0.000000 6 N 2.560063 5.330483 8.709491 3.119714 4.806269 7 N 5.921083 4.728921 6.523125 2.774725 1.349458 8 N 7.144571 4.951837 6.341182 4.780282 2.188015 9 N 9.346241 12.843650 15.778277 9.539574 11.090125 10 C 3.853435 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661524 2.958339 6.378667 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906183 14 C 3.915797 4.088320 6.376616 2.815838 5.020146 15 C 1.747397 4.142896 7.830638 3.016980 4.300895 16 C 5.223973 1.350692 3.588875 3.734327 3.462165 17 C 6.250055 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252689 9.966285 4.387397 5.651914 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945909 3.797045 6.067258 4.199746 1.341055 22 C 1.710911 6.002581 10.142559 5.127386 5.861583 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631315 11.124444 5.184321 6.609296 25 C 7.062654 5.355856 6.576089 4.014755 2.087749 26 C 4.699992 8.716141 12.426205 6.546974 7.726574 27 C 4.971359 8.063109 11.067899 4.911018 6.703182 28 C 6.074219 9.991925 13.530337 7.470702 8.748330 29 C 6.288585 9.425715 12.288788 6.081272 7.855508 30 C 6.761531 10.315645 13.472683 7.274617 8.810119 31 C 8.186045 11.705942 14.731982 8.500241 10.048480 32 H 2.768400 2.334405 6.068543 3.302691 4.099465 33 H 3.267990 3.890440 7.435181 2.589534 2.072515 34 H 3.397293 2.305129 6.347017 3.353151 2.058671 35 H 4.379788 4.946727 6.931630 2.527981 5.188052 36 H 4.785270 3.898749 5.440788 3.102742 5.164744 37 H 3.825517 4.595564 7.061008 3.845089 5.932527 38 H 5.197555 4.597214 6.382297 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323010 3.850849 40 H 6.934186 2.570191 2.607898 5.836987 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446155 42 H 5.850923 3.421829 6.093944 4.874071 2.130738 43 H 2.446363 6.812723 11.102062 6.171107 6.684085 44 H 7.997386 6.357251 7.067213 4.608913 3.128953 45 H 4.430973 8.685665 12.661446 7.039118 7.961237 46 H 4.901270 7.447911 10.147240 3.990668 6.059836 47 H 6.773856 10.846982 14.522296 8.507045 9.648079 48 H 7.112380 9.906875 12.410759 6.241842 8.171013 6 7 8 9 10 6 N 0.000000 7 N 5.087353 0.000000 8 N 6.958233 2.252903 0.000000 9 N 7.607399 10.698786 12.696897 0.000000 10 C 3.226928 2.969654 4.486860 10.377515 0.000000 11 C 2.493709 4.447933 5.928603 10.043734 1.559976 12 C 3.579268 2.425268 3.605171 10.428642 1.545785 13 C 4.666529 3.410017 4.383521 11.818147 1.533410 14 C 3.019474 5.376202 7.008331 10.088770 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294067 4.653281 12.918539 2.574774 17 C 5.492392 3.693143 4.701731 12.209581 2.546597 18 C 1.376308 5.984715 7.752657 6.861462 4.433724 19 C 6.846914 5.213872 5.196283 14.214280 3.864318 20 C 6.827355 4.717728 5.237484 13.562335 3.841697 21 C 6.052000 2.196928 1.323246 12.283054 3.593650 22 C 2.313833 6.462467 7.935163 7.769894 4.806106 23 C 7.389032 5.365670 5.447600 14.484110 4.329446 24 C 2.452421 6.704183 8.605387 5.392098 5.544173 25 C 6.396803 1.322826 1.352472 11.742072 4.116344 26 C 3.741539 7.872303 9.663256 4.830548 6.828233 27 C 2.828040 6.526447 8.607392 4.831674 5.610337 28 C 4.875570 8.735147 10.594079 3.509015 7.928366 29 C 4.212728 7.539368 9.636774 3.509857 6.902620 30 C 5.068657 8.590289 10.586105 2.591064 7.965378 31 C 6.463134 9.723907 11.726021 1.162565 9.283259 32 H 3.327853 4.960025 6.081283 10.933326 2.142472 33 H 2.963533 2.729714 4.163200 9.454081 2.159293 34 H 4.058834 3.300632 3.916767 11.109262 2.193479 35 H 2.788127 5.285239 7.158652 9.303931 2.827150 36 H 4.057273 5.498992 6.957699 11.052927 2.764281 37 H 3.253087 6.381033 7.968078 10.129860 3.498754 38 H 3.782599 1.922946 4.052170 9.714880 1.932041 39 H 5.264602 3.544455 4.943685 11.507189 2.708017 40 H 7.579325 6.049202 5.749364 15.054175 4.727130 41 H 7.569098 5.295114 5.825804 13.971492 4.711786 42 H 6.403020 3.226026 2.152159 12.889600 4.002485 43 H 3.357720 7.319635 8.675947 7.741085 5.824847 44 H 7.100250 2.102367 2.149253 11.905129 4.950401 45 H 4.105066 8.272079 9.904694 5.631901 7.116563 46 H 2.446785 5.796808 7.957566 5.651584 4.833226 47 H 5.842280 9.678022 11.460613 3.491130 8.905638 48 H 4.842190 7.688800 9.846582 3.492781 7.233047 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904348 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444979 5.903705 4.274698 2.218506 19 C 4.435866 4.400179 2.450246 4.836802 5.823825 20 C 4.742190 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606650 6.109616 5.429631 22 C 3.911152 4.572707 6.187378 4.755301 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937105 5.568902 7.040520 5.325692 3.581817 25 C 5.633713 3.474503 4.212385 6.559424 6.142382 26 C 6.166601 6.699154 8.332881 6.603230 4.727325 27 C 5.217130 5.830134 7.057420 5.365890 4.119318 28 C 7.357796 7.829667 9.436960 7.676774 5.974429 29 C 6.579121 7.097619 8.327143 6.637432 5.504344 30 C 7.539899 8.008528 9.439463 7.696297 6.304057 31 C 8.914088 9.331417 10.738659 9.001629 7.714350 32 H 1.094437 2.813850 2.631894 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578104 34 H 2.761834 1.089980 2.830704 4.230452 3.120605 35 H 2.164542 4.181929 3.539036 1.090978 2.742197 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718562 38 H 3.219683 2.408842 2.728672 3.779487 3.745092 39 H 3.758317 3.870536 2.129938 3.639791 4.941122 40 H 5.146289 5.084519 3.426270 5.612974 6.464292 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084486 2.870896 3.915541 6.385470 5.613508 43 H 4.945540 5.449209 7.188816 5.796473 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979283 45 H 6.353307 6.867883 8.598613 6.913290 4.857710 46 H 4.563715 5.238285 6.214049 4.601269 3.711203 47 H 8.297502 8.728331 10.419854 8.653553 6.871319 48 H 7.042621 7.535521 8.578691 6.964333 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638459 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738764 4.286973 6.822377 4.496003 4.968155 22 C 6.654565 7.289053 1.372883 8.007193 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913186 7.792709 1.469597 9.263343 9.160904 25 C 4.872964 4.317717 7.249476 5.538849 5.043204 26 C 9.123302 9.148833 2.509596 10.488300 10.514160 27 C 8.115584 7.575784 2.480455 9.415098 8.945821 28 C 10.319257 10.143264 3.778282 11.676396 11.521170 29 C 9.436320 8.743956 3.759877 10.718582 10.103318 30 C 10.464977 9.967247 4.270427 11.786432 11.340180 31 C 11.810357 11.184773 5.698906 13.117166 12.547708 32 H 2.737013 3.852669 4.305993 3.966690 4.819040 33 H 4.135343 4.487781 3.623210 5.466239 5.743390 34 H 2.891722 4.125677 4.780388 4.168581 5.119715 35 H 4.551933 3.838221 4.086938 5.570431 4.988469 36 H 3.353748 2.998930 5.341286 4.134723 3.840108 37 H 4.532379 4.627626 4.294395 5.493423 5.571663 38 H 4.015975 2.897299 4.925027 5.070322 4.216758 39 H 3.351529 1.084177 6.603572 3.866747 2.148514 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668803 4.780937 7.095481 4.354119 5.341686 43 H 7.573029 8.328274 2.219346 8.915061 9.581340 44 H 5.759225 4.866046 7.954516 6.319972 5.496434 45 H 9.244688 9.539174 2.743427 10.612920 10.879290 46 H 7.354745 6.617992 2.667358 8.608576 7.975680 47 H 11.249574 11.172449 4.654133 12.615851 12.549395 48 H 9.777706 8.828049 4.627650 11.004635 10.153448 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037204 8.844632 0.000000 24 C 7.818855 2.537353 9.797079 0.000000 25 C 2.088739 7.657318 5.589390 7.946430 0.000000 26 C 8.862965 3.025483 11.097321 1.402697 9.064251 27 C 7.984615 3.773952 9.757038 1.402233 7.758575 28 C 9.902630 4.408293 12.201457 2.424119 9.891033 29 C 9.121971 4.955584 10.990909 2.424829 8.704872 30 C 10.024454 5.215433 12.158394 2.801035 9.731407 31 C 11.251950 6.620269 13.428511 4.229534 10.809382 32 H 4.930827 4.211479 4.838604 5.685552 6.023371 33 H 3.202862 3.816514 6.126076 4.650495 3.870171 34 H 2.644789 4.594471 5.109625 6.045800 4.134127 35 H 6.391994 4.863341 5.725945 4.887796 6.513150 36 H 6.129257 5.779493 4.314447 6.389369 6.559635 37 H 6.991322 4.636311 5.930455 5.351465 7.578926 38 H 3.677037 5.657207 5.118487 5.617430 3.140621 39 H 4.676569 7.271163 3.372597 7.414519 4.264843 40 H 5.005817 8.508706 2.162030 9.979213 6.286147 41 H 5.754886 9.427751 2.144408 9.833104 5.510602 42 H 1.081211 6.934985 5.133616 8.207296 3.148501 43 H 7.603481 1.080668 9.816031 2.946977 8.462069 44 H 3.134424 8.477104 6.176309 8.510949 1.081432 45 H 9.013509 2.728765 11.340502 2.164407 9.441476 46 H 7.379899 4.037999 8.852398 2.146097 7.047694 47 H 10.755511 5.068601 13.191477 3.407417 10.804172 48 H 9.450199 5.897565 11.144742 3.408387 8.807358 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137924 8.072444 7.516555 8.388428 33 H 5.725532 4.966918 6.828990 6.204617 7.040081 34 H 7.068904 6.511037 8.290273 7.818709 8.626434 35 H 6.226405 4.672861 7.165442 5.859253 7.012565 36 H 7.684393 6.353377 8.742036 7.592904 8.706719 37 H 6.512741 5.538104 7.608105 6.788591 7.732894 38 H 6.938093 5.278467 7.794423 6.355067 7.544653 39 H 8.800239 7.018355 9.686729 8.094059 9.376966 40 H 11.145380 10.239262 12.382388 11.570170 12.582153 41 H 11.211819 9.487212 12.145813 10.566708 11.856793 42 H 9.183102 8.533631 10.303094 9.726879 10.555318 43 H 2.918085 4.319902 4.253429 5.319738 5.296384 44 H 9.627924 8.173381 10.343184 8.998650 10.058114 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357856 3.258345 0.000000 34 H 9.988463 2.601624 1.779663 0.000000 35 H 8.253827 3.058795 4.256962 4.739252 0.000000 36 H 9.985160 2.498109 4.714011 4.523974 1.776346 37 H 9.041058 2.475311 4.855033 4.871367 1.774353 38 H 8.712672 4.031751 2.592360 3.460473 3.481579 39 H 10.525758 4.311674 4.524649 4.584618 3.532029 40 H 13.939626 4.492690 6.144238 4.648625 6.441879 41 H 13.001247 5.798414 6.596813 6.120344 5.549365 42 H 11.829043 4.890924 3.587054 2.544329 6.824870 43 H 6.630525 5.144576 4.654984 5.374499 5.920457 44 H 11.039439 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837082 5.912268 7.075729 6.696484 46 H 4.596278 5.570203 4.496118 6.015779 3.807108 47 H 2.674027 8.950323 7.709066 9.123512 8.187697 48 H 2.674470 8.045964 6.706582 8.351530 6.071911 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980839 4.814774 0.000000 39 H 3.154004 4.697135 2.411792 0.000000 40 H 4.939463 6.139854 6.048506 4.950082 0.000000 41 H 4.509785 6.277783 4.766566 2.499770 4.298833 42 H 6.393133 7.164723 4.507248 5.345646 4.643444 43 H 6.815848 5.598354 6.650648 8.331597 9.348621 44 H 7.243031 8.325244 3.664403 4.647510 7.102013 45 H 7.999361 6.732980 7.454335 9.302732 11.181032 46 H 5.516888 4.917088 4.383014 6.004416 9.485067 47 H 9.730282 8.526078 8.819293 10.742565 13.283894 48 H 7.835171 7.195810 6.452827 8.072254 11.914018 41 42 43 44 45 41 H 0.000000 42 H 6.217982 0.000000 43 H 10.472936 7.598093 0.000000 44 H 5.773463 4.165658 9.284036 0.000000 45 H 11.648925 9.211077 2.254685 10.087634 0.000000 46 H 8.470159 7.992393 4.791071 7.437508 4.296215 47 H 13.195942 11.108686 4.702319 11.263298 2.453247 48 H 10.512137 10.143972 6.341844 8.983021 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502477518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2852 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2424 759. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002867 -0.000001949 2 9 0.000000478 -0.000002146 -0.000000233 3 9 -0.000000247 0.000001401 0.000000434 4 8 -0.000000317 0.000001455 0.000000666 5 7 0.000000153 -0.000000831 0.000002825 6 7 -0.000000053 -0.000000270 -0.000001449 7 7 -0.000000268 0.000000395 0.000003773 8 7 -0.000000102 -0.000000895 0.000005281 9 7 -0.000000331 0.000002173 -0.000000820 10 6 -0.000000074 0.000000133 0.000000223 11 6 0.000000128 -0.000000359 -0.000001539 12 6 0.000000211 -0.000001309 0.000001356 13 6 0.000000003 0.000000408 0.000000414 14 6 -0.000000132 0.000001076 -0.000002560 15 6 0.000000221 -0.000001035 -0.000001696 16 6 0.000000135 -0.000000634 -0.000000247 17 6 -0.000000430 0.000001893 0.000000581 18 6 0.000000430 -0.000001099 -0.000001533 19 6 -0.000000036 -0.000000406 -0.000000070 20 6 -0.000000448 0.000002238 0.000000671 21 6 0.000000253 -0.000001828 0.000003827 22 6 0.000000484 -0.000002720 -0.000001931 23 6 -0.000000223 0.000001038 0.000000508 24 6 0.000000060 -0.000000453 -0.000001516 25 6 0.000000023 0.000000191 0.000004762 26 6 0.000000370 -0.000001263 -0.000001693 27 6 -0.000000114 0.000001065 -0.000001024 28 6 0.000000268 -0.000000468 -0.000001936 29 6 -0.000000034 0.000001730 -0.000000669 30 6 -0.000000016 0.000000941 -0.000001150 31 6 -0.000000782 0.000001463 -0.000000719 32 1 0.000000284 -0.000001270 -0.000001845 33 1 0.000000213 -0.000001389 0.000001349 34 1 0.000000453 -0.000002291 0.000000981 35 1 -0.000000326 0.000001892 -0.000002266 36 1 -0.000000221 0.000001460 -0.000002558 37 1 -0.000000010 0.000000652 -0.000003797 38 1 -0.000000320 0.000001387 0.000001751 39 1 -0.000000596 0.000002780 0.000000807 40 1 0.000000293 -0.000001290 -0.000000200 41 1 -0.000000690 0.000003381 0.000000954 42 1 0.000000443 -0.000002778 0.000003497 43 1 0.000000783 -0.000003585 -0.000002118 44 1 -0.000000426 0.000001195 0.000005868 45 1 0.000000535 -0.000002463 -0.000002055 46 1 -0.000000355 0.000001687 -0.000000768 47 1 0.000000234 -0.000001268 -0.000001785 48 1 -0.000000603 0.000002885 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005868 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000063 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= 1.32D-11 DEPred=-1.13D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.53168439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28740 0.71260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 -0.00000 2.59437 R33 2.77714 0.00000 -0.00000 0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04217 0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 -0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 0.00000 -0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -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 0.000206 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.216781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702334 2.570471 2 9 0 -3.564998 -1.114172 1.737626 3 9 0 -6.999096 -1.095564 -1.435149 4 8 0 -0.862144 0.280412 -1.255496 5 7 0 -2.126950 2.034445 0.725079 6 7 0 1.548480 -1.023541 0.234884 7 7 0 -1.823593 2.734435 -0.388036 8 7 0 -3.505507 3.733554 0.729325 9 7 0 8.645254 0.941870 -1.674428 10 6 0 -1.552605 -0.212117 -0.136554 11 6 0 -0.885704 -1.564378 0.263643 12 6 0 -1.427512 0.802199 1.023172 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803191 -2.516046 -0.930988 15 6 0 0.477801 -1.384746 0.873810 16 6 0 -3.962325 -0.889771 0.466349 17 6 0 -3.505767 -0.248696 -1.770254 18 6 0 2.649116 -0.969160 1.059425 19 6 0 -5.297604 -1.112383 0.175623 20 6 0 -4.837411 -0.458851 -2.113371 21 6 0 -3.131516 2.640539 1.374637 22 6 0 2.401410 -1.305536 2.367210 23 6 0 -5.712466 -0.887615 -1.128198 24 6 0 3.944253 -0.567406 0.492921 25 6 0 -2.680141 3.741451 -0.342070 26 6 0 5.121813 -0.587510 1.254831 27 6 0 4.012593 -0.151043 -0.844326 28 6 0 6.331140 -0.200190 0.703336 29 6 0 5.217100 0.237925 -1.407369 30 6 0 6.385649 0.216267 -0.634574 31 6 0 7.631338 0.616211 -1.208083 32 1 0 -1.529124 -2.009809 1.028754 33 1 0 -0.369369 1.031724 1.173163 34 1 0 -1.842810 0.403440 1.948686 35 1 0 -0.146162 -2.103346 -1.697947 36 1 0 -1.793759 -2.677183 -1.363970 37 1 0 -0.405023 -3.482870 -0.612483 38 1 0 -1.058666 1.234927 -1.317600 39 1 0 -2.798054 0.078642 -2.523533 40 1 0 -5.985817 -1.448924 0.941726 41 1 0 -5.195620 -0.296156 -3.123576 42 1 0 -3.545609 2.261298 2.298607 43 1 0 3.084232 -1.338169 3.204187 44 1 0 -2.700298 4.504344 -1.108284 45 1 0 5.100817 -0.914028 2.289271 46 1 0 3.102723 -0.136456 -1.433694 47 1 0 7.236265 -0.220323 1.300810 48 1 0 5.259448 0.559870 -2.442486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063948 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119717 4.806282 7 N 5.921067 4.728922 6.523125 2.774725 1.349457 8 N 7.144557 4.951834 6.341174 4.780280 2.188015 9 N 9.346242 12.843663 15.778279 9.539584 11.090164 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661511 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088316 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966286 4.387395 5.651923 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945896 3.797042 6.067251 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127378 5.861579 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124445 5.184323 6.609314 25 C 7.062638 5.355856 6.576086 4.014754 2.087749 26 C 4.699993 8.716143 12.426204 6.546967 7.726568 27 C 4.971360 8.063125 11.067903 4.911036 6.703236 28 C 6.074220 9.991930 13.530336 7.470699 8.748334 29 C 6.288586 9.425732 12.288792 6.081290 7.855564 30 C 6.761532 10.315657 13.472684 7.274624 8.810151 31 C 8.186046 11.705954 14.731983 8.500250 10.048516 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267973 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946723 6.931622 2.527982 5.188052 36 H 4.785275 3.898742 5.440783 3.102747 5.164744 37 H 3.825529 4.595562 7.061006 3.845090 5.932526 38 H 5.197542 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323010 3.850847 40 H 6.934188 2.570190 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446153 42 H 5.850912 3.421824 6.093934 4.874068 2.130738 43 H 2.446362 6.812726 11.102063 6.171099 6.684080 44 H 7.997370 6.357250 7.067211 4.608913 3.128953 45 H 4.430974 8.685662 12.661444 7.039103 7.961206 46 H 4.901271 7.447932 10.147247 3.990702 6.059916 47 H 6.773856 10.846983 14.522293 8.507036 9.648069 48 H 7.112381 9.906896 12.410764 6.241869 8.171090 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958248 2.252903 0.000000 9 N 7.607399 10.698825 12.696950 0.000000 10 C 3.226933 2.969654 4.486858 10.377527 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428671 1.545785 13 C 4.666532 3.410018 4.383516 11.818155 1.533410 14 C 3.019468 5.376204 7.008327 10.088756 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653276 12.918548 2.574774 17 C 5.492392 3.693143 4.701724 12.209584 2.546597 18 C 1.376308 5.984720 7.752668 6.861462 4.433727 19 C 6.846917 5.213873 5.196277 14.214286 3.864318 20 C 6.827355 4.717728 5.237475 13.562336 3.841697 21 C 6.052014 2.196928 1.323246 12.283102 3.593648 22 C 2.313833 6.462460 7.935160 7.769895 4.806103 23 C 7.389033 5.365670 5.447592 14.484113 4.329446 24 C 2.452421 6.704199 8.605410 5.392099 5.544178 25 C 6.396816 1.322826 1.352472 11.742121 4.116343 26 C 3.741541 7.872293 9.663251 4.830548 6.828230 27 C 2.828038 6.526504 8.607456 4.831674 5.610356 28 C 4.875571 8.735146 10.594086 3.509015 7.928366 29 C 4.212727 7.539427 9.636845 3.509857 6.902638 30 C 5.068657 8.590320 10.586146 2.591064 7.965388 31 C 6.463134 9.723943 11.726069 1.162565 9.283270 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963549 2.729713 4.163201 9.454115 2.159293 34 H 4.058846 3.300632 3.916767 11.109291 2.193480 35 H 2.788123 5.285240 7.158649 9.303918 2.827150 36 H 4.057269 5.498995 6.957695 11.052915 2.764282 37 H 3.253076 6.381034 7.968076 10.129835 3.498754 38 H 3.782604 1.922947 4.052169 9.714899 1.932041 39 H 5.264602 3.544455 4.943678 11.507191 2.708017 40 H 7.579328 6.049204 5.749358 15.054182 4.727129 41 H 7.569097 5.295114 5.825795 13.971490 4.711786 42 H 6.403035 3.226026 2.152159 12.889648 4.002481 43 H 3.357720 7.319625 8.675943 7.741087 5.824843 44 H 7.100262 2.102367 2.149253 11.905179 4.950400 45 H 4.105070 8.272044 9.904659 5.631900 7.116553 46 H 2.446782 5.796896 7.957659 5.651584 4.833256 47 H 5.842281 9.678007 11.460602 3.491130 8.905633 48 H 4.842188 7.688885 9.846679 3.492781 7.233073 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636861 1.396242 3.626177 4.914315 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572704 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568917 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166603 6.699150 8.332879 6.603237 4.727326 27 C 5.217128 5.830177 7.057433 5.365867 4.119317 28 C 7.357797 7.829672 9.436960 7.676776 5.974430 29 C 6.579119 7.097662 8.327156 6.637409 5.504344 30 C 7.539898 8.008553 9.439470 7.696286 6.304057 31 C 8.914087 9.331444 10.738666 9.001616 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353311 6.867861 8.598606 6.913309 4.857714 46 H 4.563711 5.238348 6.214068 4.601230 3.711201 47 H 8.297504 8.728325 10.419851 8.653561 6.871320 48 H 7.042617 7.535578 8.578709 6.964300 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286966 6.822388 4.495997 4.968148 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792710 1.469597 9.263347 9.160904 25 C 4.872962 4.317713 7.249484 5.538847 5.043199 26 C 9.123302 9.148829 2.509596 10.488300 10.514156 27 C 8.115597 7.575791 2.480455 9.415107 8.945825 28 C 10.319259 10.143261 3.778282 11.676398 11.521166 29 C 9.436332 8.743964 3.759877 10.718591 10.103323 30 C 10.464985 9.967250 4.270427 11.786438 11.340181 31 C 11.810365 11.184775 5.698906 13.117172 12.547709 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551927 3.838215 4.086938 5.570424 4.988462 36 H 3.353742 2.998931 5.341285 4.134716 3.840106 37 H 4.532377 4.627627 4.294389 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668796 4.780929 7.095494 4.354110 5.341677 43 H 7.573030 8.328271 2.219346 8.915064 9.581339 44 H 5.759224 4.866043 7.954522 6.319971 5.496431 45 H 9.244684 9.539166 2.743428 10.612917 10.879284 46 H 7.354763 6.618006 2.667358 8.608590 7.975689 47 H 11.249573 11.172443 4.654133 12.615850 12.549389 48 H 9.777723 8.828061 4.627650 11.004647 10.153456 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818877 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589387 7.946449 0.000000 26 C 8.862962 3.025482 11.097320 1.402697 9.064242 27 C 7.984674 3.773954 9.757044 1.402233 7.758638 28 C 9.902638 4.408293 12.201456 2.424119 9.891036 29 C 9.122034 4.955586 10.990915 2.424830 8.704940 30 C 10.024492 5.215434 12.158397 2.801036 9.731445 31 C 11.251994 6.620270 13.428514 4.229534 10.809426 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202863 3.816510 6.126076 4.650514 3.870171 34 H 2.644789 4.594471 5.109626 6.045816 4.134127 35 H 6.391991 4.863345 5.725937 4.887792 6.513148 36 H 6.129252 5.779495 4.314442 6.389365 6.559636 37 H 6.991320 4.636315 5.930453 5.351453 7.578925 38 H 3.677036 5.657199 5.118488 5.617436 3.140621 39 H 4.676563 7.271158 3.372597 7.414518 4.264839 40 H 5.005811 8.508709 2.162030 9.979218 6.286145 41 H 5.754878 9.427748 2.144408 9.833102 5.510597 42 H 1.081211 6.934987 5.133606 8.207320 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462061 44 H 3.134424 8.477097 6.176307 8.510967 1.081432 45 H 9.013480 2.728764 11.340498 2.164408 9.441438 46 H 7.379983 4.038001 8.852408 2.146097 7.047788 47 H 10.755504 5.068601 13.191474 3.407417 10.804157 48 H 9.450284 5.897567 11.144750 3.408387 8.807455 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072445 7.516551 8.388427 33 H 5.725528 4.966970 6.828995 6.204668 7.040110 34 H 7.068903 6.511076 8.290279 7.818749 8.626459 35 H 6.226413 4.672837 7.165445 5.859230 7.012555 36 H 7.684399 6.353357 8.742038 7.592884 8.706709 37 H 6.512748 5.538064 7.608105 6.788551 7.732873 38 H 6.938083 5.278500 7.794419 6.355101 7.544668 39 H 8.800233 7.018362 9.686724 8.094066 9.376967 40 H 11.145381 10.239272 12.382391 11.570180 12.582160 41 H 11.211814 9.487214 12.145808 10.566710 11.856791 42 H 9.183103 8.533688 10.303105 9.726940 10.555357 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627913 8.173445 10.343185 8.998721 10.058152 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357888 3.258344 0.000000 34 H 9.988490 2.601623 1.779663 0.000000 35 H 8.253815 3.058795 4.256966 4.739253 0.000000 36 H 9.985149 2.498109 4.714013 4.523973 1.776346 37 H 9.041034 2.475312 4.855035 4.871368 1.774353 38 H 8.712690 4.031751 2.592359 3.460473 3.481579 39 H 10.525759 4.311677 4.524648 4.584619 3.532025 40 H 13.939633 4.492692 6.144238 4.648626 6.441872 41 H 13.001245 5.798417 6.596812 6.120344 5.549358 42 H 11.829088 4.890919 3.587056 2.544328 6.824866 43 H 6.630528 5.144576 4.654977 5.374498 5.920461 44 H 11.039485 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837087 5.912240 7.075710 6.696505 46 H 4.596277 5.570197 4.496195 6.015835 3.807064 47 H 2.674027 8.950325 7.709058 9.123509 8.187707 48 H 2.674469 8.045959 6.706649 8.351582 6.071876 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154009 4.697136 2.411792 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345639 4.643435 43 H 6.815850 5.598358 6.650638 8.331592 9.348625 44 H 7.243032 8.325244 3.664403 4.647506 7.102012 45 H 7.999379 6.733008 7.454311 9.302723 11.181031 46 H 5.516855 4.917027 4.383072 6.004430 9.485080 47 H 9.730290 8.526088 8.819280 10.742557 13.283894 48 H 7.835141 7.195755 6.452877 8.072266 11.914031 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472933 7.598094 0.000000 44 H 5.773459 4.165658 9.284027 0.000000 45 H 11.648918 9.211051 2.254680 10.087593 0.000000 46 H 8.470165 7.992471 4.791074 7.437605 4.296215 47 H 13.195935 11.108683 4.702318 11.263280 2.453246 48 H 10.512141 10.144054 6.341848 8.983124 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499034886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2416 903. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2311 1073. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002952 -0.000002020 2 9 0.000000411 -0.000002111 -0.000000442 3 9 -0.000000310 0.000001387 0.000000439 4 8 -0.000000277 0.000001391 0.000000599 5 7 0.000000177 -0.000001006 0.000002876 6 7 0.000000118 -0.000000241 -0.000001377 7 7 -0.000000201 0.000000345 0.000003664 8 7 0.000000100 -0.000000920 0.000005052 9 7 -0.000000382 0.000002183 -0.000000801 10 6 -0.000000016 0.000000094 0.000000191 11 6 0.000000139 -0.000000359 -0.000001461 12 6 0.000000189 -0.000001196 0.000001344 13 6 -0.000000128 0.000000421 0.000000247 14 6 -0.000000127 0.000001008 -0.000002594 15 6 0.000000264 -0.000001002 -0.000001597 16 6 0.000000198 -0.000000706 0.000000130 17 6 -0.000000402 0.000001885 0.000000592 18 6 0.000000264 -0.000001155 -0.000001624 19 6 0.000000096 -0.000000400 0.000000076 20 6 -0.000000435 0.000002243 0.000000658 21 6 0.000000239 -0.000001653 0.000003784 22 6 0.000000619 -0.000002625 -0.000001993 23 6 -0.000000236 0.000001092 0.000000322 24 6 0.000000135 -0.000000470 -0.000001417 25 6 -0.000000287 0.000000314 0.000005074 26 6 0.000000287 -0.000001297 -0.000001760 27 6 -0.000000206 0.000001066 -0.000000960 28 6 0.000000141 -0.000000658 -0.000001496 29 6 -0.000000395 0.000001760 -0.000000847 30 6 -0.000000141 0.000000907 -0.000001087 31 6 -0.000000256 0.000001612 -0.000000950 32 1 0.000000284 -0.000001247 -0.000001848 33 1 0.000000246 -0.000001385 0.000001360 34 1 0.000000425 -0.000002325 0.000000989 35 1 -0.000000312 0.000001917 -0.000002273 36 1 -0.000000232 0.000001476 -0.000002557 37 1 -0.000000026 0.000000663 -0.000003785 38 1 -0.000000345 0.000001431 0.000001767 39 1 -0.000000579 0.000002765 0.000000826 40 1 0.000000247 -0.000001296 -0.000000189 41 1 -0.000000700 0.000003373 0.000000952 42 1 0.000000432 -0.000002787 0.000003539 43 1 0.000000769 -0.000003586 -0.000002133 44 1 -0.000000390 0.000001127 0.000005878 45 1 0.000000554 -0.000002481 -0.000002122 46 1 -0.000000311 0.000001725 -0.000000757 47 1 0.000000314 -0.000001282 -0.000001806 48 1 -0.000000568 0.000002954 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005878 RMS 0.000001598 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 0.000000023 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -1.82D-11 DEPred=-3.22D-11 R= 5.65D-01 Trust test= 5.65D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-8.49010761D-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: 0.73262 0.26738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 0.00000 2.49978 R13 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-0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 -0.00000 0.00000 -0.00000 3.13810 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 0.00000 0.00000 0.01068 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 -0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.113963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702337 2.570471 2 9 0 -3.564997 -1.114169 1.737628 3 9 0 -6.999097 -1.095564 -1.435146 4 8 0 -0.862144 0.280407 -1.255498 5 7 0 -2.126947 2.034445 0.725074 6 7 0 1.548479 -1.023542 0.234885 7 7 0 -1.823590 2.734433 -0.388042 8 7 0 -3.505502 3.733556 0.729318 9 7 0 8.645251 0.941879 -1.674425 10 6 0 -1.552604 -0.212119 -0.136555 11 6 0 -0.885705 -1.564380 0.263644 12 6 0 -1.427510 0.802199 1.023170 13 6 0 -3.028601 -0.454412 -0.474304 14 6 0 -0.803192 -2.516049 -0.930986 15 6 0 0.477800 -1.384748 0.873811 16 6 0 -3.962325 -0.889770 0.466351 17 6 0 -3.505768 -0.248700 -1.770253 18 6 0 2.649115 -0.969161 1.059426 19 6 0 -5.297604 -1.112381 0.175625 20 6 0 -4.837412 -0.458854 -2.113369 21 6 0 -3.131512 2.640542 1.374632 22 6 0 2.401410 -1.305539 2.367210 23 6 0 -5.712467 -0.887615 -1.128195 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680136 3.741450 -0.342077 26 6 0 5.121815 -0.587523 1.254828 27 6 0 4.012589 -0.151029 -0.844321 28 6 0 6.331141 -0.200200 0.703333 29 6 0 5.217096 0.237942 -1.407363 30 6 0 6.385647 0.216272 -0.634572 31 6 0 7.631335 0.616219 -1.208080 32 1 0 -1.529125 -2.009809 1.028756 33 1 0 -0.369367 1.031723 1.173160 34 1 0 -1.842808 0.403442 1.948684 35 1 0 -0.146163 -2.103351 -1.697945 36 1 0 -1.793760 -2.677186 -1.363967 37 1 0 -0.405025 -3.482874 -0.612479 38 1 0 -1.058665 1.234923 -1.317603 39 1 0 -2.798055 0.078637 -2.523534 40 1 0 -5.985817 -1.448920 0.941730 41 1 0 -5.195621 -0.296160 -3.123575 42 1 0 -3.545604 2.261304 2.298603 43 1 0 3.084232 -1.338172 3.204187 44 1 0 -2.700293 4.504341 -1.108293 45 1 0 5.100820 -0.914053 2.289264 46 1 0 3.102717 -0.136433 -1.433686 47 1 0 7.236267 -0.220343 1.300805 48 1 0 5.259441 0.559899 -2.442477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063950 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119716 4.806280 7 N 5.921070 4.728923 6.523126 2.774725 1.349457 8 N 7.144560 4.951835 6.341175 4.780280 2.188015 9 N 9.346241 12.843660 15.778278 9.539581 11.090156 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661513 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133426 4.649723 21 C 5.945899 3.797042 6.067252 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127379 5.861580 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124445 5.184322 6.609310 25 C 7.062641 5.355856 6.576087 4.014754 2.087750 26 C 4.699993 8.716143 12.426204 6.546969 7.726571 27 C 4.971360 8.063121 11.067902 4.911031 6.703223 28 C 6.074220 9.991930 13.530336 7.470699 8.748335 29 C 6.288586 9.425728 12.288791 6.081285 7.855551 30 C 6.761531 10.315654 13.472683 7.274622 8.810144 31 C 8.186045 11.705952 14.731982 8.500247 10.048508 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267976 3.890441 7.435181 2.589533 2.072515 34 H 3.397284 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946723 6.931623 2.527982 5.188052 36 H 4.785275 3.898743 5.440783 3.102747 5.164744 37 H 3.825527 4.595562 7.061006 3.845090 5.932526 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570191 2.607899 5.836987 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850915 3.421825 6.093935 4.874068 2.130738 43 H 2.446363 6.812726 11.102063 6.171100 6.684081 44 H 7.997373 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685663 12.661444 7.039106 7.961216 46 H 4.901271 7.447927 10.147245 3.990693 6.059896 47 H 6.773856 10.846984 14.522294 8.507038 9.648073 48 H 7.112381 9.906891 12.410762 6.241862 8.171071 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698816 12.696939 0.000000 10 C 3.226932 2.969654 4.486859 10.377524 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428665 1.545785 13 C 4.666532 3.410018 4.383516 11.818153 1.533410 14 C 3.019469 5.376203 7.008328 10.088759 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918546 2.574774 17 C 5.492392 3.693144 4.701725 12.209583 2.546597 18 C 1.376308 5.984719 7.752666 6.861462 4.433726 19 C 6.846916 5.213873 5.196279 14.214285 3.864318 20 C 6.827355 4.717728 5.237477 13.562335 3.841697 21 C 6.052012 2.196928 1.323246 12.283092 3.593648 22 C 2.313833 6.462461 7.935161 7.769894 4.806104 23 C 7.389033 5.365671 5.447593 14.484112 4.329446 24 C 2.452421 6.704195 8.605405 5.392098 5.544177 25 C 6.396813 1.322826 1.352472 11.742110 4.116343 26 C 3.741540 7.872296 9.663254 4.830548 6.828231 27 C 2.828039 6.526489 8.607441 4.831674 5.610351 28 C 4.875571 8.735147 10.594086 3.509015 7.928366 29 C 4.212727 7.539412 9.636828 3.509857 6.902634 30 C 5.068657 8.590313 10.586138 2.591064 7.965386 31 C 6.463134 9.723934 11.726059 1.162565 9.283267 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963546 2.729713 4.163201 9.454108 2.159293 34 H 4.058844 3.300632 3.916767 11.109285 2.193480 35 H 2.788123 5.285240 7.158649 9.303921 2.827150 36 H 4.057269 5.498995 6.957695 11.052917 2.764282 37 H 3.253078 6.381034 7.968076 10.129840 3.498754 38 H 3.782603 1.922947 4.052168 9.714895 1.932041 39 H 5.264602 3.544455 4.943679 11.507190 2.708017 40 H 7.579327 6.049204 5.749360 15.054180 4.727129 41 H 7.569097 5.295114 5.825796 13.971490 4.711786 42 H 6.403032 3.226026 2.152159 12.889639 4.002482 43 H 3.357720 7.319627 8.675944 7.741086 5.824844 44 H 7.100259 2.102367 2.149252 11.905167 4.950400 45 H 4.105069 8.272054 9.904670 5.631900 7.116556 46 H 2.446783 5.796873 7.957635 5.651584 4.833249 47 H 5.842281 9.678012 11.460607 3.491130 8.905635 48 H 4.842188 7.688864 9.846655 3.492781 7.233066 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568914 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166602 6.699152 8.332880 6.603234 4.727326 27 C 5.217129 5.830167 7.057429 5.365872 4.119317 28 C 7.357797 7.829672 9.436960 7.676775 5.974430 29 C 6.579119 7.097652 8.327152 6.637415 5.504344 30 C 7.539898 8.008547 9.439468 7.696288 6.304057 31 C 8.914087 9.331438 10.738664 9.001619 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613511 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353310 6.867868 8.598608 6.913303 4.857713 46 H 4.563712 5.238332 6.214063 4.601240 3.711202 47 H 8.297504 8.728328 10.419852 8.653558 6.871320 48 H 7.042618 7.535564 8.578704 6.964308 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286967 6.822386 4.495998 4.968149 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792710 1.469597 9.263346 9.160904 25 C 4.872963 4.317714 7.249482 5.538848 5.043201 26 C 9.123302 9.148830 2.509596 10.488300 10.514157 27 C 8.115593 7.575789 2.480454 9.415104 8.945824 28 C 10.319259 10.143261 3.778282 11.676398 11.521167 29 C 9.436329 8.743961 3.759877 10.718589 10.103321 30 C 10.464983 9.967249 4.270427 11.786437 11.340180 31 C 11.810363 11.184774 5.698906 13.117171 12.547708 32 H 2.737014 3.852671 4.305993 3.966692 4.819042 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780397 4.168581 5.119715 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353743 2.998931 5.341285 4.134717 3.840106 37 H 4.532377 4.627627 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668797 4.780930 7.095492 4.354111 5.341678 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759225 4.866044 7.954521 6.319972 5.496432 45 H 9.244685 9.539168 2.743428 10.612918 10.879285 46 H 7.354758 6.618002 2.667358 8.608586 7.975686 47 H 11.249574 11.172444 4.654133 12.615851 12.549390 48 H 9.777719 8.828057 4.627650 11.004644 10.153453 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818873 2.537353 9.797080 0.000000 25 C 2.088739 7.657313 5.589388 7.946445 0.000000 26 C 8.862965 3.025482 11.097320 1.402697 9.064245 27 C 7.984660 3.773953 9.757042 1.402233 7.758622 28 C 9.902639 4.408293 12.201456 2.424119 9.891036 29 C 9.122019 4.955585 10.990913 2.424830 8.704923 30 C 10.024484 5.215433 12.158396 2.801035 9.731436 31 C 11.251985 6.620270 13.428513 4.229534 10.809416 32 H 4.930825 4.211480 4.838606 5.685552 6.023371 33 H 3.202863 3.816511 6.126076 4.650511 3.870171 34 H 2.644789 4.594471 5.109626 6.045813 4.134127 35 H 6.391991 4.863344 5.725938 4.887793 6.513148 36 H 6.129253 5.779494 4.314443 6.389366 6.559636 37 H 6.991320 4.636314 5.930453 5.351455 7.578925 38 H 3.677035 5.657200 5.118488 5.617434 3.140621 39 H 4.676564 7.271159 3.372597 7.414518 4.264840 40 H 5.005812 8.508709 2.162030 9.979217 6.286146 41 H 5.754879 9.427749 2.144408 9.833102 5.510598 42 H 1.081211 6.934987 5.133607 8.207316 3.148502 43 H 7.603480 1.080668 9.816031 2.946977 8.462062 44 H 3.134424 8.477098 6.176308 8.510963 1.081432 45 H 9.013490 2.728764 11.340499 2.164408 9.441449 46 H 7.379962 4.038001 8.852405 2.146097 7.047764 47 H 10.755508 5.068601 13.191475 3.407417 10.804162 48 H 9.450264 5.897566 11.144748 3.408387 8.807431 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725531 4.966958 6.828996 6.204656 7.040104 34 H 7.068905 6.511067 8.290279 7.818740 8.626454 35 H 6.226411 4.672843 7.165444 5.859235 7.012557 36 H 7.684397 6.353362 8.742037 7.592889 8.706711 37 H 6.512745 5.538074 7.608104 6.788561 7.732877 38 H 6.938086 5.278492 7.794420 6.355093 7.544664 39 H 8.800234 7.018360 9.686725 8.094063 9.376966 40 H 11.145381 10.239269 12.382390 11.570178 12.582158 41 H 11.211815 9.487213 12.145809 10.566709 11.856791 42 H 9.183106 8.533675 10.303105 9.726926 10.555350 43 H 2.918085 4.319904 4.253430 5.319740 5.296386 44 H 9.627917 8.173429 10.343186 8.998703 10.058143 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357882 3.258344 0.000000 34 H 9.988485 2.601623 1.779663 0.000000 35 H 8.253818 3.058795 4.256965 4.739253 0.000000 36 H 9.985151 2.498109 4.714013 4.523973 1.776346 37 H 9.041039 2.475312 4.855034 4.871368 1.774353 38 H 8.712685 4.031751 2.592359 3.460473 3.481579 39 H 10.525758 4.311676 4.524648 4.584619 3.532025 40 H 13.939631 4.492691 6.144238 4.648626 6.441873 41 H 13.001245 5.798416 6.596812 6.120344 5.549359 42 H 11.829079 4.890920 3.587056 2.544329 6.824867 43 H 6.630527 5.144577 4.654978 5.374499 5.920461 44 H 11.039474 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837086 5.912249 7.075717 6.696499 46 H 4.596277 5.570199 4.496176 6.015821 3.807075 47 H 2.674027 8.950324 7.709062 9.123512 8.187704 48 H 2.674469 8.045961 6.706633 8.351569 6.071885 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939456 6.139851 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507246 5.345640 4.643436 43 H 6.815850 5.598357 6.650639 8.331593 9.348624 44 H 7.243032 8.325244 3.664403 4.647507 7.102013 45 H 7.999374 6.732999 7.454317 9.302725 11.181031 46 H 5.516863 4.917042 4.383057 6.004426 9.485076 47 H 9.730287 8.526084 8.819283 10.742559 13.283894 48 H 7.835149 7.195768 6.452864 8.072263 11.914027 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598095 0.000000 44 H 5.773460 4.165658 9.284028 0.000000 45 H 11.648920 9.211061 2.254682 10.087604 0.000000 46 H 8.470163 7.992452 4.791073 7.437579 4.296215 47 H 13.195936 11.108687 4.702318 11.263286 2.453246 48 H 10.512139 10.144035 6.341846 8.983097 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500062487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002951 -0.000001964 2 9 0.000000385 -0.000002105 -0.000000514 3 9 -0.000000312 0.000001381 0.000000440 4 8 -0.000000279 0.000001368 0.000000597 5 7 0.000000259 -0.000001102 0.000002890 6 7 0.000000145 -0.000000256 -0.000001325 7 7 -0.000000136 0.000000365 0.000003609 8 7 0.000000238 -0.000000973 0.000004912 9 7 -0.000000327 0.000002190 -0.000000826 10 6 0.000000014 0.000000089 0.000000173 11 6 0.000000152 -0.000000383 -0.000001446 12 6 0.000000188 -0.000001198 0.000001342 13 6 -0.000000131 0.000000433 0.000000224 14 6 -0.000000130 0.000001007 -0.000002596 15 6 0.000000282 -0.000000980 -0.000001657 16 6 0.000000258 -0.000000728 0.000000286 17 6 -0.000000436 0.000001891 0.000000541 18 6 0.000000262 -0.000001132 -0.000001658 19 6 0.000000076 -0.000000410 0.000000075 20 6 -0.000000393 0.000002255 0.000000663 21 6 0.000000107 -0.000001515 0.000003782 22 6 0.000000650 -0.000002613 -0.000002049 23 6 -0.000000264 0.000001099 0.000000282 24 6 0.000000123 -0.000000478 -0.000001379 25 6 -0.000000472 0.000000368 0.000005243 26 6 0.000000255 -0.000001268 -0.000001800 27 6 -0.000000209 0.000001034 -0.000000914 28 6 0.000000118 -0.000000643 -0.000001488 29 6 -0.000000385 0.000001740 -0.000000866 30 6 -0.000000073 0.000000913 -0.000001087 31 6 -0.000000376 0.000001582 -0.000000903 32 1 0.000000278 -0.000001246 -0.000001844 33 1 0.000000257 -0.000001377 0.000001359 34 1 0.000000412 -0.000002329 0.000000999 35 1 -0.000000309 0.000001922 -0.000002276 36 1 -0.000000239 0.000001476 -0.000002557 37 1 -0.000000025 0.000000667 -0.000003785 38 1 -0.000000350 0.000001455 0.000001759 39 1 -0.000000574 0.000002770 0.000000840 40 1 0.000000243 -0.000001304 -0.000000180 41 1 -0.000000702 0.000003374 0.000000961 42 1 0.000000434 -0.000002816 0.000003559 43 1 0.000000760 -0.000003590 -0.000002127 44 1 -0.000000365 0.000001099 0.000005882 45 1 0.000000556 -0.000002449 -0.000002120 46 1 -0.000000300 0.000001702 -0.000000772 47 1 0.000000303 -0.000001256 -0.000001803 48 1 -0.000000561 0.000002924 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005882 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000041 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= 1.32D-11 DEPred=-3.11D-12 R=-4.24D+00 Trust test=-4.24D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.26097684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63852 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.104901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702317 2.570466 2 9 0 -3.564999 -1.114197 1.737614 3 9 0 -6.999090 -1.095565 -1.435169 4 8 0 -0.862145 0.280438 -1.255483 5 7 0 -2.126966 2.034442 0.725107 6 7 0 1.548485 -1.023537 0.234878 7 7 0 -1.823607 2.734447 -0.387997 8 7 0 -3.505536 3.733540 0.729363 9 7 0 8.645272 0.941816 -1.674445 10 6 0 -1.552606 -0.212107 -0.136549 11 6 0 -0.885700 -1.564370 0.263633 12 6 0 -1.427522 0.802196 1.023189 13 6 0 -3.028600 -0.454404 -0.474306 14 6 0 -0.803183 -2.516025 -0.931008 15 6 0 0.477804 -1.384738 0.873803 16 6 0 -3.962324 -0.889782 0.466339 17 6 0 -3.505765 -0.248675 -1.770254 18 6 0 2.649119 -0.969151 1.059421 19 6 0 -5.297602 -1.112396 0.175607 20 6 0 -4.837407 -0.458832 -2.113377 21 6 0 -3.131541 2.640520 1.374665 22 6 0 2.401409 -1.305521 2.367206 23 6 0 -5.712462 -0.887613 -1.128211 24 6 0 3.944258 -0.567406 0.492916 25 6 0 -2.680162 3.741457 -0.342026 26 6 0 5.121803 -0.587426 1.254852 27 6 0 4.012617 -0.151137 -0.844359 28 6 0 6.331133 -0.200120 0.703354 29 6 0 5.217128 0.237816 -1.407405 30 6 0 6.385661 0.216240 -0.634585 31 6 0 7.631353 0.616170 -1.208097 32 1 0 -1.529119 -2.009811 1.028739 33 1 0 -0.369381 1.031725 1.173185 34 1 0 -1.842821 0.403425 1.948697 35 1 0 -0.146158 -2.103313 -1.697963 36 1 0 -1.793751 -2.677164 -1.363990 37 1 0 -0.405009 -3.482850 -0.612513 38 1 0 -1.058670 1.234954 -1.317576 39 1 0 -2.798052 0.078677 -2.523528 40 1 0 -5.985814 -1.448950 0.941705 41 1 0 -5.195615 -0.296126 -3.123581 42 1 0 -3.545637 2.261265 2.298627 43 1 0 3.084230 -1.338158 3.204185 44 1 0 -2.700320 4.504358 -1.108231 45 1 0 5.100793 -0.913863 2.289318 46 1 0 3.102759 -0.136613 -1.433747 47 1 0 7.236245 -0.220188 1.300850 48 1 0 5.259489 0.559687 -2.442545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600754 4.267208 6.291881 0.000000 5 N 5.063929 3.606527 6.180722 2.932411 0.000000 6 N 2.560063 5.330493 8.709493 3.119721 4.806297 7 N 5.921047 4.728925 6.523127 2.774726 1.349457 8 N 7.144539 4.951834 6.341165 4.780277 2.188016 9 N 9.346243 12.843678 15.778284 9.539598 11.090211 10 C 3.853418 2.894128 5.668429 1.404048 2.473726 11 C 2.831030 3.090941 6.362330 2.389893 3.834729 12 C 3.661493 2.958339 6.378667 2.405043 1.447931 13 C 5.010265 2.369735 4.135110 2.417387 2.906181 14 C 3.915813 4.088312 6.376609 2.815842 5.020145 15 C 1.747397 4.142900 7.830639 3.016974 4.300898 16 C 5.223968 1.350692 3.588875 3.734327 3.462165 17 C 6.250048 3.613555 3.610100 2.744754 3.652470 18 C 2.535535 6.252699 9.966288 4.387394 5.651930 19 C 6.530855 2.332763 2.343063 4.864287 4.500830 20 C 7.395900 4.108364 2.353352 4.133426 4.649720 21 C 5.945879 3.797041 6.067243 4.199741 1.341055 22 C 1.710911 6.002584 10.142559 5.127370 5.861571 23 C 7.490145 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631330 11.124448 5.184327 6.609333 25 C 7.062619 5.355857 6.576084 4.014753 2.087750 26 C 4.699993 8.716139 12.426201 6.546954 7.726543 27 C 4.971361 8.063147 11.067913 4.911068 6.703317 28 C 6.074220 9.991930 13.530334 7.470691 8.748324 29 C 6.288587 9.425754 12.288802 6.081320 7.855646 30 C 6.761533 10.315668 13.472688 7.274635 8.810189 31 C 8.186047 11.705967 14.731987 8.500262 10.048560 32 H 2.768403 2.334403 6.068548 3.302691 4.099463 33 H 3.267952 3.890441 7.435181 2.589533 2.072515 34 H 3.397266 2.305131 6.347017 3.353151 2.058671 35 H 4.379803 4.946718 6.931615 2.527982 5.188052 36 H 4.785282 3.898735 5.440779 3.102752 5.164744 37 H 3.825544 4.595558 7.061005 3.845090 5.932526 38 H 5.197527 4.597215 6.382298 0.976513 2.439875 39 H 6.458064 4.490935 4.495786 2.323012 3.850844 40 H 6.934186 2.570191 2.607899 5.836987 5.203042 41 H 8.351358 5.192241 2.596606 4.754069 5.446150 42 H 5.850896 3.421820 6.093921 4.874065 2.130738 43 H 2.446361 6.812725 11.102062 6.171091 6.684072 44 H 7.997350 6.357253 7.067210 4.608912 3.128953 45 H 4.430975 8.685647 12.661437 7.039077 7.961140 46 H 4.901273 7.447966 10.147262 3.990760 6.060045 47 H 6.773856 10.846976 14.522288 8.507019 9.648033 48 H 7.112383 9.906927 12.410778 6.241914 8.171207 6 7 8 9 10 6 N 0.000000 7 N 5.087379 0.000000 8 N 6.958264 2.252902 0.000000 9 N 7.607399 10.698874 12.697014 0.000000 10 C 3.226940 2.969655 4.486856 10.377542 0.000000 11 C 2.493709 4.447935 5.928600 10.043732 1.559976 12 C 3.579295 2.425268 3.605171 10.428706 1.545785 13 C 4.666536 3.410019 4.383510 11.818166 1.533410 14 C 3.019462 5.376205 7.008324 10.088740 2.549673 15 C 1.298094 4.884293 6.487267 8.866451 2.553124 16 C 5.517289 4.294070 4.653272 12.918560 2.574773 17 C 5.492395 3.693143 4.701716 12.209592 2.546597 18 C 1.376308 5.984725 7.752679 6.861463 4.433729 19 C 6.846920 5.213875 5.196272 14.214296 3.864318 20 C 6.827357 4.717728 5.237465 13.562342 3.841697 21 C 6.052031 2.196928 1.323246 12.283159 3.593645 22 C 2.313832 6.462449 7.935154 7.769897 4.806098 23 C 7.389035 5.365672 5.447584 14.484120 4.329446 24 C 2.452421 6.704216 8.605434 5.392099 5.544185 25 C 6.396830 1.322826 1.352472 11.742180 4.116342 26 C 3.741543 7.872263 9.663223 4.830548 6.828221 27 C 2.828035 6.526590 8.607552 4.831675 5.610386 28 C 4.875573 8.735131 10.594075 3.509015 7.928362 29 C 4.212724 7.539516 9.636946 3.509858 6.902666 30 C 5.068657 8.590358 10.586195 2.591064 7.965400 31 C 6.463134 9.723987 11.726127 1.162565 9.283284 32 H 3.327852 4.960026 6.081278 10.933322 2.142473 33 H 2.963568 2.729712 4.163202 9.454156 2.159293 34 H 4.058861 3.300632 3.916767 11.109325 2.193480 35 H 2.788119 5.285241 7.158645 9.303903 2.827149 36 H 4.057265 5.498998 6.957691 11.052900 2.764283 37 H 3.253064 6.381035 7.968073 10.129805 3.498754 38 H 3.782612 1.922947 4.052166 9.714926 1.932041 39 H 5.264605 3.544453 4.943669 11.507199 2.708018 40 H 7.579330 6.049206 5.749355 15.054192 4.727129 41 H 7.569098 5.295113 5.825783 13.971494 4.711786 42 H 6.403051 3.226026 2.152160 12.889706 4.002478 43 H 3.357720 7.319614 8.675937 7.741092 5.824838 44 H 7.100275 2.102367 2.149252 11.905241 4.950400 45 H 4.105076 8.271971 9.904581 5.631899 7.116531 46 H 2.446775 5.797039 7.957807 5.651584 4.833306 47 H 5.842284 9.677964 11.460560 3.491130 8.905621 48 H 4.842183 7.689018 9.846828 3.492782 7.233113 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067790 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818038 4.486173 17 C 3.568261 3.636860 1.396242 3.626176 4.914315 18 C 3.671854 4.444995 5.903709 4.274695 2.218507 19 C 4.435865 4.400179 2.450247 4.836793 5.823827 20 C 4.742191 4.801620 2.440974 4.680277 6.167010 21 C 4.894823 2.531137 3.606639 6.109610 5.429635 22 C 3.911152 4.572698 6.187374 4.755307 2.436552 23 C 5.068813 5.083768 2.796136 5.176064 6.524921 24 C 4.937105 5.568934 7.040529 5.325681 3.581817 25 C 5.633712 3.474503 4.212381 6.559422 6.142382 26 C 6.166606 6.699133 8.332872 6.603252 4.727328 27 C 5.217125 5.830240 7.057454 5.365830 4.119315 28 C 7.357799 7.829665 9.436956 7.676784 5.974431 29 C 6.579115 7.097724 8.327177 6.637374 5.504342 30 C 7.539898 8.008582 9.439479 7.696273 6.304057 31 C 8.914086 9.331477 10.738677 9.001601 7.714350 32 H 1.094437 2.813847 2.631897 2.150312 2.107715 33 H 2.798853 1.093089 3.463272 4.147570 2.578109 34 H 2.761835 1.089980 2.830704 4.230453 3.120612 35 H 2.164542 4.181931 3.539027 1.090978 2.742200 36 H 2.170719 4.235409 2.693891 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779490 3.745087 39 H 3.758319 3.870534 2.129939 3.639794 4.941121 40 H 5.146287 5.084519 3.426270 5.612964 6.464294 41 H 5.626458 5.709687 3.426319 5.387836 7.025086 42 H 5.084481 2.870895 3.915526 6.385460 5.613514 43 H 4.945539 5.449198 7.188811 5.796479 3.496613 44 H 6.481074 4.457462 5.009885 7.274360 6.979282 45 H 6.353319 6.867812 8.598590 6.913347 4.857719 46 H 4.563704 5.238448 6.214103 4.601166 3.711197 47 H 8.297508 8.728300 10.419841 8.653581 6.871322 48 H 7.042611 7.535664 8.578739 6.964247 6.135426 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638465 6.812396 0.000000 19 C 1.384575 2.782637 7.997000 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738755 4.286958 6.822400 4.495991 4.968138 22 C 6.654565 7.289047 1.372883 8.007195 8.555288 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913197 7.792713 1.469596 9.263351 9.160906 25 C 4.872962 4.317708 7.249491 5.538846 5.043195 26 C 9.123297 9.148823 2.509597 10.488296 10.514151 27 C 8.115616 7.575808 2.480454 9.415122 8.945838 28 C 10.319257 10.143257 3.778283 11.676396 11.521163 29 C 9.436352 8.743980 3.759877 10.718607 10.103335 30 C 10.464994 9.967256 4.270428 11.786446 11.340185 31 C 11.810376 11.184783 5.698907 13.117181 12.547714 32 H 2.737015 3.852674 4.305994 3.966693 4.819045 33 H 4.135342 4.487779 3.623229 5.466239 5.743388 34 H 2.891723 4.125677 4.780407 4.168581 5.119714 35 H 4.551921 3.838211 4.086938 5.570417 4.988456 36 H 3.353736 2.998933 5.341284 4.134710 3.840106 37 H 4.532375 4.627628 4.294385 5.493419 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866010 8.649054 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668788 4.780919 7.095507 4.354100 5.341664 43 H 7.573028 8.328268 2.219346 8.915063 9.581336 44 H 5.759225 4.866039 7.954528 6.319971 5.496428 45 H 9.244670 9.539153 2.743430 10.612907 10.879274 46 H 7.354793 6.618034 2.667357 8.608613 7.975710 47 H 11.249565 11.172433 4.654134 12.615844 12.549381 48 H 9.777751 8.828086 4.627650 11.004669 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037189 8.844631 0.000000 24 C 7.818901 2.537353 9.797083 0.000000 25 C 2.088739 7.657303 5.589384 7.946469 0.000000 26 C 8.862939 3.025481 11.097316 1.402697 9.064211 27 C 7.984762 3.773956 9.757056 1.402233 7.758732 28 C 9.902631 4.408293 12.201453 2.424119 9.891021 29 C 9.122125 4.955588 10.990927 2.424830 8.705040 30 C 10.024537 5.215436 12.158402 2.801036 9.731490 31 C 11.252046 6.620272 13.428520 4.229535 10.809479 32 H 4.930822 4.211480 4.838608 5.685551 6.023370 33 H 3.202865 3.816501 6.126076 4.650535 3.870171 34 H 2.644789 4.594468 5.109625 6.045833 4.134127 35 H 6.391988 4.863350 5.725931 4.887788 6.513146 36 H 6.129247 5.779497 4.314439 6.389360 6.559636 37 H 6.991317 4.636320 5.930452 5.351440 7.578924 38 H 3.677033 5.657189 5.118489 5.617444 3.140620 39 H 4.676555 7.271154 3.372597 7.414520 4.264833 40 H 5.005807 8.508710 2.162031 9.979222 6.286146 41 H 5.754868 9.427746 2.144408 9.833103 5.510591 42 H 1.081211 6.934986 5.133594 8.207345 3.148502 43 H 7.603475 1.080668 9.816030 2.946979 8.462051 44 H 3.134424 8.477087 6.176306 8.510986 1.081432 45 H 9.013410 2.728761 11.340489 2.164409 9.441358 46 H 7.380118 4.038004 8.852428 2.146097 7.047940 47 H 10.755468 5.068600 13.191467 3.407417 10.804110 48 H 9.450415 5.897570 11.144769 3.408387 8.807605 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805077 6.137915 8.072448 7.516546 8.388426 33 H 5.725507 4.967047 6.828988 6.204742 7.040145 34 H 7.068889 6.511133 8.290275 7.818805 8.626488 35 H 6.226432 4.672798 7.165457 5.859193 7.012543 36 H 7.684414 6.353325 8.742047 7.592853 8.706698 37 H 6.512771 5.538003 7.608115 6.788492 7.732848 38 H 6.938062 5.278555 7.794407 6.355155 7.544688 39 H 8.800225 7.018379 9.686719 8.094082 9.376973 40 H 11.145378 10.239286 12.382390 11.570195 12.582168 41 H 11.211808 9.487224 12.145804 10.566719 11.856794 42 H 9.183084 8.533772 10.303102 9.727028 10.555403 43 H 2.918081 4.319910 4.253430 5.319747 5.296390 44 H 9.627878 8.173542 10.343167 8.998826 10.058198 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084726 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788434 0.000000 33 H 8.357927 3.258343 0.000000 34 H 9.988522 2.601622 1.779664 0.000000 35 H 8.253801 3.058795 4.256969 4.739254 0.000000 36 H 9.985135 2.498107 4.714015 4.523972 1.776346 37 H 9.041006 2.475313 4.855036 4.871368 1.774353 38 H 8.712714 4.031751 2.592357 3.460473 3.481580 39 H 10.525766 4.311680 4.524647 4.584618 3.532022 40 H 13.939642 4.492691 6.144237 4.648626 6.441865 41 H 13.001248 5.798420 6.596811 6.120343 5.549353 42 H 11.829140 4.890916 3.587059 2.544328 6.824862 43 H 6.630532 5.144576 4.654968 5.374494 5.920467 44 H 11.039540 6.955052 4.764170 5.186305 7.108646 45 H 4.580027 6.837097 5.912180 7.075666 6.696544 46 H 4.596277 5.570188 4.496317 6.015922 3.806991 47 H 2.674027 8.950329 7.709029 9.123488 8.187730 48 H 2.674470 8.045951 6.706751 8.351660 6.071820 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980849 4.814775 0.000000 39 H 3.154015 4.697139 2.411793 0.000000 40 H 4.939447 6.139848 6.048508 4.950083 0.000000 41 H 4.509787 6.277785 4.766567 2.499769 4.298834 42 H 6.393117 7.164715 4.507244 5.345630 4.643426 43 H 6.815853 5.598363 6.650628 8.331588 9.348625 44 H 7.243033 8.325244 3.664402 4.647501 7.102013 45 H 7.999414 6.733066 7.454266 9.302708 11.181022 46 H 5.516799 4.916925 4.383170 6.004460 9.485102 47 H 9.730310 8.526117 8.819252 10.742547 13.283889 48 H 7.835093 7.195669 6.452959 8.072292 11.914051 41 42 43 44 45 41 H 0.000000 42 H 6.217959 0.000000 43 H 10.472930 7.598093 0.000000 44 H 5.773454 4.165658 9.284015 0.000000 45 H 11.648909 9.210987 2.254670 10.087508 0.000000 46 H 8.470182 7.992597 4.791081 7.437762 4.296215 47 H 13.195927 11.108652 4.702315 11.263229 2.453244 48 H 10.512156 10.144177 6.341855 8.983283 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758348 0.0625080 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1494677281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2869 214. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2311 1073. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003003 -0.000002203 2 9 0.000000468 -0.000002158 -0.000000176 3 9 -0.000000215 0.000001395 0.000000469 4 8 -0.000000322 0.000001274 0.000000602 5 7 -0.000000299 -0.000000652 0.000003027 6 7 0.000000142 -0.000000213 -0.000001623 7 7 -0.000000046 0.000000349 0.000003472 8 7 -0.000000130 -0.000001115 0.000005494 9 7 -0.000000556 0.000002137 -0.000000740 10 6 0.000000035 0.000000020 0.000000262 11 6 0.000000026 -0.000000312 -0.000001496 12 6 0.000000273 -0.000001244 0.000001333 13 6 -0.000000058 0.000000428 0.000000131 14 6 -0.000000114 0.000000953 -0.000002632 15 6 0.000000153 -0.000001001 -0.000001311 16 6 -0.000000204 -0.000000686 -0.000000309 17 6 -0.000000302 0.000001872 0.000000756 18 6 0.000000071 -0.000001246 -0.000001633 19 6 0.000000193 -0.000000356 -0.000000001 20 6 -0.000000670 0.000002169 0.000000760 21 6 0.000000349 -0.000001859 0.000004003 22 6 0.000000563 -0.000002628 -0.000001659 23 6 -0.000000135 0.000001097 0.000000449 24 6 0.000000211 -0.000000415 -0.000001519 25 6 0.000000047 0.000000200 0.000004797 26 6 0.000000455 -0.000001331 -0.000001607 27 6 -0.000000149 0.000001174 -0.000001210 28 6 0.000000219 -0.000000609 -0.000001643 29 6 -0.000000237 0.000001762 -0.000000708 30 6 -0.000000236 0.000000929 -0.000001218 31 6 -0.000000200 0.000001614 -0.000000927 32 1 0.000000384 -0.000001229 -0.000001859 33 1 0.000000211 -0.000001355 0.000001388 34 1 0.000000445 -0.000002290 0.000000937 35 1 -0.000000322 0.000001913 -0.000002263 36 1 -0.000000187 0.000001498 -0.000002533 37 1 -0.000000045 0.000000670 -0.000003784 38 1 -0.000000337 0.000001536 0.000001728 39 1 -0.000000535 0.000002768 0.000000821 40 1 0.000000273 -0.000001280 -0.000000239 41 1 -0.000000699 0.000003381 0.000000902 42 1 0.000000498 -0.000002655 0.000003323 43 1 0.000000801 -0.000003585 -0.000002134 44 1 -0.000000405 0.000001219 0.000005793 45 1 0.000000535 -0.000002509 -0.000002071 46 1 -0.000000333 0.000001726 -0.000000743 47 1 0.000000316 -0.000001300 -0.000001774 48 1 -0.000000597 0.000002948 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005793 RMS 0.000001602 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 0.000000065 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= -1.00D-11 DEPred=-2.10D-11 R= 4.75D-01 Trust test= 4.75D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.19195706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42686 0.57314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 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0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 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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=-2.796606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702339 2.570466 2 9 0 -3.564997 -1.114179 1.737624 3 9 0 -6.999097 -1.095560 -1.435149 4 8 0 -0.862145 0.280416 -1.255495 5 7 0 -2.126950 2.034443 0.725085 6 7 0 1.548480 -1.023541 0.234882 7 7 0 -1.823593 2.734436 -0.388028 8 7 0 -3.505507 3.733553 0.729336 9 7 0 8.645256 0.941864 -1.674428 10 6 0 -1.552605 -0.212117 -0.136555 11 6 0 -0.885704 -1.564379 0.263638 12 6 0 -1.427512 0.802196 1.023175 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803191 -2.516043 -0.930996 15 6 0 0.477801 -1.384748 0.873806 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505768 -0.248691 -1.770253 18 6 0 2.649115 -0.969160 1.059423 19 6 0 -5.297604 -1.112384 0.175621 20 6 0 -4.837413 -0.458845 -2.113370 21 6 0 -3.131516 2.640536 1.374645 22 6 0 2.401409 -1.305540 2.367207 23 6 0 -5.712467 -0.887611 -1.128198 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680141 3.741453 -0.342059 26 6 0 5.121808 -0.587480 1.254840 27 6 0 4.012599 -0.151073 -0.844336 28 6 0 6.331135 -0.200161 0.703345 29 6 0 5.217107 0.237893 -1.407379 30 6 0 6.385650 0.216265 -0.634574 31 6 0 7.631339 0.616207 -1.208083 32 1 0 -1.529124 -2.009812 1.028748 33 1 0 -0.369370 1.031721 1.173166 34 1 0 -1.842810 0.403435 1.948687 35 1 0 -0.146162 -2.103340 -1.697953 36 1 0 -1.793758 -2.677179 -1.363978 37 1 0 -0.405022 -3.482868 -0.612493 38 1 0 -1.058667 1.234932 -1.317596 39 1 0 -2.798056 0.078651 -2.523532 40 1 0 -5.985817 -1.448927 0.941725 41 1 0 -5.195622 -0.296146 -3.123575 42 1 0 -3.545608 2.261293 2.298614 43 1 0 3.084231 -1.338177 3.204184 44 1 0 -2.700298 4.504347 -1.108271 45 1 0 5.100807 -0.913972 2.289288 46 1 0 3.102733 -0.136509 -1.433711 47 1 0 7.236255 -0.220271 1.300827 48 1 0 5.259459 0.559815 -2.442503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063946 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709493 3.119718 4.806283 7 N 5.921065 4.728924 6.523126 2.774725 1.349457 8 N 7.144555 4.951836 6.341174 4.780280 2.188015 9 N 9.346242 12.843664 15.778281 9.539586 11.090168 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966287 4.387395 5.651922 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395902 4.108364 2.353352 4.133425 4.649722 21 C 5.945894 3.797044 6.067251 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127378 5.861577 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124446 5.184325 6.609314 25 C 7.062636 5.355857 6.576087 4.014754 2.087750 26 C 4.699993 8.716138 12.426203 6.546962 7.726552 27 C 4.971360 8.063129 11.067907 4.911046 6.703255 28 C 6.074220 9.991926 13.530335 7.470695 8.748322 29 C 6.288586 9.425736 12.288796 6.081298 7.855582 30 C 6.761532 10.315657 13.472685 7.274627 8.810154 31 C 8.186046 11.705955 14.731985 8.500252 10.048520 32 H 2.768401 2.334404 6.068546 3.302691 4.099464 33 H 3.267971 3.890441 7.435181 2.589534 2.072515 34 H 3.397280 2.305130 6.347017 3.353151 2.058671 35 H 4.379795 4.946723 6.931624 2.527982 5.188052 36 H 4.785276 3.898742 5.440784 3.102746 5.164744 37 H 3.825530 4.595561 7.061007 3.845090 5.932526 38 H 5.197542 4.597215 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850846 40 H 6.934186 2.570191 2.607899 5.836987 5.203043 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850910 3.421826 6.093934 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171099 6.684079 44 H 7.997368 6.357252 7.067211 4.608913 3.128953 45 H 4.430975 8.685653 12.661441 7.039094 7.961178 46 H 4.901272 7.447941 10.147253 3.990720 6.059952 47 H 6.773856 10.846977 14.522291 8.507030 9.648048 48 H 7.112382 9.906904 12.410770 6.241882 8.171119 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958248 2.252903 0.000000 9 N 7.607399 10.698830 12.696955 0.000000 10 C 3.226934 2.969654 4.486859 10.377529 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579281 2.425268 3.605171 10.428674 1.545785 13 C 4.666533 3.410018 4.383516 11.818157 1.533410 14 C 3.019468 5.376203 7.008328 10.088754 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294069 4.653277 12.918550 2.574774 17 C 5.492394 3.693143 4.701724 12.209587 2.546597 18 C 1.376308 5.984719 7.752667 6.861463 4.433727 19 C 6.846917 5.213873 5.196279 14.214288 3.864318 20 C 6.827356 4.717728 5.237475 13.562338 3.841697 21 C 6.052015 2.196928 1.323246 12.283106 3.593648 22 C 2.313833 6.462458 7.935158 7.769895 4.806102 23 C 7.389034 5.365671 5.447592 14.484115 4.329446 24 C 2.452421 6.704199 8.605409 5.392099 5.544179 25 C 6.396816 1.322826 1.352472 11.742126 4.116343 26 C 3.741542 7.872277 9.663231 4.830548 6.828225 27 C 2.828037 6.526525 8.607478 4.831674 5.610364 28 C 4.875571 8.735133 10.594070 3.509015 7.928362 29 C 4.212726 7.539447 9.636866 3.509857 6.902645 30 C 5.068657 8.590323 10.586149 2.591064 7.965389 31 C 6.463134 9.723947 11.726073 1.162565 9.283271 32 H 3.327852 4.960026 6.081281 10.933324 2.142472 33 H 2.963549 2.729713 4.163201 9.454118 2.159293 34 H 4.058847 3.300632 3.916767 11.109294 2.193480 35 H 2.788123 5.285240 7.158649 9.303916 2.827150 36 H 4.057269 5.498995 6.957695 11.052913 2.764282 37 H 3.253076 6.381034 7.968076 10.129833 3.498754 38 H 3.782605 1.922947 4.052168 9.714903 1.932041 39 H 5.264604 3.544454 4.943677 11.507194 2.708017 40 H 7.579328 6.049204 5.749360 15.054183 4.727129 41 H 7.569098 5.295113 5.825794 13.971493 4.711786 42 H 6.403035 3.226026 2.152160 12.889652 4.002482 43 H 3.357720 7.319625 8.675942 7.741089 5.824843 44 H 7.100262 2.102367 2.149252 11.905185 4.950400 45 H 4.105072 8.272014 9.904624 5.631900 7.116544 46 H 2.446779 5.796936 7.957700 5.651584 4.833270 47 H 5.842282 9.677984 11.460575 3.491130 8.905627 48 H 4.842186 7.688919 9.846715 3.492782 7.233083 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801620 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429633 22 C 3.911152 4.572702 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524921 24 C 4.937105 5.568917 7.040525 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699139 8.332875 6.603244 4.727327 27 C 5.217127 5.830191 7.057439 5.365857 4.119316 28 C 7.357798 7.829662 9.436957 7.676782 5.974430 29 C 6.579117 7.097675 8.327161 6.637401 5.504343 30 C 7.539898 8.008555 9.439471 7.696285 6.304057 31 C 8.914087 9.331446 10.738668 9.001614 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761835 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353314 6.867840 8.598600 6.913324 4.857716 46 H 4.563709 5.238375 6.214079 4.601211 3.711200 47 H 8.297506 8.728309 10.419846 8.653571 6.871321 48 H 7.042615 7.535599 8.578718 6.964285 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286966 6.822387 4.495998 4.968147 22 C 6.654565 7.289050 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792711 1.469597 9.263347 9.160905 25 C 4.872964 4.317713 7.249483 5.538848 5.043199 26 C 9.123298 9.148827 2.509597 10.488297 10.514155 27 C 8.115601 7.575797 2.480454 9.415111 8.945831 28 C 10.319256 10.143259 3.778283 11.676395 11.521165 29 C 9.436337 8.743969 3.759877 10.718595 10.103328 30 C 10.464986 9.967252 4.270427 11.786439 11.340183 31 C 11.810366 11.184778 5.698906 13.117174 12.547711 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623219 5.466239 5.743389 34 H 2.891722 4.125677 4.780397 4.168581 5.119714 35 H 4.551927 3.838217 4.086938 5.570425 4.988464 36 H 3.353743 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668797 4.780929 7.095493 4.354111 5.341676 43 H 7.573029 8.328271 2.219346 8.915062 9.581338 44 H 5.759225 4.866043 7.954521 6.319972 5.496431 45 H 9.244677 9.539162 2.743429 10.612912 10.879281 46 H 7.354772 6.618016 2.667357 8.608597 7.975698 47 H 11.249568 11.172439 4.654134 12.615846 12.549387 48 H 9.777731 8.828070 4.627650 11.004654 10.153463 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037197 8.844631 0.000000 24 C 7.818877 2.537353 9.797081 0.000000 25 C 2.088739 7.657310 5.589387 7.946449 0.000000 26 C 8.862945 3.025482 11.097318 1.402697 9.064223 27 C 7.984694 3.773955 9.757048 1.402233 7.758660 28 C 9.902624 4.408293 12.201455 2.424119 9.891020 29 C 9.122053 4.955587 10.990919 2.424830 8.704962 30 C 10.024495 5.215434 12.158398 2.801036 9.731448 31 C 11.251997 6.620271 13.428516 4.229534 10.809430 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816508 6.126076 4.650514 3.870171 34 H 2.644789 4.594469 5.109625 6.045816 4.134127 35 H 6.391992 4.863345 5.725939 4.887792 6.513148 36 H 6.129252 5.779495 4.314443 6.389365 6.559635 37 H 6.991320 4.636316 5.930454 5.351453 7.578925 38 H 3.677035 5.657198 5.118488 5.617437 3.140621 39 H 4.676562 7.271159 3.372597 7.414520 4.264838 40 H 5.005813 8.508708 2.162030 9.979218 6.286147 41 H 5.754877 9.427748 2.144408 9.833104 5.510597 42 H 1.081211 6.934985 5.133606 8.207319 3.148502 43 H 7.603478 1.080668 9.816030 2.946978 8.462060 44 H 3.134424 8.477095 6.176308 8.510967 1.081432 45 H 9.013447 2.728763 11.340494 2.164408 9.441404 46 H 7.380020 4.038002 8.852415 2.146097 7.047831 47 H 10.755479 5.068600 13.191471 3.407417 10.804130 48 H 9.450316 5.897568 11.144757 3.408387 8.807493 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725514 4.966988 6.828984 6.204684 7.040112 34 H 7.068892 6.511088 8.290270 7.818760 8.626461 35 H 6.226421 4.672826 7.165451 5.859220 7.012554 36 H 7.684407 6.353348 8.742044 7.592876 8.706708 37 H 6.512761 5.538049 7.608115 6.788538 7.732871 38 H 6.938074 5.278515 7.794412 6.355115 7.544670 39 H 8.800231 7.018369 9.686723 8.094072 9.376970 40 H 11.145378 10.239275 12.382388 11.570184 12.582161 41 H 11.211813 9.487219 12.145808 10.566715 11.856794 42 H 9.183086 8.533706 10.303092 9.726958 10.555360 43 H 2.918083 4.319907 4.253430 5.319744 5.296388 44 H 9.627894 8.173469 10.343168 8.998744 10.058155 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357891 3.258344 0.000000 34 H 9.988492 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256965 4.739253 0.000000 36 H 9.985147 2.498109 4.714013 4.523973 1.776346 37 H 9.041032 2.475312 4.855035 4.871368 1.774353 38 H 8.712693 4.031751 2.592359 3.460473 3.481579 39 H 10.525762 4.311677 4.524648 4.584618 3.532026 40 H 13.939634 4.492691 6.144238 4.648626 6.441873 41 H 13.001248 5.798417 6.596812 6.120343 5.549360 42 H 11.829091 4.890920 3.587056 2.544329 6.824867 43 H 6.630529 5.144576 4.654976 5.374497 5.920461 44 H 11.039489 6.955053 4.764170 5.186305 7.108647 45 H 4.580027 6.837091 5.912214 7.075690 6.696519 46 H 4.596277 5.570194 4.496228 6.015858 3.807042 47 H 2.674027 8.950327 7.709040 9.123494 8.187717 48 H 2.674470 8.045957 6.706674 8.351600 6.071860 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154009 4.697137 2.411792 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345639 4.643436 43 H 6.815850 5.598358 6.650638 8.331593 9.348623 44 H 7.243032 8.325244 3.664403 4.647506 7.102013 45 H 7.999393 6.733032 7.454295 9.302719 11.181025 46 H 5.516838 4.916998 4.383102 6.004442 9.485087 47 H 9.730299 8.526104 8.819267 10.742554 13.283890 48 H 7.835127 7.195733 6.452899 8.072276 11.914036 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773459 4.165658 9.284026 0.000000 45 H 11.648916 9.211020 2.254676 10.087558 0.000000 46 H 8.470173 7.992505 4.791077 7.437649 4.296215 47 H 13.195933 11.108659 4.702317 11.263252 2.453246 48 H 10.512148 10.144083 6.341850 8.983164 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498184579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2964 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2410 901. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002935 -0.000002033 2 9 0.000000429 -0.000002120 -0.000000381 3 9 -0.000000316 0.000001386 0.000000433 4 8 -0.000000298 0.000001392 0.000000629 5 7 0.000000053 -0.000000888 0.000002925 6 7 0.000000054 -0.000000249 -0.000001447 7 7 -0.000000175 0.000000330 0.000003693 8 7 -0.000000036 -0.000000963 0.000005241 9 7 -0.000000438 0.000002150 -0.000000778 10 6 -0.000000055 0.000000100 0.000000227 11 6 0.000000108 -0.000000352 -0.000001512 12 6 0.000000214 -0.000001245 0.000001353 13 6 -0.000000124 0.000000409 0.000000245 14 6 -0.000000124 0.000001023 -0.000002601 15 6 0.000000233 -0.000001007 -0.000001578 16 6 0.000000206 -0.000000666 -0.000000043 17 6 -0.000000345 0.000001884 0.000000678 18 6 0.000000303 -0.000001152 -0.000001607 19 6 0.000000084 -0.000000407 0.000000073 20 6 -0.000000432 0.000002248 0.000000641 21 6 0.000000304 -0.000001754 0.000003801 22 6 0.000000575 -0.000002648 -0.000001901 23 6 -0.000000261 0.000001069 0.000000383 24 6 0.000000176 -0.000000457 -0.000001417 25 6 -0.000000134 0.000000280 0.000004906 26 6 0.000000276 -0.000001289 -0.000001735 27 6 -0.000000216 0.000001051 -0.000000969 28 6 0.000000146 -0.000000635 -0.000001505 29 6 -0.000000352 0.000001751 -0.000000862 30 6 -0.000000172 0.000000898 -0.000001085 31 6 -0.000000178 0.000001648 -0.000000984 32 1 0.000000304 -0.000001247 -0.000001847 33 1 0.000000220 -0.000001378 0.000001363 34 1 0.000000446 -0.000002298 0.000000955 35 1 -0.000000327 0.000001901 -0.000002259 36 1 -0.000000209 0.000001477 -0.000002546 37 1 -0.000000024 0.000000659 -0.000003788 38 1 -0.000000327 0.000001428 0.000001751 39 1 -0.000000591 0.000002765 0.000000828 40 1 0.000000253 -0.000001298 -0.000000194 41 1 -0.000000708 0.000003377 0.000000932 42 1 0.000000457 -0.000002751 0.000003462 43 1 0.000000772 -0.000003586 -0.000002136 44 1 -0.000000405 0.000001181 0.000005843 45 1 0.000000553 -0.000002463 -0.000002116 46 1 -0.000000324 0.000001712 -0.000000771 47 1 0.000000317 -0.000001268 -0.000001795 48 1 -0.000000566 0.000002936 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000018 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 2.32D-11 DEPred=-2.80D-11 R=-8.29D-01 Trust test=-8.29D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.61673196D-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: 0.75613 0.24387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 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-0.00000 -3.14011 D97 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D98 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13810 D101 -3.13732 -0.00000 -0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 -0.00000 -0.00000 -0.00000 0.01068 D103 0.00380 0.00000 -0.00000 -0.00000 -0.00000 0.00380 D104 -3.13139 -0.00000 -0.00000 -0.00000 -0.00000 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 -0.00000 0.00000 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.172657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702337 2.570465 2 9 0 -3.564997 -1.114182 1.737622 3 9 0 -6.999096 -1.095560 -1.435153 4 8 0 -0.862145 0.280420 -1.255493 5 7 0 -2.126953 2.034443 0.725089 6 7 0 1.548481 -1.023540 0.234881 7 7 0 -1.823596 2.734438 -0.388022 8 7 0 -3.505512 3.733551 0.729342 9 7 0 8.645259 0.941856 -1.674432 10 6 0 -1.552605 -0.212115 -0.136554 11 6 0 -0.885703 -1.564377 0.263637 12 6 0 -1.427513 0.802196 1.023177 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803189 -2.516039 -0.930999 15 6 0 0.477802 -1.384746 0.873805 16 6 0 -3.962325 -0.889775 0.466346 17 6 0 -3.505768 -0.248687 -1.770253 18 6 0 2.649116 -0.969159 1.059423 19 6 0 -5.297604 -1.112386 0.175619 20 6 0 -4.837412 -0.458842 -2.113371 21 6 0 -3.131520 2.640533 1.374649 22 6 0 2.401409 -1.305538 2.367206 23 6 0 -5.712467 -0.887611 -1.128201 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680144 3.741454 -0.342052 26 6 0 5.121806 -0.587466 1.254843 27 6 0 4.012603 -0.151088 -0.844341 28 6 0 6.331134 -0.200150 0.703347 29 6 0 5.217112 0.237876 -1.407385 30 6 0 6.385652 0.216261 -0.634576 31 6 0 7.631342 0.616201 -1.208086 32 1 0 -1.529123 -2.009812 1.028746 33 1 0 -0.369371 1.031721 1.173170 34 1 0 -1.842812 0.403432 1.948688 35 1 0 -0.146161 -2.103335 -1.697955 36 1 0 -1.793757 -2.677175 -1.363981 37 1 0 -0.405020 -3.482865 -0.612498 38 1 0 -1.058667 1.234936 -1.317593 39 1 0 -2.798055 0.078656 -2.523532 40 1 0 -5.985816 -1.448931 0.941721 41 1 0 -5.195621 -0.296141 -3.123576 42 1 0 -3.545613 2.261287 2.298617 43 1 0 3.084231 -1.338176 3.204184 44 1 0 -2.700302 4.504350 -1.108263 45 1 0 5.100803 -0.913945 2.289296 46 1 0 3.102739 -0.136534 -1.433719 47 1 0 7.236252 -0.220249 1.300833 48 1 0 5.259466 0.559786 -2.442512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600763 4.267208 6.291880 0.000000 5 N 5.063944 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709493 3.119718 4.806285 7 N 5.921063 4.728924 6.523126 2.774725 1.349457 8 N 7.144553 4.951836 6.341173 4.780280 2.188015 9 N 9.346242 12.843666 15.778281 9.539588 11.090176 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661507 2.958340 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088315 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016976 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387395 5.651923 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945892 3.797043 6.067250 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127377 5.861576 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631324 11.124447 5.184325 6.609317 25 C 7.062634 5.355857 6.576086 4.014754 2.087749 26 C 4.699993 8.716138 12.426202 6.546960 7.726548 27 C 4.971361 8.063133 11.067909 4.911050 6.703268 28 C 6.074220 9.991926 13.530335 7.470694 8.748320 29 C 6.288587 9.425739 12.288797 6.081303 7.855595 30 C 6.761533 10.315659 13.472686 7.274628 8.810160 31 C 8.186047 11.705957 14.731985 8.500254 10.048527 32 H 2.768401 2.334404 6.068546 3.302691 4.099464 33 H 3.267969 3.890441 7.435181 2.589533 2.072515 34 H 3.397278 2.305131 6.347017 3.353151 2.058671 35 H 4.379796 4.946722 6.931623 2.527982 5.188052 36 H 4.785277 3.898741 5.440783 3.102747 5.164744 37 H 3.825532 4.595560 7.061007 3.845090 5.932527 38 H 5.197540 4.597215 6.382298 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850846 40 H 6.934186 2.570191 2.607899 5.836987 5.203043 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850908 3.421825 6.093932 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171098 6.684078 44 H 7.997366 6.357252 7.067211 4.608913 3.128953 45 H 4.430975 8.685651 12.661440 7.039090 7.961167 46 H 4.901272 7.447946 10.147256 3.990729 6.059972 47 H 6.773856 10.846976 14.522290 8.507027 9.648042 48 H 7.112382 9.906908 12.410772 6.241889 8.171137 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958250 2.252903 0.000000 9 N 7.607399 10.698837 12.696965 0.000000 10 C 3.226935 2.969654 4.486858 10.377531 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579283 2.425268 3.605171 10.428679 1.545785 13 C 4.666533 3.410018 4.383515 11.818158 1.533410 14 C 3.019467 5.376204 7.008327 10.088752 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294069 4.653277 12.918552 2.574774 17 C 5.492394 3.693143 4.701723 12.209588 2.546597 18 C 1.376308 5.984720 7.752669 6.861463 4.433727 19 C 6.846917 5.213874 5.196278 14.214289 3.864318 20 C 6.827356 4.717728 5.237474 13.562339 3.841697 21 C 6.052017 2.196928 1.323246 12.283115 3.593648 22 C 2.313833 6.462457 7.935157 7.769896 4.806102 23 C 7.389034 5.365671 5.447591 14.484116 4.329446 24 C 2.452421 6.704202 8.605413 5.392099 5.544180 25 C 6.396818 1.322826 1.352472 11.742136 4.116343 26 C 3.741542 7.872272 9.663227 4.830548 6.828224 27 C 2.828036 6.526538 8.607494 4.831674 5.610368 28 C 4.875572 8.735131 10.594068 3.509015 7.928362 29 C 4.212725 7.539461 9.636882 3.509857 6.902649 30 C 5.068657 8.590329 10.586157 2.591064 7.965391 31 C 6.463134 9.723954 11.726082 1.162565 9.283274 32 H 3.327852 4.960026 6.081280 10.933323 2.142473 33 H 2.963552 2.729713 4.163201 9.454125 2.159293 34 H 4.058849 3.300632 3.916767 11.109299 2.193480 35 H 2.788122 5.285240 7.158649 9.303914 2.827150 36 H 4.057268 5.498995 6.957695 11.052911 2.764282 37 H 3.253075 6.381035 7.968076 10.129828 3.498754 38 H 3.782606 1.922947 4.052168 9.714907 1.932041 39 H 5.264604 3.544454 4.943676 11.507195 2.708017 40 H 7.579328 6.049205 5.749359 15.054185 4.727129 41 H 7.569098 5.295113 5.825793 13.971493 4.711786 42 H 6.403037 3.226026 2.152159 12.889661 4.002481 43 H 3.357720 7.319624 8.675941 7.741090 5.824842 44 H 7.100264 2.102367 2.149252 11.905195 4.950400 45 H 4.105073 8.272003 9.904611 5.631900 7.116541 46 H 2.446778 5.796959 7.957723 5.651584 4.833278 47 H 5.842283 9.677977 11.460568 3.491130 8.905625 48 H 4.842185 7.688940 9.846739 3.492782 7.233089 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572702 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568920 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166605 6.699136 8.332874 6.603247 4.727327 27 C 5.217127 5.830201 7.057442 5.365852 4.119316 28 C 7.357799 7.829661 9.436957 7.676783 5.974431 29 C 6.579117 7.097685 8.327165 6.637395 5.504343 30 C 7.539898 8.008559 9.439472 7.696283 6.304057 31 C 8.914087 9.331452 10.738669 9.001612 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025087 42 H 5.084483 2.870895 3.915533 6.385464 5.613511 43 H 4.945540 5.449203 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353315 6.867832 8.598597 6.913330 4.857717 46 H 4.563707 5.238391 6.214085 4.601201 3.711199 47 H 8.297506 8.728305 10.419844 8.653574 6.871321 48 H 7.042614 7.535612 8.578722 6.964277 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286965 6.822389 4.495997 4.968146 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913192 7.792712 1.469597 9.263348 9.160905 25 C 4.872963 4.317712 7.249484 5.538848 5.043199 26 C 9.123297 9.148826 2.509597 10.488297 10.514154 27 C 8.115604 7.575800 2.480454 9.415113 8.945832 28 C 10.319256 10.143258 3.778283 11.676395 11.521165 29 C 9.436340 8.743972 3.759877 10.718598 10.103330 30 C 10.464988 9.967253 4.270428 11.786440 11.340183 31 C 11.810368 11.184779 5.698907 13.117175 12.547712 32 H 2.737014 3.852672 4.305993 3.966692 4.819044 33 H 4.135343 4.487780 3.623220 5.466239 5.743388 34 H 2.891723 4.125677 4.780399 4.168581 5.119714 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353742 2.998932 5.341285 4.134716 3.840107 37 H 4.532376 4.627627 4.294390 5.493420 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668795 4.780928 7.095495 4.354109 5.341675 43 H 7.573029 8.328271 2.219346 8.915062 9.581338 44 H 5.759225 4.866042 7.954522 6.319972 5.496431 45 H 9.244675 9.539160 2.743430 10.612911 10.879279 46 H 7.354777 6.618020 2.667357 8.608601 7.975701 47 H 11.249567 11.172438 4.654134 12.615845 12.549385 48 H 9.777735 8.828073 4.627650 11.004657 10.153466 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037196 8.844631 0.000000 24 C 7.818880 2.537353 9.797082 0.000000 25 C 2.088739 7.657309 5.589387 7.946452 0.000000 26 C 8.862941 3.025482 11.097317 1.402697 9.064218 27 C 7.984708 3.773955 9.757050 1.402233 7.758675 28 C 9.902623 4.408293 12.201454 2.424119 9.891018 29 C 9.122068 4.955587 10.990921 2.424830 8.704978 30 C 10.024502 5.215435 12.158399 2.801036 9.731455 31 C 11.252006 6.620271 13.428516 4.229534 10.809439 32 H 4.930825 4.211479 4.838607 5.685552 6.023370 33 H 3.202863 3.816507 6.126076 4.650517 3.870170 34 H 2.644789 4.594469 5.109625 6.045818 4.134127 35 H 6.391991 4.863346 5.725938 4.887791 6.513148 36 H 6.129252 5.779495 4.314443 6.389364 6.559636 37 H 6.991320 4.636317 5.930453 5.351452 7.578925 38 H 3.677035 5.657197 5.118488 5.617438 3.140621 39 H 4.676561 7.271158 3.372597 7.414520 4.264838 40 H 5.005812 8.508708 2.162030 9.979219 6.286146 41 H 5.754876 9.427748 2.144408 9.833104 5.510596 42 H 1.081211 6.934985 5.133605 8.207323 3.148502 43 H 7.603478 1.080668 9.816030 2.946979 8.462059 44 H 3.134424 8.477094 6.176307 8.510970 1.081432 45 H 9.013436 2.728763 11.340493 2.164408 9.441391 46 H 7.380041 4.038003 8.852418 2.146097 7.047855 47 H 10.755473 5.068600 13.191470 3.407417 10.804123 48 H 9.450337 5.897568 11.144760 3.408387 8.807517 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725510 4.967000 6.828983 6.204695 7.040118 34 H 7.068890 6.511097 8.290270 7.818769 8.626465 35 H 6.226424 4.672820 7.165453 5.859215 7.012552 36 H 7.684409 6.353343 8.742045 7.592871 8.706706 37 H 6.512765 5.538040 7.608117 6.788529 7.732868 38 H 6.938071 5.278524 7.794410 6.355123 7.544673 39 H 8.800230 7.018371 9.686722 8.094074 9.376970 40 H 11.145378 10.239278 12.382388 11.570186 12.582162 41 H 11.211812 9.487220 12.145807 10.566716 11.856794 42 H 9.183083 8.533719 10.303091 9.726972 10.555367 43 H 2.918083 4.319908 4.253430 5.319745 5.296388 44 H 9.627888 8.173484 10.343166 8.998761 10.058163 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357897 3.258344 0.000000 34 H 9.988497 2.601623 1.779663 0.000000 35 H 8.253811 3.058795 4.256966 4.739253 0.000000 36 H 9.985145 2.498109 4.714013 4.523973 1.776346 37 H 9.041028 2.475312 4.855035 4.871368 1.774353 38 H 8.712696 4.031751 2.592358 3.460473 3.481580 39 H 10.525763 4.311677 4.524648 4.584618 3.532026 40 H 13.939635 4.492691 6.144238 4.648626 6.441872 41 H 13.001248 5.798418 6.596812 6.120343 5.549360 42 H 11.829099 4.890920 3.587056 2.544328 6.824866 43 H 6.630530 5.144576 4.654976 5.374497 5.920462 44 H 11.039498 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837092 5.912205 7.075682 6.696526 46 H 4.596277 5.570193 4.496247 6.015872 3.807030 47 H 2.674027 8.950327 7.709036 9.123491 8.187721 48 H 2.674470 8.045955 6.706690 8.351612 6.071851 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154010 4.697137 2.411792 0.000000 40 H 4.939454 6.139850 6.048507 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298833 42 H 6.393124 7.164719 4.507246 5.345637 4.643435 43 H 6.815850 5.598359 6.650637 8.331592 9.348623 44 H 7.243032 8.325244 3.664403 4.647505 7.102013 45 H 7.999399 6.733042 7.454288 9.302716 11.181024 46 H 5.516829 4.916982 4.383117 6.004446 9.485090 47 H 9.730302 8.526109 8.819263 10.742552 13.283889 48 H 7.835120 7.195719 6.452912 8.072279 11.914040 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472933 7.598093 0.000000 44 H 5.773458 4.165658 9.284025 0.000000 45 H 11.648915 9.211009 2.254674 10.087545 0.000000 46 H 8.470175 7.992525 4.791078 7.437674 4.296215 47 H 13.195932 11.108654 4.702317 11.263244 2.453245 48 H 10.512150 10.144103 6.341852 8.983190 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497204019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2311 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2541 2086. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002947 -0.000002022 2 9 0.000000391 -0.000002104 -0.000000476 3 9 -0.000000352 0.000001379 0.000000431 4 8 -0.000000292 0.000001402 0.000000619 5 7 0.000000091 -0.000001008 0.000002997 6 7 0.000000092 -0.000000243 -0.000001389 7 7 -0.000000118 0.000000275 0.000003635 8 7 0.000000097 -0.000001012 0.000005149 9 7 -0.000000327 0.000002201 -0.000000824 10 6 -0.000000067 0.000000089 0.000000208 11 6 0.000000108 -0.000000357 -0.000001489 12 6 0.000000211 -0.000001234 0.000001333 13 6 -0.000000193 0.000000422 0.000000160 14 6 -0.000000127 0.000001015 -0.000002603 15 6 0.000000261 -0.000001007 -0.000001594 16 6 0.000000360 -0.000000670 0.000000121 17 6 -0.000000314 0.000001876 0.000000711 18 6 0.000000301 -0.000001143 -0.000001647 19 6 0.000000091 -0.000000423 0.000000175 20 6 -0.000000336 0.000002276 0.000000599 21 6 0.000000267 -0.000001597 0.000003699 22 6 0.000000614 -0.000002630 -0.000001964 23 6 -0.000000339 0.000001081 0.000000274 24 6 0.000000227 -0.000000478 -0.000001338 25 6 -0.000000352 0.000000399 0.000005065 26 6 0.000000267 -0.000001291 -0.000001816 27 6 -0.000000247 0.000001054 -0.000000924 28 6 0.000000102 -0.000000651 -0.000001569 29 6 -0.000000264 0.000001789 -0.000000836 30 6 -0.000000003 0.000000936 -0.000001098 31 6 -0.000000518 0.000001530 -0.000000840 32 1 0.000000298 -0.000001245 -0.000001848 33 1 0.000000238 -0.000001375 0.000001363 34 1 0.000000434 -0.000002304 0.000000966 35 1 -0.000000322 0.000001906 -0.000002260 36 1 -0.000000210 0.000001477 -0.000002547 37 1 -0.000000026 0.000000663 -0.000003786 38 1 -0.000000332 0.000001415 0.000001753 39 1 -0.000000610 0.000002753 0.000000839 40 1 0.000000226 -0.000001303 -0.000000177 41 1 -0.000000721 0.000003369 0.000000939 42 1 0.000000455 -0.000002770 0.000003494 43 1 0.000000768 -0.000003585 -0.000002137 44 1 -0.000000384 0.000001142 0.000005853 45 1 0.000000555 -0.000002483 -0.000002144 46 1 -0.000000330 0.000001738 -0.000000772 47 1 0.000000295 -0.000001292 -0.000001817 48 1 -0.000000584 0.000002963 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001599 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 0.000000039 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= 3.77D-11 DEPred=-2.17D-12 R=-1.74D+01 Trust test=-1.74D+01 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.66818902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96923 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12375 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 -0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 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-0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.852661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702365 2.570469 2 9 0 -3.564992 -1.114150 1.737639 3 9 0 -6.999107 -1.095556 -1.435118 4 8 0 -0.862146 0.280382 -1.255514 5 7 0 -2.126928 2.034446 0.725049 6 7 0 1.548474 -1.023546 0.234888 7 7 0 -1.823573 2.734420 -0.388077 8 7 0 -3.505467 3.733571 0.729287 9 7 0 8.645235 0.941935 -1.674402 10 6 0 -1.552603 -0.212130 -0.136562 11 6 0 -0.885709 -1.564390 0.263647 12 6 0 -1.427497 0.802198 1.023152 13 6 0 -3.028602 -0.454418 -0.474302 14 6 0 -0.803201 -2.516070 -0.930976 15 6 0 0.477797 -1.384760 0.873813 16 6 0 -3.962324 -0.889761 0.466362 17 6 0 -3.505774 -0.248717 -1.770251 18 6 0 2.649111 -0.969172 1.059427 19 6 0 -5.297606 -1.112367 0.175645 20 6 0 -4.837421 -0.458867 -2.113359 21 6 0 -3.131481 2.640560 1.374609 22 6 0 2.401409 -1.305561 2.367209 23 6 0 -5.712475 -0.887612 -1.128176 24 6 0 3.944246 -0.567406 0.492926 25 6 0 -2.680110 3.741447 -0.342115 26 6 0 5.121818 -0.587578 1.254816 27 6 0 4.012571 -0.150961 -0.844296 28 6 0 6.331141 -0.200241 0.703326 29 6 0 5.217075 0.238024 -1.407333 30 6 0 6.385635 0.216301 -0.634557 31 6 0 7.631321 0.616262 -1.208061 32 1 0 -1.529131 -2.009811 1.028762 33 1 0 -0.369353 1.031717 1.173136 34 1 0 -1.842794 0.403452 1.948671 35 1 0 -0.146167 -2.103381 -1.697936 36 1 0 -1.793769 -2.677202 -1.363959 37 1 0 -0.405041 -3.482894 -0.612461 38 1 0 -1.058661 1.234898 -1.317627 39 1 0 -2.798063 0.078608 -2.523539 40 1 0 -5.985818 -1.448894 0.941756 41 1 0 -5.195635 -0.296181 -3.123565 42 1 0 -3.545569 2.261335 2.298587 43 1 0 3.084233 -1.338196 3.204186 44 1 0 -2.700265 4.504330 -1.108338 45 1 0 5.100833 -0.914167 2.289234 46 1 0 3.102691 -0.136323 -1.433648 47 1 0 7.236276 -0.220427 1.300785 48 1 0 5.259411 0.560035 -2.442431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600780 4.267208 6.291880 0.000000 5 N 5.063969 3.606526 6.180726 2.932413 0.000000 6 N 2.560063 5.330479 8.709492 3.119714 4.806262 7 N 5.921090 4.728922 6.523126 2.774725 1.349458 8 N 7.144578 4.951840 6.341186 4.780282 2.188015 9 N 9.346240 12.843642 15.778278 9.539570 11.090105 10 C 3.853439 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661531 2.958338 6.378667 2.405044 1.447931 13 C 5.010276 2.369735 4.135110 2.417387 2.906184 14 C 3.915794 4.088322 6.376619 2.815837 5.020146 15 C 1.747396 4.142894 7.830638 3.016981 4.300894 16 C 5.223972 1.350692 3.588875 3.734327 3.462166 17 C 6.250057 3.613555 3.610101 2.744753 3.652475 18 C 2.535534 6.252685 9.966285 4.387398 5.651909 19 C 6.530855 2.332762 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353353 4.133425 4.649725 21 C 5.945916 3.797047 6.067261 4.199746 1.341055 22 C 1.710912 6.002578 10.142558 5.127390 5.861585 23 C 7.490146 3.588300 1.338984 4.990603 4.982872 24 C 3.976184 7.631310 11.124444 5.184321 6.609286 25 C 7.062661 5.355858 6.576093 4.014756 2.087750 26 C 4.699992 8.716138 12.426206 6.546978 7.726576 27 C 4.971359 8.063100 11.067898 4.911009 6.703155 28 C 6.074219 9.991922 13.530338 7.470705 8.748328 29 C 6.288585 9.425706 12.288788 6.081263 7.855480 30 C 6.761530 10.315639 13.472683 7.274615 8.810103 31 C 8.186044 11.705935 14.731982 8.500238 10.048461 32 H 2.768399 2.334405 6.068542 3.302691 4.099465 33 H 3.267998 3.890440 7.435181 2.589535 2.072515 34 H 3.397299 2.305128 6.347016 3.353151 2.058671 35 H 4.379784 4.946729 6.931636 2.527981 5.188053 36 H 4.785268 3.898753 5.440792 3.102738 5.164744 37 H 3.825511 4.595564 7.061009 3.845089 5.932527 38 H 5.197561 4.597214 6.382297 0.976513 2.439876 39 H 6.458075 4.490934 4.495786 2.323010 3.850850 40 H 6.934184 2.570191 2.607898 5.836987 5.203043 41 H 8.351363 5.192241 2.596606 4.754068 5.446156 42 H 5.850929 3.421832 6.093947 4.874071 2.130738 43 H 2.446364 6.812719 11.102061 6.171111 6.684088 44 H 7.997393 6.357252 7.067217 4.608914 3.128953 45 H 4.430973 8.685665 12.661447 7.039126 7.961251 46 H 4.901270 7.447899 10.147238 3.990652 6.059796 47 H 6.773855 10.846980 14.522298 8.507050 9.648083 48 H 7.112380 9.906864 12.410758 6.241829 8.170974 6 7 8 9 10 6 N 0.000000 7 N 5.087347 0.000000 8 N 6.958226 2.252903 0.000000 9 N 7.607399 10.698765 12.696869 0.000000 10 C 3.226926 2.969654 4.486862 10.377510 0.000000 11 C 2.493709 4.447933 5.928604 10.043734 1.559975 12 C 3.579261 2.425268 3.605171 10.428627 1.545785 13 C 4.666528 3.410018 4.383523 11.818143 1.533410 14 C 3.019476 5.376202 7.008332 10.088776 2.549673 15 C 1.298095 4.884293 6.487263 8.866451 2.553124 16 C 5.517280 4.294068 4.653284 12.918534 2.574774 17 C 5.492392 3.693144 4.701735 12.209580 2.546597 18 C 1.376308 5.984711 7.752652 6.861462 4.433723 19 C 6.846913 5.213872 5.196287 14.214276 3.864318 20 C 6.827356 4.717729 5.237488 13.562335 3.841697 21 C 6.051992 2.196928 1.323246 12.283030 3.593652 22 C 2.313833 6.462470 7.935163 7.769892 4.806108 23 C 7.389032 5.365671 5.447604 14.484109 4.329447 24 C 2.452421 6.704174 8.605375 5.392098 5.544170 25 C 6.396797 1.322826 1.352472 11.742047 4.116344 26 C 3.741538 7.872307 9.663257 4.830548 6.828234 27 C 2.828041 6.526418 8.607359 4.831674 5.610328 28 C 4.875569 8.735145 10.594074 3.509015 7.928365 29 C 4.212729 7.539337 9.636738 3.509857 6.902611 30 C 5.068657 8.590272 10.586083 2.591064 7.965373 31 C 6.463134 9.723887 11.725995 1.162565 9.283253 32 H 3.327853 4.960026 6.081284 10.933326 2.142472 33 H 2.963524 2.729715 4.163199 9.454064 2.159293 34 H 4.058827 3.300632 3.916767 11.109247 2.193479 35 H 2.788128 5.285239 7.158654 9.303937 2.827151 36 H 4.057274 5.498990 6.957701 11.052933 2.764280 37 H 3.253093 6.381033 7.968080 10.129873 3.498754 38 H 3.782596 1.922946 4.052170 9.714871 1.932041 39 H 5.264603 3.544456 4.943688 11.507190 2.708017 40 H 7.579323 6.049203 5.749368 15.054171 4.727130 41 H 7.569099 5.295115 5.825808 13.971495 4.711786 42 H 6.403013 3.226026 2.152159 12.889576 4.002486 43 H 3.357720 7.319638 8.675948 7.741083 5.824849 44 H 7.100243 2.102367 2.149253 11.905102 4.950401 45 H 4.105064 8.272096 9.904710 5.631901 7.116568 46 H 2.446787 5.796763 7.957519 5.651584 4.833212 47 H 5.842279 9.678028 11.460617 3.491130 8.905640 48 H 4.842191 7.688757 9.846532 3.492781 7.233035 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067796 0.000000 15 C 1.504566 2.904347 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818048 4.486170 17 C 3.568260 3.636861 1.396242 3.626179 4.914317 18 C 3.671853 4.444975 5.903704 4.274699 2.218506 19 C 4.435866 4.400179 2.450246 4.836804 5.823824 20 C 4.742190 4.801621 2.440974 4.680283 6.167011 21 C 4.894827 2.531137 3.606652 6.109618 5.429630 22 C 3.911152 4.572708 6.187378 4.755300 2.436552 23 C 5.068813 5.083768 2.796136 5.176073 6.524920 24 C 4.937105 5.568894 7.040519 5.325695 3.581817 25 C 5.633714 3.474503 4.212387 6.559425 6.142381 26 C 6.166600 6.699155 8.332882 6.603227 4.727324 27 C 5.217132 5.830113 7.057414 5.365902 4.119318 28 C 7.357795 7.829665 9.436960 7.676773 5.974428 29 C 6.579122 7.097598 8.327138 6.637444 5.504345 30 C 7.539899 8.008515 9.439460 7.696302 6.304057 31 C 8.914088 9.331402 10.738655 9.001635 7.714350 32 H 1.094437 2.813850 2.631893 2.150313 2.107714 33 H 2.798851 1.093089 3.463273 4.147565 2.578103 34 H 2.761833 1.089980 2.830703 4.230452 3.120603 35 H 2.164542 4.181928 3.539039 1.090978 2.742197 36 H 2.170719 4.235408 2.693895 1.093006 3.440645 37 H 2.163160 4.699219 4.009218 1.093038 2.718562 38 H 3.219683 2.408842 2.728673 3.779486 3.745093 39 H 3.758317 3.870536 2.129938 3.639792 4.941124 40 H 5.146289 5.084519 3.426271 5.612977 6.464290 41 H 5.626457 5.709690 3.426319 5.387841 7.025088 42 H 5.084487 2.870896 3.915543 6.385472 5.613507 43 H 4.945540 5.449211 7.188817 5.796472 3.496614 44 H 6.481074 4.457462 5.009889 7.274360 6.979282 45 H 6.353304 6.867894 8.598617 6.913281 4.857708 46 H 4.563718 5.238253 6.214039 4.601289 3.711205 47 H 8.297501 8.728333 10.419856 8.653549 6.871318 48 H 7.042623 7.535492 8.578683 6.964350 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638457 6.812397 0.000000 19 C 1.384575 2.782637 7.996993 0.000000 20 C 2.757975 1.391104 8.147095 2.424535 0.000000 21 C 3.738767 4.286975 6.822371 4.496006 4.968158 22 C 6.654563 7.289054 1.372883 8.007191 8.555293 23 C 2.367611 2.385367 8.643401 1.386572 1.385686 24 C 7.913183 7.792710 1.469597 9.263341 9.160905 25 C 4.872966 4.317719 7.249472 5.538851 5.043206 26 C 9.123301 9.148836 2.509596 10.488299 10.514162 27 C 8.115578 7.575781 2.480455 9.415093 8.945819 28 C 10.319255 10.143266 3.778282 11.676395 11.521172 29 C 9.436313 8.743953 3.759877 10.718577 10.103318 30 C 10.464973 9.967247 4.270427 11.786429 11.340181 31 C 11.810352 11.184772 5.698905 13.117163 12.547709 32 H 2.737012 3.852667 4.305993 3.966689 4.819039 33 H 4.135342 4.487781 3.623204 5.466239 5.743390 34 H 2.891721 4.125677 4.780383 4.168579 5.119714 35 H 4.551936 3.838225 4.086938 5.570435 4.988474 36 H 3.353752 2.998930 5.341287 4.134727 3.840109 37 H 4.532379 4.627627 4.294398 5.493423 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603574 3.866747 2.148514 40 H 2.152477 3.866010 8.649045 1.083426 3.410674 41 H 3.842000 2.165488 8.915737 3.400197 1.084112 42 H 3.668807 4.780940 7.095474 4.354122 5.341689 43 H 7.573027 8.328276 2.219346 8.915059 9.581341 44 H 5.759227 4.866048 7.954512 6.319975 5.496437 45 H 9.244689 9.539178 2.743426 10.612920 10.879293 46 H 7.354736 6.617986 2.667358 8.608570 7.975677 47 H 11.249574 11.172452 4.654133 12.615851 12.549398 48 H 9.777698 8.828044 4.627650 11.004629 10.153446 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037207 8.844631 0.000000 24 C 7.818844 2.537352 9.797079 0.000000 25 C 2.088739 7.657320 5.589393 7.946420 0.000000 26 C 8.862966 3.025483 11.097322 1.402697 9.064255 27 C 7.984585 3.773951 9.757036 1.402233 7.758543 28 C 9.902625 4.408292 12.201458 2.424118 9.891031 29 C 9.121939 4.955583 10.990907 2.424829 8.704837 30 C 10.024434 5.215432 12.158394 2.801035 9.731387 31 C 11.251927 6.620268 13.428510 4.229533 10.809359 32 H 4.930829 4.211479 4.838602 5.685552 6.023372 33 H 3.202861 3.816516 6.126076 4.650485 3.870171 34 H 2.644789 4.594471 5.109624 6.045791 4.134127 35 H 6.391996 4.863339 5.725950 4.887798 6.513151 36 H 6.129259 5.779492 4.314450 6.389372 6.559636 37 H 6.991323 4.636310 5.930455 5.351472 7.578926 38 H 3.677037 5.657211 5.118488 5.617427 3.140622 39 H 4.676571 7.271165 3.372597 7.414521 4.264845 40 H 5.005820 8.508704 2.162030 9.979210 6.286149 41 H 5.754889 9.427752 2.144408 9.833106 5.510605 42 H 1.081211 6.934984 5.133620 8.207284 3.148501 43 H 7.603482 1.080668 9.816030 2.946976 8.462072 44 H 3.134424 8.477107 6.176312 8.510939 1.081432 45 H 9.013523 2.728765 11.340503 2.164407 9.441493 46 H 7.379857 4.037998 8.852394 2.146098 7.047647 47 H 10.755513 5.068601 13.191479 3.407417 10.804178 48 H 9.450155 5.897564 11.144739 3.408387 8.807309 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805069 6.137925 8.072443 7.516556 8.388428 33 H 5.725534 4.966891 6.828987 6.204591 7.040065 34 H 7.068904 6.511017 8.290269 7.818688 8.626421 35 H 6.226401 4.672873 7.165440 5.859265 7.012570 36 H 7.684390 6.353387 8.742035 7.592915 8.706724 37 H 6.512738 5.538125 7.608106 6.788612 7.732905 38 H 6.938098 5.278451 7.794425 6.355051 7.544645 39 H 8.800243 7.018353 9.686732 8.094057 9.376967 40 H 11.145378 10.239257 12.382386 11.570166 12.582150 41 H 11.211822 9.487212 12.145817 10.566709 11.856796 42 H 9.183102 8.533602 10.303088 9.726848 10.555298 43 H 2.918086 4.319900 4.253429 5.319736 5.296382 44 H 9.627928 8.173348 10.343182 8.998613 10.058094 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147429 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357839 3.258346 0.000000 34 H 9.988449 2.601625 1.779663 0.000000 35 H 8.253832 3.058795 4.256960 4.739251 0.000000 36 H 9.985165 2.498110 4.714010 4.523975 1.776346 37 H 9.041070 2.475311 4.855033 4.871367 1.774353 38 H 8.712663 4.031751 2.592360 3.460473 3.481579 39 H 10.525759 4.311672 4.524649 4.584618 3.532032 40 H 13.939622 4.492689 6.144237 4.648625 6.441883 41 H 13.001250 5.798412 6.596813 6.120343 5.549371 42 H 11.829020 4.890926 3.587053 2.544329 6.824872 43 H 6.630523 5.144576 4.654986 5.374500 5.920455 44 H 11.039415 6.955054 4.764171 5.186305 7.108649 45 H 4.580028 6.837079 5.912281 7.075737 6.696473 46 H 4.596277 5.570206 4.496079 6.015751 3.807130 47 H 2.674026 8.950321 7.709069 9.123513 8.187692 48 H 2.674469 8.045967 6.706548 8.351503 6.071929 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980836 4.814774 0.000000 39 H 3.154001 4.697135 2.411793 0.000000 40 H 4.939468 6.139855 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499770 4.298834 42 H 6.393136 7.164725 4.507249 5.345648 4.643447 43 H 6.815847 5.598353 6.650652 8.331600 9.348618 44 H 7.243030 8.325245 3.664403 4.647512 7.102015 45 H 7.999352 6.732967 7.454347 9.302738 11.181031 46 H 5.516905 4.917120 4.382985 6.004411 9.485061 47 H 9.730278 8.526073 8.819299 10.742570 13.283892 48 H 7.835187 7.195838 6.452802 8.072251 11.914012 41 42 43 44 45 41 H 0.000000 42 H 6.217985 0.000000 43 H 10.472937 7.598092 0.000000 44 H 5.773466 4.165658 9.284039 0.000000 45 H 11.648928 9.211089 2.254687 10.087652 0.000000 46 H 8.470158 7.992353 4.791069 7.437459 4.296215 47 H 13.195946 11.108687 4.702319 11.263305 2.453247 48 H 10.512137 10.143931 6.341841 8.982968 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758338 0.0625086 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1504368632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2421 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2279 2058. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000725 -0.000002837 -0.000001809 2 9 0.000000490 -0.000002146 -0.000000210 3 9 -0.000000211 0.000001410 0.000000431 4 8 -0.000000311 0.000001485 0.000000681 5 7 0.000000235 -0.000000803 0.000002766 6 7 -0.000000045 -0.000000254 -0.000001367 7 7 -0.000000342 0.000000458 0.000003743 8 7 0.000000009 -0.000000889 0.000005207 9 7 -0.000000476 0.000002138 -0.000000743 10 6 -0.000000092 0.000000115 0.000000179 11 6 0.000000142 -0.000000376 -0.000001523 12 6 0.000000186 -0.000001326 0.000001356 13 6 0.000000058 0.000000394 0.000000582 14 6 -0.000000152 0.000001115 -0.000002515 15 6 0.000000278 -0.000001039 -0.000001858 16 6 0.000000063 -0.000000634 -0.000000303 17 6 -0.000000505 0.000001888 0.000000488 18 6 0.000000470 -0.000001057 -0.000001510 19 6 -0.000000084 -0.000000381 -0.000000216 20 6 -0.000000486 0.000002221 0.000000708 21 6 0.000000126 -0.000001828 0.000003915 22 6 0.000000464 -0.000002764 -0.000002065 23 6 -0.000000144 0.000001026 0.000000640 24 6 -0.000000061 -0.000000459 -0.000001579 25 6 0.000000037 0.000000147 0.000004749 26 6 0.000000238 -0.000001298 -0.000001704 27 6 -0.000000119 0.000001031 -0.000000889 28 6 0.000000270 -0.000000582 -0.000001613 29 6 -0.000000438 0.000001727 -0.000000841 30 6 -0.000000306 0.000000850 -0.000001002 31 6 0.000000009 0.000001709 -0.000001100 32 1 0.000000264 -0.000001286 -0.000001842 33 1 0.000000238 -0.000001392 0.000001338 34 1 0.000000445 -0.000002302 0.000001023 35 1 -0.000000307 0.000001899 -0.000002290 36 1 -0.000000245 0.000001450 -0.000002571 37 1 0.000000005 0.000000642 -0.000003799 38 1 -0.000000320 0.000001397 0.000001735 39 1 -0.000000575 0.000002789 0.000000778 40 1 0.000000326 -0.000001274 -0.000000207 41 1 -0.000000674 0.000003381 0.000000964 42 1 0.000000448 -0.000002807 0.000003534 43 1 0.000000761 -0.000003587 -0.000002112 44 1 -0.000000423 0.000001172 0.000005893 45 1 0.000000571 -0.000002480 -0.000002062 46 1 -0.000000315 0.000001703 -0.000000756 47 1 0.000000317 -0.000001269 -0.000001792 48 1 -0.000000544 0.000002924 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005893 RMS 0.000001600 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 0.000000049 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= -3.09D-11 DEPred=-2.85D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.64751685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60921 0.39079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 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 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.279107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702338 2.570472 2 9 0 -3.564997 -1.114165 1.737630 3 9 0 -6.999098 -1.095565 -1.435143 4 8 0 -0.862144 0.280404 -1.255500 5 7 0 -2.126945 2.034446 0.725070 6 7 0 1.548479 -1.023542 0.234886 7 7 0 -1.823588 2.734432 -0.388047 8 7 0 -3.505500 3.733558 0.729312 9 7 0 8.645250 0.941884 -1.674423 10 6 0 -1.552604 -0.212120 -0.136555 11 6 0 -0.885705 -1.564381 0.263645 12 6 0 -1.427509 0.802200 1.023167 13 6 0 -3.028601 -0.454413 -0.474303 14 6 0 -0.803193 -2.516052 -0.930983 15 6 0 0.477800 -1.384748 0.873813 16 6 0 -3.962325 -0.889769 0.466352 17 6 0 -3.505768 -0.248703 -1.770253 18 6 0 2.649115 -0.969162 1.059427 19 6 0 -5.297604 -1.112379 0.175628 20 6 0 -4.837413 -0.458858 -2.113368 21 6 0 -3.131509 2.640544 1.374627 22 6 0 2.401410 -1.305539 2.367211 23 6 0 -5.712468 -0.887616 -1.128193 24 6 0 3.944251 -0.567406 0.492922 25 6 0 -2.680134 3.741450 -0.342084 26 6 0 5.121817 -0.587537 1.254824 27 6 0 4.012586 -0.151013 -0.844315 28 6 0 6.331143 -0.200213 0.703330 29 6 0 5.217092 0.237959 -1.407357 30 6 0 6.385646 0.216275 -0.634570 31 6 0 7.631334 0.616223 -1.208078 32 1 0 -1.529126 -2.009808 1.028758 33 1 0 -0.369366 1.031723 1.173156 34 1 0 -1.842806 0.403445 1.948682 35 1 0 -0.146163 -2.103355 -1.697942 36 1 0 -1.793761 -2.677189 -1.363964 37 1 0 -0.405026 -3.482876 -0.612474 38 1 0 -1.058664 1.234920 -1.317607 39 1 0 -2.798055 0.078632 -2.523535 40 1 0 -5.985817 -1.448916 0.941734 41 1 0 -5.195622 -0.296166 -3.123574 42 1 0 -3.545602 2.261307 2.298599 43 1 0 3.084232 -1.338170 3.204188 44 1 0 -2.700291 4.504339 -1.108301 45 1 0 5.100825 -0.914082 2.289256 46 1 0 3.102711 -0.136406 -1.433677 47 1 0 7.236271 -0.220368 1.300798 48 1 0 5.259435 0.559929 -2.442467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063952 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709492 3.119716 4.806278 7 N 5.921072 4.728922 6.523126 2.774725 1.349457 8 N 7.144561 4.951834 6.341176 4.780280 2.188015 9 N 9.346241 12.843659 15.778278 9.539580 11.090151 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661515 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387395 5.651920 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353353 4.133425 4.649723 21 C 5.945900 3.797041 6.067253 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127381 5.861580 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124445 5.184322 6.609308 25 C 7.062643 5.355855 6.576088 4.014755 2.087750 26 C 4.699992 8.716144 12.426205 6.546971 7.726576 27 C 4.971359 8.063118 11.067901 4.911027 6.703211 28 C 6.074219 9.991930 13.530337 7.470702 8.748338 29 C 6.288585 9.425724 12.288790 6.081281 7.855540 30 C 6.761531 10.315653 13.472683 7.274622 8.810140 31 C 8.186045 11.705950 14.731982 8.500247 10.048504 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267978 3.890441 7.435181 2.589533 2.072515 34 H 3.397285 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946724 6.931624 2.527982 5.188052 36 H 4.785274 3.898744 5.440784 3.102746 5.164744 37 H 3.825525 4.595563 7.061007 3.845090 5.932526 38 H 5.197546 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323010 3.850848 40 H 6.934187 2.570191 2.607899 5.836987 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850916 3.421824 6.093936 4.874068 2.130738 43 H 2.446363 6.812725 11.102062 6.171101 6.684081 44 H 7.997375 6.357250 7.067212 4.608913 3.128953 45 H 4.430974 8.685666 12.661445 7.039111 7.961228 46 H 4.901271 7.447922 10.147243 3.990684 6.059876 47 H 6.773856 10.846985 14.522295 8.507042 9.648081 48 H 7.112381 9.906887 12.410761 6.241855 8.171053 6 7 8 9 10 6 N 0.000000 7 N 5.087361 0.000000 8 N 6.958243 2.252903 0.000000 9 N 7.607399 10.698811 12.696932 0.000000 10 C 3.226932 2.969654 4.486859 10.377523 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579276 2.425268 3.605171 10.428661 1.545785 13 C 4.666531 3.410018 4.383517 11.818152 1.533410 14 C 3.019470 5.376203 7.008328 10.088761 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294068 4.653277 12.918545 2.574774 17 C 5.492392 3.693144 4.701726 12.209583 2.546597 18 C 1.376308 5.984718 7.752666 6.861462 4.433726 19 C 6.846916 5.213873 5.196279 14.214284 3.864318 20 C 6.827355 4.717729 5.237477 13.562335 3.841697 21 C 6.052010 2.196928 1.323246 12.283086 3.593648 22 C 2.313833 6.462462 7.935161 7.769894 4.806104 23 C 7.389033 5.365671 5.447594 14.484112 4.329446 24 C 2.452421 6.704194 8.605403 5.392098 5.544176 25 C 6.396812 1.322826 1.352472 11.742104 4.116343 26 C 3.741539 7.872303 9.663261 4.830548 6.828233 27 C 2.828039 6.526477 8.607427 4.831674 5.610347 28 C 4.875570 8.735152 10.594091 3.509015 7.928368 29 C 4.212728 7.539400 9.636814 3.509857 6.902630 30 C 5.068657 8.590309 10.586133 2.591064 7.965384 31 C 6.463134 9.723930 11.726053 1.162565 9.283266 32 H 3.327852 4.960026 6.081280 10.933325 2.142472 33 H 2.963544 2.729713 4.163201 9.454103 2.159293 34 H 4.058842 3.300632 3.916767 11.109281 2.193480 35 H 2.788124 5.285240 7.158649 9.303923 2.827150 36 H 4.057270 5.498995 6.957696 11.052919 2.764282 37 H 3.253079 6.381034 7.968076 10.129844 3.498754 38 H 3.782602 1.922947 4.052169 9.714893 1.932041 39 H 5.264602 3.544456 4.943680 11.507190 2.708017 40 H 7.579327 6.049204 5.749360 15.054180 4.727129 41 H 7.569097 5.295115 5.825798 13.971491 4.711786 42 H 6.403031 3.226026 2.152159 12.889633 4.002482 43 H 3.357720 7.319627 8.675944 7.741086 5.824844 44 H 7.100258 2.102367 2.149253 11.905162 4.950400 45 H 4.105067 8.272067 9.904686 5.631901 7.116560 46 H 2.446784 5.796851 7.957612 5.651584 4.833241 47 H 5.842280 9.678021 11.460618 3.491130 8.905638 48 H 4.842189 7.688844 9.846633 3.492781 7.233061 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914315 18 C 3.671853 4.444985 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823825 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429632 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176068 6.524920 24 C 4.937105 5.568912 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166602 6.699156 8.332881 6.603231 4.727325 27 C 5.217129 5.830157 7.057427 5.365878 4.119317 28 C 7.357796 7.829674 9.436961 7.676772 5.974429 29 C 6.579120 7.097643 8.327150 6.637420 5.504344 30 C 7.539898 8.008544 9.439467 7.696289 6.304057 31 C 8.914087 9.331435 10.738663 9.001620 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745090 39 H 3.758317 3.870536 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613510 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353308 6.867877 8.598611 6.913296 4.857711 46 H 4.563714 5.238316 6.214058 4.601250 3.711203 47 H 8.297503 8.728333 10.419854 8.653554 6.871319 48 H 7.042619 7.535551 8.578700 6.964316 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286968 6.822385 4.495998 4.968149 22 C 6.654566 7.289051 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792710 1.469597 9.263346 9.160904 25 C 4.872963 4.317714 7.249482 5.538848 5.043201 26 C 9.123303 9.148831 2.509596 10.488301 10.514158 27 C 8.115590 7.575787 2.480454 9.415102 8.945822 28 C 10.319259 10.143263 3.778282 11.676398 11.521168 29 C 9.436326 8.743959 3.759877 10.718587 10.103320 30 C 10.464982 9.967249 4.270427 11.786436 11.340180 31 C 11.810362 11.184774 5.698906 13.117170 12.547708 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623217 5.466240 5.743389 34 H 2.891723 4.125678 4.780395 4.168582 5.119715 35 H 4.551928 3.838217 4.086938 5.570426 4.988464 36 H 3.353744 2.998930 5.341285 4.134718 3.840106 37 H 4.532377 4.627626 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866010 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668796 4.780931 7.095491 4.354111 5.341678 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759224 4.866044 7.954520 6.319972 5.496433 45 H 9.244687 9.539171 2.743428 10.612920 10.879287 46 H 7.354754 6.617998 2.667358 8.608582 7.975683 47 H 11.249575 11.172447 4.654133 12.615852 12.549392 48 H 9.777715 8.828054 4.627650 11.004641 10.153451 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818871 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589388 7.946443 0.000000 26 C 8.862971 3.025482 11.097321 1.402697 9.064253 27 C 7.984647 3.773953 9.757040 1.402233 7.758608 28 C 9.902642 4.408293 12.201457 2.424119 9.891042 29 C 9.122007 4.955585 10.990912 2.424830 8.704909 30 C 10.024480 5.215433 12.158396 2.801035 9.731432 31 C 11.251979 6.620269 13.428513 4.229534 10.809411 32 H 4.930825 4.211480 4.838605 5.685552 6.023371 33 H 3.202863 3.816511 6.126076 4.650508 3.870171 34 H 2.644789 4.594471 5.109626 6.045811 4.134127 35 H 6.391992 4.863343 5.725939 4.887793 6.513149 36 H 6.129253 5.779494 4.314444 6.389366 6.559636 37 H 6.991320 4.636313 5.930453 5.351456 7.578925 38 H 3.677036 5.657201 5.118488 5.617434 3.140621 39 H 4.676564 7.271160 3.372597 7.414518 4.264841 40 H 5.005812 8.508709 2.162030 9.979216 6.286146 41 H 5.754880 9.427749 2.144408 9.833103 5.510599 42 H 1.081211 6.934987 5.133608 8.207313 3.148501 43 H 7.603480 1.080668 9.816031 2.946977 8.462063 44 H 3.134424 8.477100 6.176308 8.510961 1.081432 45 H 9.013503 2.728765 11.340500 2.164408 9.441464 46 H 7.379941 4.038000 8.852402 2.146097 7.047740 47 H 10.755517 5.068601 13.191477 3.407417 10.804173 48 H 9.450244 5.897565 11.144746 3.408387 8.807409 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137922 8.072444 7.516553 8.388427 33 H 5.725536 4.966946 6.828998 6.204646 7.040100 34 H 7.068908 6.511058 8.290280 7.818731 8.626450 35 H 6.226407 4.672849 7.165442 5.859241 7.012558 36 H 7.684394 6.353367 8.742035 7.592894 8.706713 37 H 6.512740 5.538083 7.608100 6.788569 7.732880 38 H 6.938090 5.278484 7.794424 6.355085 7.544662 39 H 8.800236 7.018358 9.686726 8.094062 9.376966 40 H 11.145382 10.239267 12.382391 11.570176 12.582158 41 H 11.211816 9.487212 12.145810 10.566708 11.856792 42 H 9.183111 8.533663 10.303109 9.726914 10.555345 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627925 8.173415 10.343192 8.998688 10.058139 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357877 3.258344 0.000000 34 H 9.988481 2.601624 1.779663 0.000000 35 H 8.253819 3.058795 4.256964 4.739252 0.000000 36 H 9.985153 2.498109 4.714013 4.523974 1.776346 37 H 9.041042 2.475312 4.855034 4.871367 1.774353 38 H 8.712683 4.031751 2.592359 3.460473 3.481579 39 H 10.525758 4.311676 4.524649 4.584619 3.532025 40 H 13.939631 4.492691 6.144238 4.648626 6.441874 41 H 13.001245 5.798416 6.596812 6.120344 5.549360 42 H 11.829073 4.890920 3.587056 2.544329 6.824867 43 H 6.630526 5.144577 4.654979 5.374498 5.920460 44 H 11.039469 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837084 5.912260 7.075725 6.696492 46 H 4.596277 5.570201 4.496157 6.015807 3.807087 47 H 2.674027 8.950323 7.709069 9.123516 8.187700 48 H 2.674469 8.045962 6.706618 8.351558 6.071894 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939457 6.139852 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298834 42 H 6.393126 7.164719 4.507247 5.345641 4.643436 43 H 6.815850 5.598357 6.650640 8.331594 9.348624 44 H 7.243032 8.325244 3.664403 4.647508 7.102012 45 H 7.999367 6.732988 7.454326 9.302728 11.181033 46 H 5.516873 4.917058 4.383042 6.004422 9.485073 47 H 9.730283 8.526077 8.819289 10.742562 13.283896 48 H 7.835156 7.195781 6.452853 8.072260 11.914024 41 42 43 44 45 41 H 0.000000 42 H 6.217974 0.000000 43 H 10.472934 7.598094 0.000000 44 H 5.773461 4.165658 9.284029 0.000000 45 H 11.648921 9.211073 2.254683 10.087620 0.000000 46 H 8.470160 7.992433 4.791072 7.437555 4.296215 47 H 13.195938 11.108695 4.702319 11.263298 2.453247 48 H 10.512137 10.144016 6.341845 8.983074 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500762640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002917 -0.000002080 2 9 0.000000476 -0.000002129 -0.000000303 3 9 -0.000000211 0.000001405 0.000000454 4 8 -0.000000290 0.000001390 0.000000590 5 7 0.000000217 -0.000000816 0.000002654 6 7 -0.000000021 -0.000000237 -0.000001462 7 7 -0.000000358 0.000000430 0.000003741 8 7 -0.000000070 -0.000000773 0.000005146 9 7 -0.000000454 0.000002169 -0.000000768 10 6 0.000000080 0.000000100 0.000000234 11 6 0.000000173 -0.000000356 -0.000001453 12 6 0.000000172 -0.000001197 0.000001358 13 6 0.000000034 0.000000426 0.000000375 14 6 -0.000000122 0.000001001 -0.000002580 15 6 0.000000256 -0.000001020 -0.000001572 16 6 -0.000000100 -0.000000744 0.000000014 17 6 -0.000000529 0.000001899 0.000000414 18 6 0.000000249 -0.000001172 -0.000001525 19 6 0.000000050 -0.000000360 -0.000000121 20 6 -0.000000599 0.000002182 0.000000766 21 6 0.000000254 -0.000001882 0.000003979 22 6 0.000000535 -0.000002695 -0.000001876 23 6 -0.000000109 0.000001094 0.000000439 24 6 0.000000040 -0.000000447 -0.000001564 25 6 0.000000065 0.000000061 0.000004868 26 6 0.000000462 -0.000001306 -0.000001637 27 6 -0.000000078 0.000001149 -0.000001145 28 6 0.000000257 -0.000000561 -0.000001766 29 6 -0.000000209 0.000001751 -0.000000677 30 6 -0.000000228 0.000000910 -0.000001152 31 6 -0.000000371 0.000001564 -0.000000886 32 1 0.000000282 -0.000001250 -0.000001854 33 1 0.000000220 -0.000001393 0.000001356 34 1 0.000000422 -0.000002335 0.000001007 35 1 -0.000000308 0.000001920 -0.000002282 36 1 -0.000000248 0.000001474 -0.000002562 37 1 -0.000000029 0.000000669 -0.000003790 38 1 -0.000000347 0.000001455 0.000001764 39 1 -0.000000531 0.000002774 0.000000816 40 1 0.000000300 -0.000001279 -0.000000203 41 1 -0.000000665 0.000003378 0.000000962 42 1 0.000000414 -0.000002765 0.000003549 43 1 0.000000797 -0.000003581 -0.000002120 44 1 -0.000000427 0.000001171 0.000005881 45 1 0.000000538 -0.000002511 -0.000002061 46 1 -0.000000342 0.000001717 -0.000000737 47 1 0.000000278 -0.000001300 -0.000001788 48 1 -0.000000593 0.000002936 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005881 RMS 0.000001601 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 0.000000049 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=-1.28D-11 R= 7.11D-01 Trust test= 7.11D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.75977198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44161 0.55839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 -0.00000 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-0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 -0.00000 0.00000 -0.00000 3.13810 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 0.00000 0.00000 0.01069 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.607224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702343 2.570474 2 9 0 -3.564997 -1.114158 1.737634 3 9 0 -6.999099 -1.095564 -1.435138 4 8 0 -0.862143 0.280396 -1.255503 5 7 0 -2.126940 2.034447 0.725062 6 7 0 1.548477 -1.023544 0.234889 7 7 0 -1.823583 2.734427 -0.388058 8 7 0 -3.505490 3.733562 0.729300 9 7 0 8.645243 0.941902 -1.674418 10 6 0 -1.552603 -0.212123 -0.136556 11 6 0 -0.885706 -1.564384 0.263649 12 6 0 -1.427506 0.802200 1.023163 13 6 0 -3.028601 -0.454415 -0.474302 14 6 0 -0.803196 -2.516059 -0.930976 15 6 0 0.477799 -1.384751 0.873815 16 6 0 -3.962325 -0.889765 0.466355 17 6 0 -3.505768 -0.248709 -1.770253 18 6 0 2.649114 -0.969165 1.059428 19 6 0 -5.297605 -1.112375 0.175632 20 6 0 -4.837413 -0.458863 -2.113367 21 6 0 -3.131502 2.640550 1.374619 22 6 0 2.401410 -1.305544 2.367212 23 6 0 -5.712469 -0.887616 -1.128190 24 6 0 3.944250 -0.567406 0.492923 25 6 0 -2.680127 3.741448 -0.342098 26 6 0 5.121820 -0.587563 1.254817 27 6 0 4.012578 -0.150985 -0.844305 28 6 0 6.331145 -0.200234 0.703324 29 6 0 5.217083 0.237992 -1.407346 30 6 0 6.385641 0.216284 -0.634567 31 6 0 7.631328 0.616237 -1.208075 32 1 0 -1.529128 -2.009808 1.028763 33 1 0 -0.369362 1.031722 1.173151 34 1 0 -1.842804 0.403449 1.948680 35 1 0 -0.146165 -2.103365 -1.697937 36 1 0 -1.793764 -2.677196 -1.363957 37 1 0 -0.405031 -3.482882 -0.612465 38 1 0 -1.058662 1.234912 -1.317613 39 1 0 -2.798055 0.078622 -2.523536 40 1 0 -5.985819 -1.448908 0.941739 41 1 0 -5.195623 -0.296175 -3.123573 42 1 0 -3.545593 2.261318 2.298592 43 1 0 3.084233 -1.338174 3.204189 44 1 0 -2.700283 4.504335 -1.108317 45 1 0 5.100832 -0.914132 2.289241 46 1 0 3.102700 -0.136359 -1.433661 47 1 0 7.236277 -0.220408 1.300785 48 1 0 5.259421 0.559984 -2.442449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600771 4.267208 6.291880 0.000000 5 N 5.063958 3.606525 6.180725 2.932412 0.000000 6 N 2.560063 5.330485 8.709491 3.119714 4.806273 7 N 5.921077 4.728921 6.523126 2.774725 1.349457 8 N 7.144567 4.951834 6.341179 4.780280 2.188015 9 N 9.346241 12.843654 15.778275 9.539574 11.090135 10 C 3.853433 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661520 2.958339 6.378668 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088319 6.376613 2.815839 5.020146 15 C 1.747397 4.142898 7.830638 3.016978 4.300896 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250055 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252693 9.966285 4.387395 5.651918 19 C 6.530858 2.332763 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945906 3.797042 6.067255 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127382 5.861583 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631319 11.124443 5.184320 6.609302 25 C 7.062649 5.355855 6.576088 4.014754 2.087749 26 C 4.699993 8.716146 12.426206 6.546974 7.726583 27 C 4.971359 8.063111 11.067897 4.911016 6.703186 28 C 6.074219 9.991931 13.530337 7.470703 8.748341 29 C 6.288585 9.425717 12.288785 6.081270 7.855514 30 C 6.761531 10.315649 13.472681 7.274617 8.810128 31 C 8.186045 11.705946 14.731979 8.500241 10.048489 32 H 2.768401 2.334406 6.068544 3.302691 4.099464 33 H 3.267984 3.890441 7.435181 2.589533 2.072515 34 H 3.397291 2.305130 6.347018 3.353151 2.058671 35 H 4.379790 4.946725 6.931625 2.527981 5.188052 36 H 4.785272 3.898746 5.440784 3.102745 5.164744 37 H 3.825521 4.595564 7.061007 3.845089 5.932526 38 H 5.197550 4.597214 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323010 3.850849 40 H 6.934188 2.570191 2.607898 5.836986 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446155 42 H 5.850921 3.421825 6.093939 4.874069 2.130738 43 H 2.446363 6.812726 11.102063 6.171103 6.684084 44 H 7.997381 6.357250 7.067213 4.608913 3.128953 45 H 4.430974 8.685671 12.661447 7.039118 7.961248 46 H 4.901270 7.447911 10.147236 3.990665 6.059836 47 H 6.773856 10.846988 14.522296 8.507045 9.648091 48 H 7.112380 9.906877 12.410755 6.241840 8.171016 6 7 8 9 10 6 N 0.000000 7 N 5.087357 0.000000 8 N 6.958238 2.252903 0.000000 9 N 7.607399 10.698794 12.696911 0.000000 10 C 3.226929 2.969654 4.486859 10.377517 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579272 2.425268 3.605171 10.428649 1.545785 13 C 4.666530 3.410017 4.383518 11.818147 1.533410 14 C 3.019471 5.376203 7.008329 10.088766 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294067 4.653278 12.918541 2.574774 17 C 5.492390 3.693144 4.701728 12.209579 2.546597 18 C 1.376308 5.984716 7.752662 6.861462 4.433725 19 C 6.846915 5.213872 5.196280 14.214280 3.864318 20 C 6.827354 4.717729 5.237480 13.562332 3.841697 21 C 6.052005 2.196928 1.323246 12.283068 3.593649 22 C 2.313833 6.462465 7.935163 7.769893 4.806105 23 C 7.389032 5.365671 5.447596 14.484108 4.329446 24 C 2.452421 6.704187 8.605395 5.392098 5.544174 25 C 6.396807 1.322826 1.352472 11.742084 4.116343 26 C 3.741539 7.872311 9.663269 4.830548 6.828235 27 C 2.828040 6.526449 8.607397 4.831674 5.610338 28 C 4.875570 8.735155 10.594093 3.509015 7.928368 29 C 4.212728 7.539371 9.636781 3.509857 6.902620 30 C 5.068657 8.590296 10.586116 2.591064 7.965380 31 C 6.463134 9.723914 11.726034 1.162565 9.283261 32 H 3.327853 4.960025 6.081281 10.933325 2.142472 33 H 2.963539 2.729714 4.163201 9.454090 2.159292 34 H 4.058839 3.300632 3.916767 11.109271 2.193480 35 H 2.788125 5.285239 7.158649 9.303928 2.827150 36 H 4.057271 5.498994 6.957697 11.052924 2.764282 37 H 3.253083 6.381034 7.968077 10.129853 3.498754 38 H 3.782599 1.922946 4.052169 9.714883 1.932041 39 H 5.264600 3.544456 4.943682 11.507186 2.708017 40 H 7.579326 6.049203 5.749361 15.054176 4.727130 41 H 7.569096 5.295115 5.825801 13.971487 4.711786 42 H 6.403026 3.226026 2.152160 12.889615 4.002483 43 H 3.357720 7.319631 8.675946 7.741085 5.824846 44 H 7.100253 2.102367 2.149252 11.905140 4.950400 45 H 4.105066 8.272089 9.904709 5.631901 7.116566 46 H 2.446786 5.796806 7.957566 5.651584 4.833225 47 H 5.842280 9.678032 11.460630 3.491130 8.905641 48 H 4.842190 7.688802 9.846586 3.492781 7.233047 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444983 5.903705 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801622 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606647 6.109614 5.429632 22 C 3.911152 4.572707 6.187378 4.755301 2.436552 23 C 5.068813 5.083769 2.796136 5.176068 6.524920 24 C 4.937105 5.568907 7.040521 5.325690 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699162 8.332883 6.603226 4.727325 27 C 5.217130 5.830138 7.057419 5.365889 4.119318 28 C 7.357796 7.829676 9.436961 7.676770 5.974429 29 C 6.579120 7.097624 8.327142 6.637430 5.504344 30 C 7.539898 8.008535 9.439464 7.696293 6.304057 31 C 8.914087 9.331424 10.738659 9.001625 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235409 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612972 6.464293 41 H 5.626456 5.709690 3.426319 5.387837 7.025086 42 H 5.084485 2.870895 3.915537 6.385467 5.613510 43 H 4.945540 5.449208 7.188816 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353306 6.867892 8.598616 6.913285 4.857710 46 H 4.563715 5.238286 6.214046 4.601270 3.711203 47 H 8.297502 8.728341 10.419856 8.653548 6.871319 48 H 7.042620 7.535525 8.578690 6.964332 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638461 6.812395 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738761 4.286970 6.822382 4.496000 4.968152 22 C 6.654567 7.289051 1.372883 8.007195 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913188 7.792708 1.469597 9.263344 9.160902 25 C 4.872963 4.317715 7.249479 5.538848 5.043202 26 C 9.123305 9.148833 2.509596 10.488302 10.514159 27 C 8.115584 7.575781 2.480454 9.415097 8.945817 28 C 10.319260 10.143263 3.778282 11.676398 11.521168 29 C 9.436320 8.743953 3.759877 10.718581 10.103315 30 C 10.464979 9.967245 4.270427 11.786433 11.340177 31 C 11.810358 11.184770 5.698906 13.117167 12.547705 32 H 2.737014 3.852670 4.305994 3.966691 4.819041 33 H 4.135343 4.487780 3.623214 5.466240 5.743389 34 H 2.891723 4.125678 4.780393 4.168582 5.119716 35 H 4.551929 3.838217 4.086938 5.570427 4.988464 36 H 3.353745 2.998930 5.341285 4.134719 3.840106 37 H 4.532378 4.627626 4.294392 5.493422 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668799 4.780934 7.095487 4.354114 5.341682 43 H 7.573031 8.328273 2.219346 8.915064 9.581340 44 H 5.759224 4.866045 7.954518 6.319971 5.496434 45 H 9.244692 9.539174 2.743427 10.612923 10.879290 46 H 7.354744 6.617988 2.667358 8.608574 7.975676 47 H 11.249578 11.172449 4.654133 12.615854 12.549394 48 H 9.777706 8.828045 4.627650 11.004633 10.153443 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037201 8.844633 0.000000 24 C 7.818863 2.537353 9.797078 0.000000 25 C 2.088739 7.657317 5.589389 7.946436 0.000000 26 C 8.862978 3.025483 11.097322 1.402697 9.064261 27 C 7.984620 3.773952 9.757036 1.402233 7.758578 28 C 9.902644 4.408293 12.201457 2.424119 9.891045 29 C 9.121978 4.955584 10.990906 2.424829 8.704877 30 C 10.024465 5.215433 12.158393 2.801035 9.731416 31 C 11.251962 6.620269 13.428509 4.229534 10.809392 32 H 4.930826 4.211480 4.838605 5.685552 6.023371 33 H 3.202863 3.816514 6.126077 4.650502 3.870171 34 H 2.644789 4.594472 5.109626 6.045806 4.134127 35 H 6.391992 4.863342 5.725940 4.887794 6.513148 36 H 6.129254 5.779493 4.314444 6.389368 6.559636 37 H 6.991321 4.636311 5.930453 5.351460 7.578925 38 H 3.677036 5.657204 5.118488 5.617430 3.140621 39 H 4.676567 7.271160 3.372597 7.414516 4.264842 40 H 5.005814 8.508709 2.162030 9.979215 6.286146 41 H 5.754883 9.427749 2.144408 9.833101 5.510601 42 H 1.081211 6.934988 5.133611 8.207306 3.148502 43 H 7.603482 1.080668 9.816032 2.946977 8.462066 44 H 3.134424 8.477102 6.176309 8.510954 1.081432 45 H 9.013524 2.728766 11.340503 2.164407 9.441488 46 H 7.379900 4.037999 8.852395 2.146097 7.047693 47 H 10.755527 5.068602 13.191478 3.407417 10.804185 48 H 9.450204 5.897564 11.144738 3.408386 8.807361 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137924 8.072444 7.516555 8.388428 33 H 5.725542 4.966923 6.829000 6.204623 7.040089 34 H 7.068913 6.511041 8.290282 7.818714 8.626442 35 H 6.226402 4.672860 7.165438 5.859252 7.012562 36 H 7.684390 6.353376 8.742032 7.592903 8.706716 37 H 6.512733 5.538101 7.608097 6.788587 7.732887 38 H 6.938095 5.278466 7.794426 6.355068 7.544654 39 H 8.800237 7.018351 9.686727 8.094055 9.376963 40 H 11.145383 10.239262 12.382391 11.570170 12.582155 41 H 11.211816 9.487207 12.145810 10.566703 11.856789 42 H 9.183117 8.533637 10.303110 9.726887 10.555331 43 H 2.918086 4.319902 4.253430 5.319738 5.296384 44 H 9.627934 8.173383 10.343195 8.998654 10.058123 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357865 3.258345 0.000000 34 H 9.988471 2.601624 1.779663 0.000000 35 H 8.253824 3.058795 4.256963 4.739252 0.000000 36 H 9.985157 2.498109 4.714012 4.523974 1.776346 37 H 9.041050 2.475312 4.855034 4.871367 1.774353 38 H 8.712674 4.031751 2.592359 3.460473 3.481579 39 H 10.525754 4.311675 4.524649 4.584619 3.532025 40 H 13.939627 4.492691 6.144238 4.648626 6.441875 41 H 13.001242 5.798415 6.596813 6.120345 5.549360 42 H 11.829057 4.890921 3.587056 2.544329 6.824867 43 H 6.630525 5.144577 4.654981 5.374500 5.920459 44 H 11.039449 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837081 5.912278 7.075739 6.696480 46 H 4.596277 5.570203 4.496120 6.015781 3.807109 47 H 2.674027 8.950322 7.709077 9.123523 8.187693 48 H 2.674469 8.045964 6.706587 8.351534 6.071911 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154006 4.697134 2.411793 0.000000 40 H 4.939458 6.139853 6.048506 4.950082 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393128 7.164721 4.507247 5.345643 4.643439 43 H 6.815849 5.598355 6.650643 8.331595 9.348625 44 H 7.243031 8.325244 3.664403 4.647509 7.102012 45 H 7.999357 6.732971 7.454338 9.302731 11.181036 46 H 5.516889 4.917088 4.383011 6.004411 9.485066 47 H 9.730277 8.526069 8.819296 10.742564 13.283898 48 H 7.835171 7.195806 6.452826 8.072250 11.914017 41 42 43 44 45 41 H 0.000000 42 H 6.217977 0.000000 43 H 10.472935 7.598095 0.000000 44 H 5.773462 4.165658 9.284032 0.000000 45 H 11.648923 9.211094 2.254687 10.087645 0.000000 46 H 8.470154 7.992394 4.791070 7.437506 4.296215 47 H 13.195939 11.108704 4.702320 11.263311 2.453247 48 H 10.512130 10.143978 6.341843 8.983023 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502587807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3584 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3178 620. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002933 -0.000001979 2 9 0.000000447 -0.000002130 -0.000000335 3 9 -0.000000349 0.000001381 0.000000419 4 8 -0.000000277 0.000001389 0.000000625 5 7 0.000000042 -0.000000935 0.000003029 6 7 0.000000141 -0.000000232 -0.000001413 7 7 -0.000000116 0.000000341 0.000003602 8 7 0.000000066 -0.000001055 0.000005210 9 7 -0.000000399 0.000002169 -0.000000794 10 6 -0.000000096 0.000000050 0.000000213 11 6 0.000000065 -0.000000337 -0.000001517 12 6 0.000000223 -0.000001286 0.000001312 13 6 -0.000000132 0.000000416 0.000000278 14 6 -0.000000140 0.000001011 -0.000002597 15 6 0.000000246 -0.000001017 -0.000001600 16 6 0.000000204 -0.000000640 -0.000000148 17 6 -0.000000326 0.000001883 0.000000700 18 6 0.000000308 -0.000001132 -0.000001615 19 6 0.000000082 -0.000000407 0.000000075 20 6 -0.000000435 0.000002252 0.000000637 21 6 0.000000230 -0.000001653 0.000003772 22 6 0.000000584 -0.000002653 -0.000001969 23 6 -0.000000234 0.000001069 0.000000416 24 6 0.000000140 -0.000000467 -0.000001430 25 6 -0.000000257 0.000000356 0.000004990 26 6 0.000000250 -0.000001285 -0.000001764 27 6 -0.000000213 0.000001042 -0.000000927 28 6 0.000000142 -0.000000639 -0.000001511 29 6 -0.000000358 0.000001748 -0.000000844 30 6 -0.000000137 0.000000903 -0.000001098 31 6 -0.000000260 0.000001617 -0.000000951 32 1 0.000000312 -0.000001251 -0.000001852 33 1 0.000000245 -0.000001363 0.000001368 34 1 0.000000436 -0.000002298 0.000000971 35 1 -0.000000319 0.000001908 -0.000002265 36 1 -0.000000206 0.000001478 -0.000002543 37 1 -0.000000021 0.000000660 -0.000003790 38 1 -0.000000338 0.000001450 0.000001752 39 1 -0.000000591 0.000002765 0.000000833 40 1 0.000000261 -0.000001299 -0.000000185 41 1 -0.000000708 0.000003381 0.000000928 42 1 0.000000476 -0.000002746 0.000003440 43 1 0.000000770 -0.000003582 -0.000002139 44 1 -0.000000393 0.000001157 0.000005858 45 1 0.000000555 -0.000002457 -0.000002119 46 1 -0.000000311 0.000001705 -0.000000767 47 1 0.000000311 -0.000001265 -0.000001794 48 1 -0.000000564 0.000002931 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000025 Search for a local minimum. Step number 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= 9.55D-12 DEPred=-9.61D-12 R=-9.94D-01 Trust test=-9.94D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-9.60774388D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 -0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 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2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 0.00001 0.00001 3.13422 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 -0.00000 -0.00000 3.10425 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00000 -0.00000 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3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000041 0.000004 NO Predicted change in Energy=-9.340243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702323 2.570472 2 9 0 -3.564999 -1.114176 1.737624 3 9 0 -6.999093 -1.095568 -1.435156 4 8 0 -0.862144 0.280419 -1.255492 5 7 0 -2.126956 2.034445 0.725085 6 7 0 1.548482 -1.023539 0.234883 7 7 0 -1.823599 2.734439 -0.388027 8 7 0 -3.505520 3.733549 0.729332 9 7 0 8.645260 0.941852 -1.674434 10 6 0 -1.552605 -0.212114 -0.136552 11 6 0 -0.885703 -1.564375 0.263642 12 6 0 -1.427515 0.802200 1.023177 13 6 0 -3.028600 -0.454409 -0.474304 14 6 0 -0.803188 -2.516040 -0.930991 15 6 0 0.477802 -1.384741 0.873810 16 6 0 -3.962325 -0.889773 0.466347 17 6 0 -3.505765 -0.248693 -1.770254 18 6 0 2.649117 -0.969156 1.059425 19 6 0 -5.297603 -1.112387 0.175618 20 6 0 -4.837409 -0.458850 -2.113373 21 6 0 -3.131526 2.640534 1.374642 22 6 0 2.401410 -1.305527 2.367210 23 6 0 -5.712464 -0.887617 -1.128202 24 6 0 3.944255 -0.567406 0.492920 25 6 0 -2.680150 3.741452 -0.342061 26 6 0 5.121814 -0.587500 1.254833 27 6 0 4.012598 -0.151057 -0.844331 28 6 0 6.331141 -0.200185 0.703337 29 6 0 5.217106 0.237906 -1.407375 30 6 0 6.385653 0.216258 -0.634577 31 6 0 7.631343 0.616198 -1.208088 32 1 0 -1.529122 -2.009808 1.028752 33 1 0 -0.369373 1.031727 1.173169 34 1 0 -1.842813 0.403438 1.948689 35 1 0 -0.146161 -2.103337 -1.697949 36 1 0 -1.793756 -2.677179 -1.363972 37 1 0 -0.405017 -3.482864 -0.612488 38 1 0 -1.058667 1.234935 -1.317594 39 1 0 -2.798053 0.078649 -2.523533 40 1 0 -5.985816 -1.448931 0.941721 41 1 0 -5.195617 -0.296153 -3.123579 42 1 0 -3.545619 2.261289 2.298610 43 1 0 3.084232 -1.338159 3.204188 44 1 0 -2.700309 4.504346 -1.108273 45 1 0 5.100815 -0.914007 2.289276 46 1 0 3.102729 -0.136478 -1.433701 47 1 0 7.236264 -0.220310 1.300814 48 1 0 5.259456 0.559841 -2.442496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600761 4.267207 6.291881 0.000000 5 N 5.063941 3.606524 6.180723 2.932412 0.000000 6 N 2.560063 5.330490 8.709492 3.119718 4.806288 7 N 5.921060 4.728922 6.523126 2.774726 1.349457 8 N 7.144550 4.951831 6.341170 4.780279 2.188015 9 N 9.346242 12.843668 15.778280 9.539588 11.090180 10 C 3.853425 2.894128 5.668429 1.404048 2.473727 11 C 2.831030 3.090943 6.362329 2.389893 3.834728 12 C 3.661505 2.958338 6.378668 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906181 14 C 3.915807 4.088315 6.376610 2.815841 5.020146 15 C 1.747397 4.142900 7.830639 3.016976 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250051 3.613554 3.610100 2.744754 3.652472 18 C 2.535535 6.252697 9.966287 4.387395 5.651926 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945890 3.797038 6.067248 4.199743 1.341055 22 C 1.710911 6.002585 10.142560 5.127376 5.861577 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631326 11.124446 5.184325 6.609322 25 C 7.062632 5.355854 6.576084 4.014754 2.087750 26 C 4.699993 8.716145 12.426204 6.546966 7.726570 27 C 4.971360 8.063130 11.067905 4.911042 6.703254 28 C 6.074220 9.991932 13.530336 7.470699 8.748340 29 C 6.288586 9.425737 12.288794 6.081296 7.855583 30 C 6.761532 10.315661 13.472685 7.274628 8.810164 31 C 8.186046 11.705959 14.731984 8.500254 10.048531 32 H 2.768402 2.334405 6.068546 3.302691 4.099463 33 H 3.267966 3.890441 7.435181 2.589532 2.072515 34 H 3.397276 2.305130 6.347019 3.353151 2.058671 35 H 4.379798 4.946721 6.931618 2.527982 5.188052 36 H 4.785278 3.898740 5.440780 3.102750 5.164744 37 H 3.825534 4.595562 7.061006 3.845090 5.932526 38 H 5.197537 4.597214 6.382297 0.976513 2.439876 39 H 6.458067 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570190 2.607899 5.836986 5.203041 41 H 8.351359 5.192241 2.596606 4.754069 5.446153 42 H 5.850905 3.421819 6.093930 4.874067 2.130738 43 H 2.446362 6.812727 11.102063 6.171096 6.684077 44 H 7.997364 6.357249 7.067209 4.608913 3.128953 45 H 4.430974 8.685662 12.661443 7.039099 7.961202 46 H 4.901271 7.447938 10.147249 3.990712 6.059940 47 H 6.773856 10.846985 14.522293 8.507035 9.648071 48 H 7.112381 9.906903 12.410766 6.241878 8.171114 6 7 8 9 10 6 N 0.000000 7 N 5.087371 0.000000 8 N 6.958254 2.252903 0.000000 9 N 7.607399 10.698842 12.696973 0.000000 10 C 3.226936 2.969655 4.486857 10.377532 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579286 2.425268 3.605171 10.428682 1.545785 13 C 4.666534 3.410017 4.383513 11.818158 1.533410 14 C 3.019466 5.376204 7.008326 10.088751 2.549673 15 C 1.298094 4.884294 6.487266 8.866451 2.553124 16 C 5.517287 4.294067 4.653272 12.918552 2.574773 17 C 5.492393 3.693144 4.701721 12.209587 2.546597 18 C 1.376308 5.984724 7.752674 6.861462 4.433728 19 C 6.846918 5.213873 5.196273 14.214289 3.864318 20 C 6.827355 4.717728 5.237472 13.562337 3.841697 21 C 6.052020 2.196928 1.323246 12.283122 3.593647 22 C 2.313833 6.462457 7.935159 7.769895 4.806102 23 C 7.389034 5.365671 5.447588 14.484115 4.329446 24 C 2.452421 6.704207 8.605420 5.392099 5.544181 25 C 6.396822 1.322826 1.352472 11.742142 4.116342 26 C 3.741541 7.872294 9.663255 4.830548 6.828230 27 C 2.828038 6.526522 8.607478 4.831675 5.610362 28 C 4.875571 8.735152 10.594094 3.509015 7.928367 29 C 4.212726 7.539448 9.636869 3.509857 6.902645 30 C 5.068657 8.590334 10.586164 2.591064 7.965392 31 C 6.463134 9.723958 11.726090 1.162565 9.283275 32 H 3.327852 4.960025 6.081278 10.933324 2.142473 33 H 2.963556 2.729713 4.163202 9.454128 2.159293 34 H 4.058851 3.300632 3.916767 11.109302 2.193480 35 H 2.788121 5.285241 7.158647 9.303914 2.827149 36 H 4.057267 5.498997 6.957693 11.052911 2.764283 37 H 3.253071 6.381035 7.968075 10.129825 3.498754 38 H 3.782607 1.922948 4.052168 9.714908 1.932041 39 H 5.264602 3.544455 4.943676 11.507193 2.708018 40 H 7.579328 6.049203 5.749354 15.054185 4.727129 41 H 7.569097 5.295114 5.825792 13.971491 4.711786 42 H 6.403041 3.226026 2.152160 12.889668 4.002479 43 H 3.357720 7.319622 8.675941 7.741088 5.824842 44 H 7.100268 2.102367 2.149252 11.905202 4.950400 45 H 4.105070 8.272039 9.904656 5.631900 7.116551 46 H 2.446781 5.796922 7.957686 5.651584 4.833265 47 H 5.842281 9.678008 11.460607 3.491130 8.905634 48 H 4.842187 7.688913 9.846711 3.492782 7.233081 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818041 4.486173 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444991 5.903708 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823826 20 C 4.742190 4.801621 2.440974 4.680277 6.167009 21 C 4.894824 2.531137 3.606642 6.109611 5.429634 22 C 3.911152 4.572702 6.187376 4.755304 2.436552 23 C 5.068812 5.083768 2.796137 5.176065 6.524920 24 C 4.937105 5.568923 7.040526 5.325684 3.581817 25 C 5.633712 3.474503 4.212381 6.559423 6.142383 26 C 6.166603 6.699152 8.332879 6.603237 4.727326 27 C 5.217128 5.830190 7.057437 5.365860 4.119316 28 C 7.357797 7.829676 9.436961 7.676775 5.974430 29 C 6.579118 7.097676 8.327160 6.637402 5.504343 30 C 7.539898 8.008562 9.439472 7.696281 6.304057 31 C 8.914087 9.331455 10.738669 9.001611 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578108 34 H 2.761835 1.089980 2.830705 4.230452 3.120609 35 H 2.164542 4.181930 3.539029 1.090978 2.742199 36 H 2.170719 4.235409 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093039 2.718560 38 H 3.219683 2.408841 2.728672 3.779490 3.745089 39 H 3.758318 3.870536 2.129939 3.639792 4.941121 40 H 5.146287 5.084519 3.426270 5.612967 6.464294 41 H 5.626456 5.709689 3.426319 5.387835 7.025085 42 H 5.084482 2.870895 3.915530 6.385462 5.613512 43 H 4.945540 5.449202 7.188813 5.796477 3.496614 44 H 6.481074 4.457462 5.009884 7.274360 6.979283 45 H 6.353312 6.867858 8.598605 6.913312 4.857714 46 H 4.563710 5.238366 6.214074 4.601219 3.711201 47 H 8.297504 8.728326 10.419851 8.653561 6.871320 48 H 7.042616 7.535595 8.578715 6.964290 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812395 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738756 4.286964 6.822393 4.495994 4.968145 22 C 6.654566 7.289049 1.372883 8.007195 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913193 7.792711 1.469597 9.263348 9.160904 25 C 4.872960 4.317711 7.249488 5.538845 5.043198 26 C 9.123302 9.148828 2.509596 10.488301 10.514156 27 C 8.115600 7.575794 2.480454 9.415110 8.945827 28 C 10.319260 10.143261 3.778282 11.676399 11.521166 29 C 9.436337 8.743967 3.759877 10.718595 10.103325 30 C 10.464988 9.967251 4.270427 11.786440 11.340182 31 C 11.810368 11.184777 5.698906 13.117175 12.547710 32 H 2.737015 3.852672 4.305994 3.966692 4.819043 33 H 4.135343 4.487780 3.623224 5.466240 5.743389 34 H 2.891724 4.125679 4.780401 4.168583 5.119716 35 H 4.551924 3.838212 4.086938 5.570421 4.988458 36 H 3.353740 2.998931 5.341284 4.134713 3.840105 37 H 4.532377 4.627626 4.294386 5.493421 5.571662 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152477 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668791 4.780926 7.095499 4.354105 5.341673 43 H 7.573030 8.328270 2.219346 8.915064 9.581337 44 H 5.759222 4.866042 7.954527 6.319969 5.496430 45 H 9.244683 9.539165 2.743429 10.612917 10.879282 46 H 7.354768 6.618010 2.667357 8.608594 7.975692 47 H 11.249574 11.172442 4.654133 12.615851 12.549388 48 H 9.777728 8.828065 4.627650 11.004651 10.153458 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037194 8.844632 0.000000 24 C 7.818887 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589385 7.946458 0.000000 26 C 8.862966 3.025482 11.097320 1.402697 9.064245 27 C 7.984693 3.773954 9.757046 1.402233 7.758659 28 C 9.902646 4.408293 12.201456 2.424119 9.891043 29 C 9.122056 4.955586 10.990917 2.424830 8.704964 30 C 10.024508 5.215434 12.158398 2.801036 9.731462 31 C 11.252012 6.620271 13.428516 4.229534 10.809445 32 H 4.930823 4.211480 4.838607 5.685552 6.023370 33 H 3.202864 3.816508 6.126076 4.650522 3.870171 34 H 2.644789 4.594469 5.109627 6.045821 4.134127 35 H 6.391989 4.863347 5.725934 4.887790 6.513148 36 H 6.129250 5.779495 4.314440 6.389363 6.559636 37 H 6.991318 4.636316 5.930453 5.351447 7.578925 38 H 3.677035 5.657196 5.118488 5.617439 3.140621 39 H 4.676561 7.271157 3.372597 7.414518 4.264838 40 H 5.005808 8.508710 2.162030 9.979219 6.286143 41 H 5.754875 9.427747 2.144408 9.833102 5.510596 42 H 1.081211 6.934987 5.133602 8.207329 3.148502 43 H 7.603478 1.080668 9.816031 2.946978 8.462058 44 H 3.134424 8.477095 6.176305 8.510976 1.081432 45 H 9.013476 2.728764 11.340497 2.164408 9.441433 46 H 7.380008 4.038001 8.852411 2.146097 7.047816 47 H 10.755508 5.068601 13.191474 3.407417 10.804160 48 H 9.450312 5.897567 11.144753 3.408387 8.807487 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072445 7.516551 8.388426 33 H 5.725530 4.966987 6.829000 6.204685 7.040122 34 H 7.068905 6.511088 8.290283 7.818761 8.626468 35 H 6.226415 4.672830 7.165446 5.859223 7.012551 36 H 7.684400 6.353351 8.742038 7.592878 8.706706 37 H 6.512747 5.538051 7.608101 6.788538 7.732864 38 H 6.938083 5.278511 7.794421 6.355113 7.544675 39 H 8.800232 7.018365 9.686724 8.094068 9.376968 40 H 11.145382 10.239274 12.382392 11.570183 12.582162 41 H 11.211812 9.487215 12.145808 10.566711 11.856791 42 H 9.183107 8.533706 10.303114 9.726961 10.555373 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627916 8.173467 10.343192 8.998746 10.058170 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357901 3.258344 0.000000 34 H 9.988500 2.601623 1.779663 0.000000 35 H 8.253811 3.058795 4.256967 4.739253 0.000000 36 H 9.985145 2.498108 4.714014 4.523973 1.776346 37 H 9.041024 2.475313 4.855035 4.871368 1.774353 38 H 8.712698 4.031751 2.592357 3.460473 3.481579 39 H 10.525761 4.311677 4.524648 4.584620 3.532022 40 H 13.939636 4.492692 6.144238 4.648627 6.441869 41 H 13.001245 5.798417 6.596812 6.120345 5.549354 42 H 11.829106 4.890917 3.587057 2.544328 6.824864 43 H 6.630529 5.144577 4.654974 5.374496 5.920464 44 H 11.039506 6.955052 4.764171 5.186305 7.108647 45 H 4.580028 6.837088 5.912237 7.075707 6.696509 46 H 4.596277 5.570196 4.496217 6.015850 3.807052 47 H 2.674027 8.950325 7.709060 9.123510 8.187709 48 H 2.674470 8.045958 6.706670 8.351597 6.071866 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980847 4.814775 0.000000 39 H 3.154011 4.697136 2.411793 0.000000 40 H 4.939451 6.139851 6.048506 4.950083 0.000000 41 H 4.509785 6.277782 4.766567 2.499769 4.298834 42 H 6.393121 7.164717 4.507246 5.345637 4.643430 43 H 6.815851 5.598359 6.650634 8.331591 9.348625 44 H 7.243033 8.325244 3.664404 4.647506 7.102010 45 H 7.999382 6.733012 7.454307 9.302721 11.181031 46 H 5.516846 4.917008 4.383089 6.004435 9.485084 47 H 9.730290 8.526087 8.819279 10.742556 13.283895 48 H 7.835133 7.195737 6.452893 8.072271 11.914034 41 42 43 44 45 41 H 0.000000 42 H 6.217968 0.000000 43 H 10.472932 7.598093 0.000000 44 H 5.773458 4.165658 9.284024 0.000000 45 H 11.648917 9.211049 2.254679 10.087588 0.000000 46 H 8.470167 7.992495 4.791075 7.437634 4.296215 47 H 13.195934 11.108688 4.702318 11.263284 2.453246 48 H 10.512142 10.144080 6.341848 8.983158 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498239826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1637 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2432 761. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002982 -0.000002202 2 9 0.000000443 -0.000002128 -0.000000331 3 9 -0.000000175 0.000001405 0.000000484 4 8 -0.000000300 0.000001334 0.000000544 5 7 0.000000204 -0.000000829 0.000002581 6 7 0.000000054 -0.000000255 -0.000001466 7 7 -0.000000333 0.000000400 0.000003757 8 7 -0.000000124 -0.000000716 0.000005105 9 7 -0.000000536 0.000002141 -0.000000744 10 6 0.000000188 0.000000115 0.000000279 11 6 0.000000186 -0.000000347 -0.000001417 12 6 0.000000175 -0.000001109 0.000001382 13 6 0.000000024 0.000000448 0.000000169 14 6 -0.000000095 0.000000961 -0.000002623 15 6 0.000000223 -0.000000980 -0.000001439 16 6 -0.000000131 -0.000000798 0.000000205 17 6 -0.000000542 0.000001900 0.000000403 18 6 0.000000162 -0.000001214 -0.000001609 19 6 0.000000089 -0.000000369 -0.000000027 20 6 -0.000000601 0.000002173 0.000000798 21 6 0.000000332 -0.000001900 0.000003999 22 6 0.000000617 -0.000002615 -0.000001824 23 6 -0.000000160 0.000001131 0.000000262 24 6 0.000000140 -0.000000441 -0.000001498 25 6 0.000000065 0.000000019 0.000004946 26 6 0.000000383 -0.000001322 -0.000001672 27 6 -0.000000171 0.000001130 -0.000001098 28 6 0.000000178 -0.000000686 -0.000001421 29 6 -0.000000461 0.000001760 -0.000000830 30 6 -0.000000343 0.000000882 -0.000001113 31 6 0.000000091 0.000001711 -0.000001076 32 1 0.000000294 -0.000001236 -0.000001848 33 1 0.000000197 -0.000001399 0.000001365 34 1 0.000000416 -0.000002341 0.000000988 35 1 -0.000000314 0.000001926 -0.000002273 36 1 -0.000000249 0.000001486 -0.000002559 37 1 -0.000000046 0.000000678 -0.000003782 38 1 -0.000000347 0.000001473 0.000001760 39 1 -0.000000520 0.000002768 0.000000841 40 1 0.000000275 -0.000001287 -0.000000200 41 1 -0.000000670 0.000003372 0.000000967 42 1 0.000000378 -0.000002759 0.000003585 43 1 0.000000797 -0.000003583 -0.000002132 44 1 -0.000000421 0.000001173 0.000005861 45 1 0.000000551 -0.000002513 -0.000002100 46 1 -0.000000311 0.000001743 -0.000000739 47 1 0.000000345 -0.000001302 -0.000001802 48 1 -0.000000563 0.000002978 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005861 RMS 0.000001602 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 0.000000067 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -5.59D-11 DEPred=-9.34D-12 R= 5.99D+00 Trust test= 5.99D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-7.46960707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25979 0.74021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 -0.00000 0.00000 2.77713 R34 2.62024 -0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.433892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702338 2.570473 2 9 0 -3.564997 -1.114163 1.737631 3 9 0 -6.999097 -1.095565 -1.435142 4 8 0 -0.862144 0.280402 -1.255500 5 7 0 -2.126944 2.034446 0.725068 6 7 0 1.548478 -1.023542 0.234887 7 7 0 -1.823587 2.734430 -0.388050 8 7 0 -3.505498 3.733559 0.729308 9 7 0 8.645248 0.941890 -1.674422 10 6 0 -1.552604 -0.212121 -0.136555 11 6 0 -0.885705 -1.564381 0.263647 12 6 0 -1.427508 0.802200 1.023166 13 6 0 -3.028601 -0.454413 -0.474303 14 6 0 -0.803194 -2.516054 -0.930980 15 6 0 0.477800 -1.384748 0.873814 16 6 0 -3.962325 -0.889768 0.466353 17 6 0 -3.505768 -0.248705 -1.770253 18 6 0 2.649115 -0.969162 1.059427 19 6 0 -5.297605 -1.112378 0.175629 20 6 0 -4.837412 -0.458860 -2.113368 21 6 0 -3.131508 2.640546 1.374625 22 6 0 2.401410 -1.305540 2.367211 23 6 0 -5.712468 -0.887616 -1.128193 24 6 0 3.944251 -0.567406 0.492922 25 6 0 -2.680133 3.741449 -0.342088 26 6 0 5.121818 -0.587546 1.254821 27 6 0 4.012583 -0.151003 -0.844312 28 6 0 6.331144 -0.200221 0.703327 29 6 0 5.217089 0.237970 -1.407354 30 6 0 6.385644 0.216277 -0.634569 31 6 0 7.631332 0.616227 -1.208078 32 1 0 -1.529126 -2.009808 1.028760 33 1 0 -0.369365 1.031724 1.173155 34 1 0 -1.842806 0.403446 1.948682 35 1 0 -0.146164 -2.103358 -1.697940 36 1 0 -1.793762 -2.677191 -1.363961 37 1 0 -0.405027 -3.482878 -0.612471 38 1 0 -1.058664 1.234918 -1.317608 39 1 0 -2.798055 0.078629 -2.523535 40 1 0 -5.985818 -1.448914 0.941735 41 1 0 -5.195622 -0.296169 -3.123574 42 1 0 -3.545600 2.261311 2.298597 43 1 0 3.084233 -1.338171 3.204189 44 1 0 -2.700290 4.504338 -1.108306 45 1 0 5.100828 -0.914100 2.289250 46 1 0 3.102707 -0.136390 -1.433671 47 1 0 7.236274 -0.220383 1.300793 48 1 0 5.259431 0.559947 -2.442461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600769 4.267208 6.291880 0.000000 5 N 5.063954 3.606524 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709491 3.119715 4.806277 7 N 5.921073 4.728921 6.523126 2.774725 1.349457 8 N 7.144563 4.951834 6.341176 4.780280 2.188015 9 N 9.346241 12.843658 15.778277 9.539578 11.090147 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661516 2.958339 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223973 1.350692 3.588875 3.734327 3.462164 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387395 5.651920 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395904 4.108364 2.353352 4.133425 4.649724 21 C 5.945902 3.797041 6.067253 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127381 5.861581 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124444 5.184321 6.609307 25 C 7.062645 5.355855 6.576087 4.014754 2.087749 26 C 4.699993 8.716145 12.426205 6.546972 7.726580 27 C 4.971359 8.063116 11.067899 4.911023 6.703204 28 C 6.074219 9.991931 13.530337 7.470702 8.748340 29 C 6.288585 9.425722 12.288788 6.081277 7.855532 30 C 6.761531 10.315652 13.472682 7.274620 8.810137 31 C 8.186045 11.705949 14.731981 8.500245 10.048500 32 H 2.768401 2.334406 6.068545 3.302691 4.099464 33 H 3.267980 3.890440 7.435181 2.589533 2.072515 34 H 3.397287 2.305130 6.347018 3.353151 2.058671 35 H 4.379792 4.946724 6.931623 2.527982 5.188052 36 H 4.785273 3.898745 5.440784 3.102746 5.164744 37 H 3.825524 4.595563 7.061006 3.845090 5.932526 38 H 5.197547 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323011 3.850849 40 H 6.934188 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850917 3.421824 6.093937 4.874069 2.130738 43 H 2.446363 6.812726 11.102063 6.171101 6.684082 44 H 7.997377 6.357250 7.067211 4.608913 3.128953 45 H 4.430974 8.685668 12.661446 7.039113 7.961236 46 H 4.901270 7.447918 10.147240 3.990677 6.059863 47 H 6.773856 10.846987 14.522296 8.507043 9.648086 48 H 7.112381 9.906884 12.410758 6.241850 8.171042 6 7 8 9 10 6 N 0.000000 7 N 5.087360 0.000000 8 N 6.958242 2.252903 0.000000 9 N 7.607399 10.698807 12.696927 0.000000 10 C 3.226931 2.969654 4.486859 10.377521 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579276 2.425268 3.605171 10.428658 1.545785 13 C 4.666531 3.410017 4.383517 11.818151 1.533410 14 C 3.019470 5.376203 7.008328 10.088762 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653276 12.918544 2.574774 17 C 5.492391 3.693144 4.701727 12.209581 2.546597 18 C 1.376308 5.984718 7.752665 6.861462 4.433726 19 C 6.846916 5.213872 5.196279 14.214283 3.864318 20 C 6.827354 4.717728 5.237478 13.562334 3.841697 21 C 6.052009 2.196928 1.323246 12.283082 3.593648 22 C 2.313833 6.462463 7.935163 7.769894 4.806104 23 C 7.389032 5.365670 5.447594 14.484110 4.329446 24 C 2.452421 6.704193 8.605401 5.392099 5.544176 25 C 6.396811 1.322826 1.352472 11.742099 4.116343 26 C 3.741539 7.872307 9.663265 4.830548 6.828234 27 C 2.828040 6.526468 8.607418 4.831675 5.610344 28 C 4.875570 8.735154 10.594093 3.509015 7.928368 29 C 4.212728 7.539392 9.636804 3.509857 6.902627 30 C 5.068657 8.590306 10.586129 2.591064 7.965383 31 C 6.463134 9.723926 11.726048 1.162565 9.283265 32 H 3.327853 4.960025 6.081280 10.933325 2.142472 33 H 2.963543 2.729713 4.163201 9.454100 2.159293 34 H 4.058842 3.300632 3.916767 11.109279 2.193480 35 H 2.788124 5.285240 7.158649 9.303925 2.827150 36 H 4.057270 5.498994 6.957696 11.052921 2.764282 37 H 3.253080 6.381034 7.968076 10.129846 3.498754 38 H 3.782601 1.922947 4.052169 9.714890 1.932041 39 H 5.264601 3.544456 4.943681 11.507189 2.708017 40 H 7.579327 6.049203 5.749359 15.054179 4.727129 41 H 7.569096 5.295114 5.825798 13.971489 4.711786 42 H 6.403030 3.226026 2.152159 12.889628 4.002482 43 H 3.357720 7.319629 8.675945 7.741085 5.824845 44 H 7.100257 2.102367 2.149252 11.905156 4.950400 45 H 4.105067 8.272076 9.904695 5.631901 7.116562 46 H 2.446785 5.796836 7.957598 5.651584 4.833236 47 H 5.842280 9.678026 11.460624 3.491130 8.905639 48 H 4.842189 7.688831 9.846619 3.492782 7.233056 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444985 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568911 7.040522 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699159 8.332882 6.603229 4.727325 27 C 5.217130 5.830151 7.057424 5.365881 4.119317 28 C 7.357796 7.829676 9.436961 7.676771 5.974429 29 C 6.579120 7.097638 8.327147 6.637423 5.504344 30 C 7.539898 8.008542 9.439466 7.696290 6.304057 31 C 8.914088 9.331432 10.738662 9.001622 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235409 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709689 3.426319 5.387836 7.025086 42 H 5.084484 2.870895 3.915535 6.385466 5.613510 43 H 4.945540 5.449207 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353307 6.867883 8.598613 6.913292 4.857711 46 H 4.563714 5.238306 6.214054 4.601257 3.711203 47 H 8.297502 8.728337 10.419855 8.653552 6.871319 48 H 7.042619 7.535543 8.578696 6.964321 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286968 6.822385 4.495999 4.968150 22 C 6.654566 7.289051 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913189 7.792709 1.469597 9.263345 9.160903 25 C 4.872962 4.317714 7.249482 5.538847 5.043201 26 C 9.123304 9.148832 2.509596 10.488302 10.514158 27 C 8.115588 7.575785 2.480454 9.415100 8.945820 28 C 10.319260 10.143263 3.778282 11.676398 11.521168 29 C 9.436324 8.743957 3.759877 10.718585 10.103318 30 C 10.464981 9.967247 4.270427 11.786435 11.340179 31 C 11.810361 11.184773 5.698906 13.117169 12.547707 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623217 5.466240 5.743389 34 H 2.891723 4.125678 4.780395 4.168582 5.119716 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353744 2.998930 5.341285 4.134718 3.840106 37 H 4.532378 4.627626 4.294390 5.493422 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668797 4.780932 7.095490 4.354112 5.341680 43 H 7.573030 8.328272 2.219346 8.915064 9.581339 44 H 5.759224 4.866044 7.954520 6.319971 5.496432 45 H 9.244689 9.539172 2.743427 10.612922 10.879288 46 H 7.354750 6.617994 2.667358 8.608580 7.975680 47 H 11.249577 11.172447 4.654133 12.615853 12.549393 48 H 9.777712 8.828051 4.627650 11.004638 10.153448 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037199 8.844632 0.000000 24 C 7.818869 2.537353 9.797079 0.000000 25 C 2.088739 7.657315 5.589388 7.946442 0.000000 26 C 8.862975 3.025483 11.097321 1.402697 9.064257 27 C 7.984639 3.773952 9.757039 1.402233 7.758599 28 C 9.902644 4.408293 12.201457 2.424119 9.891044 29 C 9.121998 4.955584 10.990909 2.424829 8.704899 30 C 10.024476 5.215433 12.158395 2.801035 9.731428 31 C 11.251975 6.620269 13.428512 4.229534 10.809406 32 H 4.930825 4.211480 4.838605 5.685552 6.023370 33 H 3.202863 3.816512 6.126076 4.650507 3.870171 34 H 2.644789 4.594472 5.109626 6.045810 4.134127 35 H 6.391992 4.863343 5.725939 4.887793 6.513148 36 H 6.129253 5.779494 4.314443 6.389366 6.559636 37 H 6.991320 4.636313 5.930453 5.351457 7.578925 38 H 3.677036 5.657202 5.118488 5.617433 3.140621 39 H 4.676565 7.271160 3.372597 7.414517 4.264841 40 H 5.005812 8.508709 2.162030 9.979216 6.286145 41 H 5.754881 9.427749 2.144408 9.833102 5.510599 42 H 1.081211 6.934988 5.133609 8.207312 3.148502 43 H 7.603481 1.080668 9.816031 2.946977 8.462064 44 H 3.134424 8.477101 6.176308 8.510960 1.081432 45 H 9.013512 2.728765 11.340501 2.164408 9.441473 46 H 7.379928 4.037999 8.852399 2.146097 7.047725 47 H 10.755522 5.068601 13.191477 3.407417 10.804179 48 H 9.450232 5.897565 11.144743 3.408387 8.807394 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137923 8.072444 7.516554 8.388427 33 H 5.725539 4.966939 6.829000 6.204639 7.040098 34 H 7.068910 6.511053 8.290282 7.818726 8.626448 35 H 6.226405 4.672853 7.165440 5.859245 7.012559 36 H 7.684392 6.353370 8.742034 7.592897 8.706714 37 H 6.512737 5.538088 7.608098 6.788574 7.732882 38 H 6.938092 5.278478 7.794425 6.355080 7.544660 39 H 8.800236 7.018355 9.686726 8.094059 9.376965 40 H 11.145382 10.239265 12.382391 11.570174 12.582157 41 H 11.211816 9.487210 12.145810 10.566706 11.856790 42 H 9.183114 8.533655 10.303110 9.726906 10.555342 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627929 8.173405 10.343195 8.998678 10.058135 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357875 3.258344 0.000000 34 H 9.988478 2.601624 1.779663 0.000000 35 H 8.253821 3.058795 4.256964 4.739252 0.000000 36 H 9.985154 2.498109 4.714013 4.523974 1.776346 37 H 9.041044 2.475312 4.855034 4.871367 1.774353 38 H 8.712681 4.031751 2.592359 3.460473 3.481579 39 H 10.525757 4.311676 4.524649 4.584619 3.532025 40 H 13.939630 4.492691 6.144238 4.648626 6.441874 41 H 13.001244 5.798416 6.596813 6.120344 5.549359 42 H 11.829069 4.890920 3.587056 2.544329 6.824867 43 H 6.630526 5.144577 4.654980 5.374499 5.920460 44 H 11.039464 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837083 5.912267 7.075730 6.696488 46 H 4.596278 5.570201 4.496145 6.015799 3.807095 47 H 2.674027 8.950323 7.709073 9.123519 8.187697 48 H 2.674470 8.045963 6.706608 8.351550 6.071899 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939457 6.139852 6.048506 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345642 4.643437 43 H 6.815850 5.598356 6.650641 8.331594 9.348625 44 H 7.243032 8.325244 3.664403 4.647508 7.102011 45 H 7.999363 6.732982 7.454330 9.302729 11.181034 46 H 5.516878 4.917068 4.383032 6.004418 9.485071 47 H 9.730281 8.526074 8.819292 10.742562 13.283897 48 H 7.835161 7.195789 6.452844 8.072256 11.914022 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598095 0.000000 44 H 5.773461 4.165658 9.284030 0.000000 45 H 11.648922 9.211082 2.254685 10.087630 0.000000 46 H 8.470158 7.992420 4.791071 7.437539 4.296215 47 H 13.195938 11.108699 4.702319 11.263304 2.453247 48 H 10.512134 10.144005 6.341844 8.983058 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501239061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2795 2613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3210 2893. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002942 -0.000001979 2 9 0.000000422 -0.000002127 -0.000000367 3 9 -0.000000340 0.000001381 0.000000423 4 8 -0.000000279 0.000001372 0.000000620 5 7 -0.000000020 -0.000000952 0.000003097 6 7 0.000000157 -0.000000237 -0.000001421 7 7 -0.000000067 0.000000349 0.000003540 8 7 0.000000111 -0.000001113 0.000005212 9 7 -0.000000417 0.000002161 -0.000000787 10 6 -0.000000098 0.000000051 0.000000207 11 6 0.000000057 -0.000000343 -0.000001512 12 6 0.000000233 -0.000001280 0.000001322 13 6 -0.000000156 0.000000408 0.000000266 14 6 -0.000000133 0.000001014 -0.000002600 15 6 0.000000250 -0.000001006 -0.000001590 16 6 0.000000199 -0.000000647 -0.000000115 17 6 -0.000000312 0.000001879 0.000000725 18 6 0.000000253 -0.000001141 -0.000001638 19 6 0.000000121 -0.000000405 0.000000097 20 6 -0.000000438 0.000002252 0.000000629 21 6 0.000000218 -0.000001611 0.000003760 22 6 0.000000591 -0.000002646 -0.000001953 23 6 -0.000000238 0.000001071 0.000000411 24 6 0.000000163 -0.000000461 -0.000001418 25 6 -0.000000308 0.000000399 0.000005009 26 6 0.000000253 -0.000001284 -0.000001764 27 6 -0.000000209 0.000001043 -0.000000938 28 6 0.000000144 -0.000000639 -0.000001495 29 6 -0.000000365 0.000001744 -0.000000858 30 6 -0.000000167 0.000000898 -0.000001093 31 6 -0.000000217 0.000001631 -0.000000967 32 1 0.000000316 -0.000001249 -0.000001847 33 1 0.000000254 -0.000001365 0.000001367 34 1 0.000000438 -0.000002298 0.000000968 35 1 -0.000000316 0.000001910 -0.000002267 36 1 -0.000000207 0.000001479 -0.000002545 37 1 -0.000000022 0.000000661 -0.000003786 38 1 -0.000000337 0.000001461 0.000001745 39 1 -0.000000588 0.000002772 0.000000819 40 1 0.000000253 -0.000001298 -0.000000198 41 1 -0.000000713 0.000003380 0.000000926 42 1 0.000000481 -0.000002753 0.000003435 43 1 0.000000765 -0.000003586 -0.000002138 44 1 -0.000000381 0.000001145 0.000005855 45 1 0.000000557 -0.000002453 -0.000002115 46 1 -0.000000310 0.000001705 -0.000000771 47 1 0.000000319 -0.000001258 -0.000001799 48 1 -0.000000558 0.000002928 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000029 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= 6.82D-12 DEPred=-3.43D-11 R=-1.99D-01 Trust test=-1.99D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.42208435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69210 0.30790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 -0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 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0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D102 0.01068 -0.00000 -0.00000 -0.00000 -0.00000 0.01068 D103 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D104 -3.13138 -0.00000 -0.00000 -0.00000 -0.00000 -3.13138 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.633105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702337 2.570472 2 9 0 -3.564997 -1.114166 1.737629 3 9 0 -6.999097 -1.095564 -1.435144 4 8 0 -0.862144 0.280405 -1.255499 5 7 0 -2.126946 2.034446 0.725072 6 7 0 1.548479 -1.023542 0.234886 7 7 0 -1.823590 2.734432 -0.388045 8 7 0 -3.505501 3.733557 0.729315 9 7 0 8.645251 0.941882 -1.674424 10 6 0 -1.552604 -0.212119 -0.136555 11 6 0 -0.885705 -1.564380 0.263645 12 6 0 -1.427509 0.802200 1.023168 13 6 0 -3.028601 -0.454412 -0.474303 14 6 0 -0.803193 -2.516051 -0.930984 15 6 0 0.477800 -1.384748 0.873812 16 6 0 -3.962325 -0.889769 0.466352 17 6 0 -3.505768 -0.248702 -1.770253 18 6 0 2.649115 -0.969161 1.059426 19 6 0 -5.297604 -1.112380 0.175627 20 6 0 -4.837412 -0.458856 -2.113369 21 6 0 -3.131510 2.640543 1.374630 22 6 0 2.401410 -1.305539 2.367211 23 6 0 -5.712467 -0.887615 -1.128194 24 6 0 3.944252 -0.567406 0.492922 25 6 0 -2.680136 3.741450 -0.342081 26 6 0 5.121816 -0.587532 1.254825 27 6 0 4.012587 -0.151019 -0.844317 28 6 0 6.331142 -0.200208 0.703331 29 6 0 5.217094 0.237952 -1.407360 30 6 0 6.385646 0.216274 -0.634571 31 6 0 7.631335 0.616221 -1.208079 32 1 0 -1.529125 -2.009808 1.028757 33 1 0 -0.369366 1.031724 1.173158 34 1 0 -1.842807 0.403444 1.948683 35 1 0 -0.146163 -2.103353 -1.697943 36 1 0 -1.793761 -2.677188 -1.363965 37 1 0 -0.405026 -3.482875 -0.612476 38 1 0 -1.058665 1.234921 -1.317606 39 1 0 -2.798055 0.078634 -2.523535 40 1 0 -5.985817 -1.448917 0.941732 41 1 0 -5.195622 -0.296164 -3.123575 42 1 0 -3.545602 2.261306 2.298601 43 1 0 3.084232 -1.338171 3.204188 44 1 0 -2.700293 4.504340 -1.108298 45 1 0 5.100823 -0.914071 2.289259 46 1 0 3.102714 -0.136416 -1.433680 47 1 0 7.236270 -0.220358 1.300801 48 1 0 5.259438 0.559917 -2.442471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063952 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119716 4.806279 7 N 5.921071 4.728922 6.523125 2.774725 1.349457 8 N 7.144561 4.951834 6.341175 4.780280 2.188015 9 N 9.346241 12.843660 15.778278 9.539581 11.090153 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661514 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223973 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945900 3.797041 6.067252 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127380 5.861580 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124445 5.184322 6.609309 25 C 7.062643 5.355855 6.576087 4.014754 2.087749 26 C 4.699993 8.716144 12.426205 6.546970 7.726575 27 C 4.971360 8.063119 11.067901 4.911029 6.703216 28 C 6.074220 9.991930 13.530337 7.470701 8.748337 29 C 6.288586 9.425726 12.288790 6.081282 7.855544 30 C 6.761531 10.315654 13.472683 7.274622 8.810142 31 C 8.186046 11.705951 14.731982 8.500247 10.048506 32 H 2.768401 2.334406 6.068545 3.302691 4.099464 33 H 3.267978 3.890441 7.435181 2.589533 2.072515 34 H 3.397285 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946724 6.931623 2.527982 5.188052 36 H 4.785274 3.898744 5.440784 3.102746 5.164744 37 H 3.825526 4.595563 7.061007 3.845090 5.932526 38 H 5.197546 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850915 3.421824 6.093936 4.874068 2.130738 43 H 2.446363 6.812726 11.102063 6.171101 6.684081 44 H 7.997374 6.357250 7.067211 4.608913 3.128953 45 H 4.430974 8.685665 12.661445 7.039109 7.961224 46 H 4.901271 7.447924 10.147243 3.990687 6.059884 47 H 6.773856 10.846985 14.522295 8.507041 9.648078 48 H 7.112381 9.906889 12.410761 6.241858 8.171060 6 7 8 9 10 6 N 0.000000 7 N 5.087362 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698814 12.696936 0.000000 10 C 3.226932 2.969654 4.486858 10.377524 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428663 1.545785 13 C 4.666531 3.410017 4.383516 11.818153 1.533410 14 C 3.019469 5.376203 7.008328 10.088760 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294067 4.653276 12.918546 2.574774 17 C 5.492392 3.693144 4.701726 12.209583 2.546597 18 C 1.376308 5.984719 7.752666 6.861463 4.433726 19 C 6.846916 5.213872 5.196278 14.214285 3.864318 20 C 6.827355 4.717728 5.237477 13.562335 3.841697 21 C 6.052011 2.196928 1.323246 12.283089 3.593648 22 C 2.313833 6.462462 7.935161 7.769894 4.806104 23 C 7.389033 5.365670 5.447593 14.484112 4.329446 24 C 2.452421 6.704195 8.605404 5.392099 5.544177 25 C 6.396813 1.322826 1.352472 11.742108 4.116343 26 C 3.741540 7.872301 9.663259 4.830549 6.828232 27 C 2.828039 6.526482 8.607433 4.831675 5.610349 28 C 4.875570 8.735151 10.594090 3.509015 7.928367 29 C 4.212727 7.539406 9.636820 3.509858 6.902631 30 C 5.068657 8.590311 10.586135 2.591064 7.965385 31 C 6.463134 9.723933 11.726056 1.162565 9.283267 32 H 3.327852 4.960025 6.081280 10.933325 2.142472 33 H 2.963545 2.729713 4.163201 9.454106 2.159293 34 H 4.058843 3.300632 3.916767 11.109283 2.193480 35 H 2.788124 5.285240 7.158649 9.303923 2.827150 36 H 4.057270 5.498995 6.957696 11.052919 2.764282 37 H 3.253079 6.381034 7.968076 10.129843 3.498754 38 H 3.782602 1.922947 4.052169 9.714894 1.932041 39 H 5.264602 3.544455 4.943680 11.507190 2.708017 40 H 7.579327 6.049203 5.749359 15.054180 4.727129 41 H 7.569097 5.295114 5.825797 13.971490 4.711786 42 H 6.403031 3.226026 2.152159 12.889635 4.002482 43 H 3.357720 7.319628 8.675944 7.741086 5.824844 44 H 7.100259 2.102367 2.149253 11.905166 4.950400 45 H 4.105068 8.272063 9.904680 5.631901 7.116558 46 H 2.446783 5.796860 7.957622 5.651584 4.833244 47 H 5.842281 9.678018 11.460614 3.491130 8.905637 48 H 4.842189 7.688853 9.846642 3.492782 7.233063 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444986 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429632 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068813 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568913 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166602 6.699155 8.332881 6.603232 4.727325 27 C 5.217129 5.830161 7.057428 5.365876 4.119317 28 C 7.357797 7.829673 9.436961 7.676773 5.974429 29 C 6.579119 7.097647 8.327151 6.637418 5.504344 30 C 7.539898 8.008546 9.439468 7.696289 6.304057 31 C 8.914088 9.331436 10.738664 9.001620 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613510 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353309 6.867874 8.598610 6.913299 4.857712 46 H 4.563713 5.238322 6.214060 4.601246 3.711202 47 H 8.297503 8.728331 10.419853 8.653556 6.871319 48 H 7.042619 7.535556 8.578702 6.964313 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286968 6.822386 4.495998 4.968150 22 C 6.654566 7.289051 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792710 1.469597 9.263346 9.160904 25 C 4.872962 4.317714 7.249482 5.538847 5.043201 26 C 9.123303 9.148831 2.509596 10.488301 10.514158 27 C 8.115592 7.575788 2.480454 9.415103 8.945823 28 C 10.319259 10.143262 3.778282 11.676398 11.521168 29 C 9.436328 8.743960 3.759877 10.718588 10.103320 30 C 10.464983 9.967249 4.270427 11.786436 11.340180 31 C 11.810363 11.184775 5.698906 13.117171 12.547709 32 H 2.737014 3.852670 4.305993 3.966692 4.819042 33 H 4.135343 4.487780 3.623217 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168582 5.119716 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353744 2.998930 5.341285 4.134717 3.840106 37 H 4.532377 4.627626 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668796 4.780931 7.095491 4.354111 5.341679 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759223 4.866044 7.954521 6.319970 5.496432 45 H 9.244687 9.539170 2.743428 10.612919 10.879286 46 H 7.354756 6.617999 2.667358 8.608584 7.975684 47 H 11.249575 11.172446 4.654133 12.615852 12.549392 48 H 9.777716 8.828055 4.627650 11.004642 10.153452 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818872 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589387 7.946444 0.000000 26 C 8.862969 3.025483 11.097321 1.402697 9.064251 27 C 7.984652 3.773953 9.757041 1.402233 7.758614 28 C 9.902641 4.408293 12.201457 2.424119 9.891041 29 C 9.122012 4.955585 10.990912 2.424830 8.704915 30 C 10.024482 5.215433 12.158396 2.801036 9.731435 31 C 11.251982 6.620270 13.428513 4.229534 10.809414 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816511 6.126076 4.650509 3.870171 34 H 2.644789 4.594471 5.109626 6.045811 4.134127 35 H 6.391991 4.863344 5.725939 4.887793 6.513148 36 H 6.129253 5.779494 4.314443 6.389366 6.559635 37 H 6.991320 4.636313 5.930453 5.351455 7.578925 38 H 3.677036 5.657201 5.118488 5.617434 3.140621 39 H 4.676565 7.271159 3.372597 7.414518 4.264840 40 H 5.005812 8.508709 2.162030 9.979217 6.286145 41 H 5.754880 9.427749 2.144408 9.833102 5.510599 42 H 1.081211 6.934987 5.133608 8.207314 3.148502 43 H 7.603480 1.080668 9.816031 2.946977 8.462063 44 H 3.134424 8.477100 6.176307 8.510963 1.081432 45 H 9.013498 2.728765 11.340500 2.164408 9.441459 46 H 7.379950 4.038000 8.852403 2.146097 7.047750 47 H 10.755514 5.068601 13.191476 3.407417 10.804170 48 H 9.450252 5.897566 11.144746 3.408387 8.807418 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072445 7.516553 8.388427 33 H 5.725534 4.966951 6.828997 6.204650 7.040102 34 H 7.068906 6.511061 8.290280 7.818734 8.626452 35 H 6.226409 4.672846 7.165443 5.859239 7.012558 36 H 7.684395 6.353365 8.742036 7.592892 8.706712 37 H 6.512742 5.538079 7.608101 6.788565 7.732879 38 H 6.938089 5.278487 7.794423 6.355088 7.544663 39 H 8.800235 7.018359 9.686726 8.094062 9.376966 40 H 11.145381 10.239268 12.382391 11.570176 12.582158 41 H 11.211815 9.487212 12.145810 10.566708 11.856791 42 H 9.183109 8.533667 10.303107 9.726919 10.555347 43 H 2.918085 4.319904 4.253430 5.319740 5.296385 44 H 9.627923 8.173421 10.343191 8.998695 10.058142 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357879 3.258344 0.000000 34 H 9.988482 2.601624 1.779663 0.000000 35 H 8.253819 3.058795 4.256965 4.739252 0.000000 36 H 9.985153 2.498109 4.714013 4.523973 1.776346 37 H 9.041041 2.475312 4.855034 4.871367 1.774353 38 H 8.712685 4.031751 2.592359 3.460473 3.481579 39 H 10.525759 4.311676 4.524648 4.584619 3.532025 40 H 13.939631 4.492691 6.144238 4.648626 6.441873 41 H 13.001245 5.798416 6.596812 6.120344 5.549359 42 H 11.829076 4.890920 3.587056 2.544329 6.824867 43 H 6.630527 5.144577 4.654979 5.374498 5.920460 44 H 11.039473 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837084 5.912256 7.075721 6.696495 46 H 4.596278 5.570200 4.496164 6.015813 3.807083 47 H 2.674027 8.950324 7.709066 9.123514 8.187701 48 H 2.674470 8.045961 6.706624 8.351562 6.071890 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939456 6.139852 6.048506 4.950083 0.000000 41 H 4.509785 6.277782 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345641 4.643436 43 H 6.815850 5.598357 6.650640 8.331593 9.348624 44 H 7.243032 8.325244 3.664403 4.647508 7.102011 45 H 7.999370 6.732992 7.454323 9.302727 11.181032 46 H 5.516869 4.917051 4.383048 6.004423 9.485074 47 H 9.730285 8.526080 8.819287 10.742561 13.283895 48 H 7.835153 7.195776 6.452857 8.072261 11.914025 41 42 43 44 45 41 H 0.000000 42 H 6.217974 0.000000 43 H 10.472934 7.598094 0.000000 44 H 5.773460 4.165658 9.284029 0.000000 45 H 11.648921 9.211068 2.254683 10.087615 0.000000 46 H 8.470161 7.992440 4.791072 7.437565 4.296215 47 H 13.195938 11.108692 4.702319 11.263295 2.453247 48 H 10.512138 10.144024 6.341846 8.983084 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500334405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2135 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002935 -0.000002028 2 9 0.000000436 -0.000002125 -0.000000356 3 9 -0.000000295 0.000001388 0.000000438 4 8 -0.000000291 0.000001384 0.000000618 5 7 0.000000075 -0.000000934 0.000002952 6 7 0.000000083 -0.000000238 -0.000001436 7 7 -0.000000159 0.000000360 0.000003618 8 7 0.000000048 -0.000000992 0.000005186 9 7 -0.000000367 0.000002184 -0.000000810 10 6 -0.000000033 0.000000078 0.000000209 11 6 0.000000107 -0.000000352 -0.000001492 12 6 0.000000216 -0.000001249 0.000001335 13 6 -0.000000099 0.000000420 0.000000268 14 6 -0.000000127 0.000001012 -0.000002595 15 6 0.000000237 -0.000001014 -0.000001576 16 6 0.000000141 -0.000000677 -0.000000042 17 6 -0.000000377 0.000001883 0.000000633 18 6 0.000000263 -0.000001158 -0.000001607 19 6 0.000000087 -0.000000397 0.000000048 20 6 -0.000000461 0.000002236 0.000000669 21 6 0.000000236 -0.000001675 0.000003806 22 6 0.000000577 -0.000002653 -0.000001918 23 6 -0.000000232 0.000001080 0.000000383 24 6 0.000000150 -0.000000458 -0.000001445 25 6 -0.000000210 0.000000299 0.000004982 26 6 0.000000348 -0.000001289 -0.000001739 27 6 -0.000000165 0.000001087 -0.000001015 28 6 0.000000185 -0.000000591 -0.000001686 29 6 -0.000000210 0.000001763 -0.000000758 30 6 -0.000000085 0.000000930 -0.000001136 31 6 -0.000000529 0.000001526 -0.000000822 32 1 0.000000305 -0.000001248 -0.000001849 33 1 0.000000238 -0.000001374 0.000001364 34 1 0.000000433 -0.000002309 0.000000977 35 1 -0.000000318 0.000001910 -0.000002268 36 1 -0.000000218 0.000001477 -0.000002551 37 1 -0.000000025 0.000000662 -0.000003788 38 1 -0.000000338 0.000001445 0.000001755 39 1 -0.000000578 0.000002767 0.000000826 40 1 0.000000260 -0.000001293 -0.000000196 41 1 -0.000000701 0.000003376 0.000000940 42 1 0.000000459 -0.000002762 0.000003477 43 1 0.000000777 -0.000003585 -0.000002130 44 1 -0.000000395 0.000001156 0.000005859 45 1 0.000000547 -0.000002487 -0.000002101 46 1 -0.000000334 0.000001721 -0.000000761 47 1 0.000000280 -0.000001288 -0.000001804 48 1 -0.000000587 0.000002938 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000021 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= 9.41D-11 DEPred=-4.63D-12 R=-2.03D+01 Trust test=-2.03D+01 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.12556706D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 -0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 -0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 -0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13422 0.00000 0.00000 -0.00000 -0.00000 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 -0.72787 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 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0.00000 0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.354924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702343 2.570475 2 9 0 -3.564997 -1.114155 1.737635 3 9 0 -6.999100 -1.095565 -1.435134 4 8 0 -0.862144 0.280393 -1.255505 5 7 0 -2.126939 2.034447 0.725058 6 7 0 1.548477 -1.023543 0.234889 7 7 0 -1.823583 2.734426 -0.388064 8 7 0 -3.505488 3.733563 0.729295 9 7 0 8.645242 0.941907 -1.674416 10 6 0 -1.552603 -0.212124 -0.136557 11 6 0 -0.885707 -1.564384 0.263650 12 6 0 -1.427505 0.802201 1.023160 13 6 0 -3.028601 -0.454416 -0.474302 14 6 0 -0.803196 -2.516061 -0.930974 15 6 0 0.477799 -1.384751 0.873816 16 6 0 -3.962325 -0.889764 0.466357 17 6 0 -3.505769 -0.248712 -1.770253 18 6 0 2.649114 -0.969165 1.059429 19 6 0 -5.297605 -1.112374 0.175635 20 6 0 -4.837414 -0.458866 -2.113366 21 6 0 -3.131500 2.640552 1.374615 22 6 0 2.401410 -1.305544 2.367213 23 6 0 -5.712469 -0.887617 -1.128187 24 6 0 3.944249 -0.567406 0.492924 25 6 0 -2.680126 3.741447 -0.342104 26 6 0 5.121822 -0.587576 1.254814 27 6 0 4.012575 -0.150970 -0.844300 28 6 0 6.331146 -0.200246 0.703321 29 6 0 5.217081 0.238008 -1.407341 30 6 0 6.385641 0.216286 -0.634565 31 6 0 7.631328 0.616240 -1.208072 32 1 0 -1.529128 -2.009807 1.028764 33 1 0 -0.369361 1.031724 1.173147 34 1 0 -1.842802 0.403451 1.948678 35 1 0 -0.146165 -2.103369 -1.697935 36 1 0 -1.793764 -2.677198 -1.363955 37 1 0 -0.405032 -3.482884 -0.612461 38 1 0 -1.058663 1.234909 -1.317617 39 1 0 -2.798056 0.078617 -2.523537 40 1 0 -5.985818 -1.448905 0.941743 41 1 0 -5.195624 -0.296179 -3.123572 42 1 0 -3.545591 2.261322 2.298589 43 1 0 3.084234 -1.338173 3.204190 44 1 0 -2.700282 4.504333 -1.108325 45 1 0 5.100836 -0.914158 2.289234 46 1 0 3.102695 -0.136334 -1.433653 47 1 0 7.236281 -0.220431 1.300779 48 1 0 5.259417 0.560011 -2.442440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600773 4.267208 6.291880 0.000000 5 N 5.063960 3.606524 6.180725 2.932413 0.000000 6 N 2.560063 5.330485 8.709491 3.119714 4.806272 7 N 5.921080 4.728921 6.523125 2.774725 1.349458 8 N 7.144569 4.951834 6.341179 4.780281 2.188015 9 N 9.346240 12.843653 15.778276 9.539574 11.090131 10 C 3.853434 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661522 2.958338 6.378668 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906183 14 C 3.915799 4.088320 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830638 3.016978 4.300896 16 C 5.223974 1.350692 3.588875 3.734327 3.462164 17 C 6.250055 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252692 9.966285 4.387396 5.651917 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945907 3.797042 6.067256 4.199745 1.341055 22 C 1.710911 6.002584 10.142560 5.127384 5.861584 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631318 11.124444 5.184321 6.609301 25 C 7.062651 5.355855 6.576089 4.014755 2.087750 26 C 4.699992 8.716147 12.426207 6.546977 7.726589 27 C 4.971359 8.063108 11.067896 4.911013 6.703176 28 C 6.074219 9.991931 13.530338 7.470705 8.748345 29 C 6.288585 9.425715 12.288786 6.081268 7.855504 30 C 6.761530 10.315648 13.472681 7.274617 8.810125 31 C 8.186044 11.705945 14.731980 8.500241 10.048486 32 H 2.768400 2.334406 6.068544 3.302691 4.099464 33 H 3.267987 3.890440 7.435182 2.589534 2.072515 34 H 3.397292 2.305129 6.347018 3.353151 2.058671 35 H 4.379789 4.946726 6.931627 2.527982 5.188052 36 H 4.785271 3.898747 5.440785 3.102744 5.164744 37 H 3.825519 4.595564 7.061007 3.845090 5.932527 38 H 5.197552 4.597214 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323010 3.850850 40 H 6.934188 2.570191 2.607898 5.836986 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446155 42 H 5.850922 3.421825 6.093940 4.874070 2.130738 43 H 2.446363 6.812726 11.102063 6.171104 6.684085 44 H 7.997383 6.357249 7.067213 4.608914 3.128953 45 H 4.430973 8.685673 12.661448 7.039123 7.961260 46 H 4.901270 7.447907 10.147236 3.990657 6.059819 47 H 6.773856 10.846989 14.522298 8.507050 9.648099 48 H 7.112380 9.906873 12.410755 6.241835 8.171001 6 7 8 9 10 6 N 0.000000 7 N 5.087356 0.000000 8 N 6.958237 2.252903 0.000000 9 N 7.607399 10.698791 12.696906 0.000000 10 C 3.226929 2.969654 4.486859 10.377517 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579271 2.425268 3.605171 10.428646 1.545785 13 C 4.666530 3.410017 4.383519 11.818147 1.533410 14 C 3.019472 5.376203 7.008329 10.088768 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294067 4.653278 12.918540 2.574774 17 C 5.492391 3.693144 4.701729 12.209580 2.546597 18 C 1.376308 5.984717 7.752662 6.861462 4.433725 19 C 6.846915 5.213872 5.196281 14.214280 3.864318 20 C 6.827354 4.717729 5.237481 13.562333 3.841697 21 C 6.052004 2.196928 1.323246 12.283063 3.593649 22 C 2.313833 6.462467 7.935164 7.769893 4.806106 23 C 7.389032 5.365670 5.447597 14.484109 4.329446 24 C 2.452421 6.704187 8.605394 5.392098 5.544174 25 C 6.396807 1.322826 1.352472 11.742080 4.116343 26 C 3.741538 7.872318 9.663276 4.830548 6.828237 27 C 2.828041 6.526439 8.607385 4.831674 5.610334 28 C 4.875569 8.735161 10.594098 3.509015 7.928370 29 C 4.212729 7.539362 9.636770 3.509857 6.902618 30 C 5.068657 8.590294 10.586113 2.591064 7.965379 31 C 6.463134 9.723912 11.726030 1.162565 9.283260 32 H 3.327853 4.960025 6.081281 10.933325 2.142472 33 H 2.963537 2.729714 4.163200 9.454087 2.159293 34 H 4.058837 3.300632 3.916767 11.109267 2.193480 35 H 2.788125 5.285240 7.158651 9.303929 2.827150 36 H 4.057271 5.498993 6.957697 11.052926 2.764282 37 H 3.253084 6.381034 7.968077 10.129856 3.498754 38 H 3.782599 1.922947 4.052169 9.714882 1.932041 39 H 5.264601 3.544456 4.943684 11.507187 2.708017 40 H 7.579326 6.049202 5.749361 15.054176 4.727130 41 H 7.569096 5.295115 5.825802 13.971489 4.711786 42 H 6.403024 3.226026 2.152159 12.889610 4.002483 43 H 3.357720 7.319632 8.675947 7.741083 5.824846 44 H 7.100253 2.102367 2.149253 11.905136 4.950400 45 H 4.105064 8.272102 9.904723 5.631901 7.116570 46 H 2.446787 5.796787 7.957546 5.651584 4.833219 47 H 5.842279 9.678042 11.460640 3.491130 8.905644 48 H 4.842191 7.688786 9.846568 3.492781 7.233043 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444982 5.903706 4.274697 2.218506 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742190 4.801622 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606648 6.109615 5.429631 22 C 3.911152 4.572708 6.187378 4.755301 2.436552 23 C 5.068813 5.083769 2.796136 5.176069 6.524920 24 C 4.937105 5.568906 7.040521 5.325691 3.581816 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166600 6.699166 8.332884 6.603223 4.727324 27 C 5.217131 5.830130 7.057417 5.365894 4.119318 28 C 7.357795 7.829678 9.436963 7.676768 5.974429 29 C 6.579121 7.097617 8.327141 6.637436 5.504345 30 C 7.539899 8.008532 9.439464 7.696295 6.304057 31 C 8.914088 9.331421 10.738659 9.001627 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230452 3.120606 35 H 2.164542 4.181929 3.539034 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093006 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758317 3.870536 2.129938 3.639791 4.941122 40 H 5.146288 5.084519 3.426270 5.612973 6.464293 41 H 5.626456 5.709690 3.426319 5.387837 7.025086 42 H 5.084485 2.870895 3.915538 6.385467 5.613509 43 H 4.945540 5.449209 7.188816 5.796474 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979283 45 H 6.353304 6.867901 8.598618 6.913279 4.857709 46 H 4.563717 5.238272 6.214042 4.601280 3.711204 47 H 8.297501 8.728346 10.419859 8.653544 6.871318 48 H 7.042622 7.535513 8.578687 6.964340 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812395 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738762 4.286971 6.822381 4.496001 4.968153 22 C 6.654566 7.289052 1.372883 8.007195 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913188 7.792709 1.469597 9.263344 9.160903 25 C 4.872963 4.317716 7.249479 5.538848 5.043203 26 C 9.123306 9.148835 2.509596 10.488303 10.514161 27 C 8.115582 7.575780 2.480455 9.415096 8.945817 28 C 10.319261 10.143265 3.778282 11.676399 11.521170 29 C 9.436318 8.743952 3.759877 10.718580 10.103315 30 C 10.464978 9.967246 4.270427 11.786433 11.340178 31 C 11.810358 11.184771 5.698906 13.117167 12.547706 32 H 2.737014 3.852669 4.305993 3.966691 4.819041 33 H 4.135343 4.487781 3.623213 5.466240 5.743390 34 H 2.891723 4.125678 4.780392 4.168582 5.119716 35 H 4.551931 3.838218 4.086937 5.570428 4.988466 36 H 3.353746 2.998929 5.341285 4.134720 3.840106 37 H 4.532378 4.627626 4.294392 5.493422 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668800 4.780935 7.095486 4.354115 5.341683 43 H 7.573030 8.328273 2.219346 8.915063 9.581340 44 H 5.759224 4.866045 7.954519 6.319971 5.496434 45 H 9.244694 9.539177 2.743426 10.612925 10.879292 46 H 7.354740 6.617985 2.667358 8.608572 7.975674 47 H 11.249580 11.172451 4.654133 12.615855 12.549396 48 H 9.777703 8.828044 4.627650 11.004631 10.153443 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037202 8.844633 0.000000 24 C 7.818862 2.537353 9.797079 0.000000 25 C 2.088739 7.657318 5.589389 7.946435 0.000000 26 C 8.862983 3.025483 11.097323 1.402697 9.064269 27 C 7.984609 3.773952 9.757035 1.402233 7.758567 28 C 9.902648 4.408293 12.201458 2.424119 9.891051 29 C 9.121967 4.955583 10.990906 2.424829 8.704865 30 C 10.024462 5.215432 12.158393 2.801035 9.731414 31 C 11.251958 6.620268 13.428510 4.229533 10.809389 32 H 4.930826 4.211480 4.838605 5.685552 6.023371 33 H 3.202862 3.816515 6.126077 4.650500 3.870171 34 H 2.644789 4.594472 5.109626 6.045804 4.134127 35 H 6.391993 4.863341 5.725942 4.887795 6.513149 36 H 6.129255 5.779493 4.314445 6.389368 6.559636 37 H 6.991321 4.636311 5.930453 5.351461 7.578925 38 H 3.677036 5.657205 5.118488 5.617430 3.140621 39 H 4.676568 7.271161 3.372597 7.414517 4.264843 40 H 5.005814 8.508708 2.162030 9.979215 6.286145 41 H 5.754884 9.427750 2.144408 9.833102 5.510601 42 H 1.081211 6.934988 5.133613 8.207303 3.148501 43 H 7.603482 1.080668 9.816031 2.946976 8.462067 44 H 3.134424 8.477104 6.176309 8.510954 1.081432 45 H 9.013537 2.728766 11.340505 2.164407 9.441502 46 H 7.379881 4.037998 8.852393 2.146097 7.047672 47 H 10.755536 5.068602 13.191480 3.407417 10.804197 48 H 9.450187 5.897564 11.144738 3.408386 8.807343 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805069 6.137925 8.072443 7.516555 8.388428 33 H 5.725547 4.966913 6.829003 6.204614 7.040086 34 H 7.068916 6.511033 8.290284 7.818707 8.626439 35 H 6.226398 4.672866 7.165436 5.859257 7.012563 36 H 7.684387 6.353381 8.742030 7.592908 8.706717 37 H 6.512729 5.538110 7.608094 6.788595 7.732890 38 H 6.938100 5.278460 7.794430 6.355062 7.544654 39 H 8.800239 7.018351 9.686729 8.094054 9.376964 40 H 11.145383 10.239261 12.382391 11.570169 12.582154 41 H 11.211818 9.487207 12.145813 10.566704 11.856790 42 H 9.183122 8.533626 10.303113 9.726876 10.555327 43 H 2.918086 4.319901 4.253430 5.319736 5.296383 44 H 9.627942 8.173372 10.343202 8.998643 10.058121 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357862 3.258345 0.000000 34 H 9.988468 2.601624 1.779663 0.000000 35 H 8.253825 3.058795 4.256963 4.739252 0.000000 36 H 9.985158 2.498109 4.714012 4.523974 1.776346 37 H 9.041054 2.475312 4.855034 4.871367 1.774353 38 H 8.712674 4.031751 2.592359 3.460473 3.481579 39 H 10.525756 4.311674 4.524649 4.584619 3.532026 40 H 13.939627 4.492691 6.144238 4.648626 6.441876 41 H 13.001244 5.798415 6.596813 6.120345 5.549362 42 H 11.829052 4.890922 3.587055 2.544329 6.824868 43 H 6.630524 5.144577 4.654982 5.374500 5.920458 44 H 11.039447 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837079 5.912289 7.075746 6.696473 46 H 4.596277 5.570205 4.496103 6.015769 3.807120 47 H 2.674027 8.950321 7.709084 9.123527 8.187689 48 H 2.674469 8.045966 6.706574 8.351523 6.071919 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154005 4.697134 2.411793 0.000000 40 H 4.939460 6.139853 6.048506 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499770 4.298833 42 H 6.393129 7.164721 4.507248 5.345644 4.643439 43 H 6.815849 5.598355 6.650645 8.331595 9.348624 44 H 7.243031 8.325244 3.664403 4.647510 7.102011 45 H 7.999351 6.732961 7.454347 9.302734 11.181037 46 H 5.516898 4.917104 4.382998 6.004408 9.485063 47 H 9.730274 8.526063 8.819303 10.742567 13.283898 48 H 7.835178 7.195819 6.452817 8.072248 11.914015 41 42 43 44 45 41 H 0.000000 42 H 6.217979 0.000000 43 H 10.472935 7.598095 0.000000 44 H 5.773463 4.165658 9.284034 0.000000 45 H 11.648925 9.211105 2.254688 10.087661 0.000000 46 H 8.470153 7.992377 4.791069 7.437485 4.296215 47 H 13.195942 11.108712 4.702320 11.263324 2.453248 48 H 10.512131 10.143963 6.341842 8.983003 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502613490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3487. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3126 1946. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002900 -0.000001946 2 9 0.000000453 -0.000002128 -0.000000334 3 9 -0.000000253 0.000001399 0.000000441 4 8 -0.000000300 0.000001422 0.000000637 5 7 0.000000219 -0.000000931 0.000002817 6 7 0.000000027 -0.000000250 -0.000001392 7 7 -0.000000251 0.000000401 0.000003693 8 7 0.000000043 -0.000000908 0.000005128 9 7 -0.000000408 0.000002164 -0.000000783 10 6 -0.000000016 0.000000110 0.000000193 11 6 0.000000138 -0.000000362 -0.000001497 12 6 0.000000193 -0.000001264 0.000001356 13 6 -0.000000022 0.000000418 0.000000380 14 6 -0.000000131 0.000001048 -0.000002567 15 6 0.000000274 -0.000001016 -0.000001696 16 6 0.000000129 -0.000000685 -0.000000031 17 6 -0.000000462 0.000001892 0.000000515 18 6 0.000000350 -0.000001113 -0.000001576 19 6 0.000000009 -0.000000396 -0.000000043 20 6 -0.000000452 0.000002235 0.000000687 21 6 0.000000172 -0.000001707 0.000003848 22 6 0.000000548 -0.000002691 -0.000001993 23 6 -0.000000229 0.000001063 0.000000431 24 6 0.000000064 -0.000000464 -0.000001477 25 6 -0.000000137 0.000000221 0.000004944 26 6 0.000000280 -0.000001291 -0.000001723 27 6 -0.000000176 0.000001050 -0.000000949 28 6 0.000000197 -0.000000604 -0.000001584 29 6 -0.000000355 0.000001741 -0.000000832 30 6 -0.000000161 0.000000897 -0.000001077 31 6 -0.000000237 0.000001626 -0.000000972 32 1 0.000000272 -0.000001261 -0.000001843 33 1 0.000000233 -0.000001385 0.000001351 34 1 0.000000431 -0.000002313 0.000000999 35 1 -0.000000315 0.000001908 -0.000002275 36 1 -0.000000236 0.000001467 -0.000002560 37 1 -0.000000016 0.000000659 -0.000003791 38 1 -0.000000333 0.000001423 0.000001750 39 1 -0.000000576 0.000002775 0.000000817 40 1 0.000000282 -0.000001290 -0.000000192 41 1 -0.000000687 0.000003379 0.000000958 42 1 0.000000439 -0.000002797 0.000003536 43 1 0.000000768 -0.000003585 -0.000002126 44 1 -0.000000404 0.000001155 0.000005877 45 1 0.000000554 -0.000002468 -0.000002095 46 1 -0.000000322 0.000001703 -0.000000761 47 1 0.000000301 -0.000001268 -0.000001793 48 1 -0.000000566 0.000002925 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005877 RMS 0.000001598 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 0.000000022 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -3.87D-11 DEPred=-4.35D-12 R= 8.88D+00 Trust test= 8.88D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-8.77580309D-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= 1.01657685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 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2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.094591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702323 2.570474 2 9 0 -3.565000 -1.114173 1.737625 3 9 0 -6.999092 -1.095569 -1.435156 4 8 0 -0.862143 0.280416 -1.255492 5 7 0 -2.126955 2.034445 0.725082 6 7 0 1.548481 -1.023540 0.234885 7 7 0 -1.823597 2.734437 -0.388031 8 7 0 -3.505518 3.733550 0.729325 9 7 0 8.645258 0.941858 -1.674434 10 6 0 -1.552605 -0.212115 -0.136551 11 6 0 -0.885703 -1.564375 0.263645 12 6 0 -1.427515 0.802200 1.023176 13 6 0 -3.028600 -0.454410 -0.474304 14 6 0 -0.803189 -2.516043 -0.930986 15 6 0 0.477802 -1.384742 0.873812 16 6 0 -3.962325 -0.889772 0.466347 17 6 0 -3.505764 -0.248696 -1.770254 18 6 0 2.649117 -0.969156 1.059426 19 6 0 -5.297603 -1.112386 0.175619 20 6 0 -4.837408 -0.458852 -2.113373 21 6 0 -3.131525 2.640536 1.374637 22 6 0 2.401410 -1.305527 2.367212 23 6 0 -5.712464 -0.887618 -1.128202 24 6 0 3.944254 -0.567406 0.492920 25 6 0 -2.680147 3.741451 -0.342067 26 6 0 5.121816 -0.587515 1.254828 27 6 0 4.012594 -0.151041 -0.844326 28 6 0 6.331143 -0.200198 0.703332 29 6 0 5.217102 0.237923 -1.407370 30 6 0 6.385651 0.216261 -0.634577 31 6 0 7.631341 0.616202 -1.208088 32 1 0 -1.529123 -2.009807 1.028756 33 1 0 -0.369373 1.031727 1.173168 34 1 0 -1.842813 0.403440 1.948688 35 1 0 -0.146162 -2.103341 -1.697946 36 1 0 -1.793757 -2.677182 -1.363967 37 1 0 -0.405018 -3.482866 -0.612481 38 1 0 -1.058666 1.234932 -1.317595 39 1 0 -2.798051 0.078645 -2.523533 40 1 0 -5.985817 -1.448928 0.941721 41 1 0 -5.195615 -0.296157 -3.123579 42 1 0 -3.545619 2.261293 2.298606 43 1 0 3.084233 -1.338157 3.204190 44 1 0 -2.700305 4.504344 -1.108281 45 1 0 5.100820 -0.914036 2.289268 46 1 0 3.102722 -0.136451 -1.433692 47 1 0 7.236268 -0.220335 1.300805 48 1 0 5.259448 0.559870 -2.442487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600762 4.267208 6.291880 0.000000 5 N 5.063943 3.606524 6.180724 2.932412 0.000000 6 N 2.560063 5.330490 8.709491 3.119717 4.806287 7 N 5.921062 4.728922 6.523126 2.774725 1.349457 8 N 7.144553 4.951831 6.341170 4.780279 2.188015 9 N 9.346242 12.843667 15.778278 9.539585 11.090175 10 C 3.853425 2.894129 5.668429 1.404048 2.473726 11 C 2.831030 3.090943 6.362329 2.389893 3.834728 12 C 3.661506 2.958339 6.378668 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906181 14 C 3.915807 4.088315 6.376610 2.815841 5.020145 15 C 1.747397 4.142900 7.830639 3.016975 4.300897 16 C 5.223973 1.350692 3.588875 3.734327 3.462164 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252698 9.966286 4.387394 5.651926 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133426 4.649722 21 C 5.945892 3.797038 6.067248 4.199743 1.341055 22 C 1.710911 6.002586 10.142560 5.127375 5.861578 23 C 7.490148 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631326 11.124445 5.184323 6.609320 25 C 7.062633 5.355854 6.576085 4.014754 2.087750 26 C 4.699993 8.716148 12.426204 6.546967 7.726576 27 C 4.971360 8.063127 11.067902 4.911036 6.703242 28 C 6.074220 9.991935 13.530336 7.470699 8.748344 29 C 6.288586 9.425734 12.288790 6.081290 7.855572 30 C 6.761532 10.315660 13.472683 7.274625 8.810160 31 C 8.186046 11.705958 14.731982 8.500251 10.048526 32 H 2.768402 2.334406 6.068547 3.302691 4.099463 33 H 3.267967 3.890441 7.435181 2.589532 2.072515 34 H 3.397278 2.305130 6.347019 3.353151 2.058671 35 H 4.379797 4.946721 6.931617 2.527982 5.188052 36 H 4.785277 3.898740 5.440780 3.102750 5.164744 37 H 3.825533 4.595562 7.061005 3.845090 5.932526 38 H 5.197538 4.597214 6.382297 0.976513 2.439876 39 H 6.458067 4.490935 4.495786 2.323011 3.850848 40 H 6.934189 2.570190 2.607899 5.836986 5.203041 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850908 3.421819 6.093929 4.874067 2.130738 43 H 2.446362 6.812728 11.102064 6.171095 6.684078 44 H 7.997365 6.357249 7.067209 4.608913 3.128953 45 H 4.430974 8.685666 12.661444 7.039103 7.961215 46 H 4.901271 7.447933 10.147244 3.990701 6.059919 47 H 6.773856 10.846988 14.522294 8.507037 9.648080 48 H 7.112381 9.906898 12.410762 6.241869 8.171096 6 7 8 9 10 6 N 0.000000 7 N 5.087369 0.000000 8 N 6.958253 2.252903 0.000000 9 N 7.607399 10.698835 12.696966 0.000000 10 C 3.226935 2.969654 4.486857 10.377530 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579285 2.425268 3.605171 10.428679 1.545785 13 C 4.666533 3.410018 4.383513 11.818156 1.533410 14 C 3.019466 5.376204 7.008326 10.088753 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294068 4.653272 12.918551 2.574774 17 C 5.492392 3.693144 4.701721 12.209584 2.546597 18 C 1.376308 5.984722 7.752673 6.861462 4.433727 19 C 6.846917 5.213873 5.196274 14.214288 3.864318 20 C 6.827354 4.717729 5.237472 13.562334 3.841697 21 C 6.052019 2.196928 1.323246 12.283116 3.593646 22 C 2.313833 6.462458 7.935161 7.769895 4.806102 23 C 7.389033 5.365671 5.447588 14.484113 4.329446 24 C 2.452421 6.704204 8.605418 5.392099 5.544180 25 C 6.396820 1.322826 1.352472 11.742134 4.116342 26 C 3.741540 7.872300 9.663262 4.830548 6.828232 27 C 2.828038 6.526508 8.607464 4.831675 5.610357 28 C 4.875571 8.735155 10.594099 3.509015 7.928368 29 C 4.212727 7.539434 9.636854 3.509857 6.902640 30 C 5.068657 8.590328 10.586159 2.591064 7.965390 31 C 6.463134 9.723952 11.726084 1.162565 9.283272 32 H 3.327852 4.960025 6.081278 10.933324 2.142473 33 H 2.963555 2.729713 4.163202 9.454125 2.159292 34 H 4.058851 3.300632 3.916767 11.109299 2.193480 35 H 2.788121 5.285240 7.158646 9.303916 2.827149 36 H 4.057267 5.498997 6.957693 11.052912 2.764283 37 H 3.253072 6.381035 7.968074 10.129828 3.498754 38 H 3.782605 1.922947 4.052168 9.714904 1.932041 39 H 5.264601 3.544455 4.943676 11.507190 2.708018 40 H 7.579328 6.049204 5.749355 15.054184 4.727129 41 H 7.569095 5.295114 5.825792 13.971488 4.711786 42 H 6.403040 3.226026 2.152160 12.889663 4.002479 43 H 3.357720 7.319622 8.675942 7.741087 5.824842 44 H 7.100266 2.102367 2.149252 11.905193 4.950400 45 H 4.105069 8.272051 9.904672 5.631900 7.116555 46 H 2.446782 5.796898 7.957663 5.651584 4.833257 47 H 5.842281 9.678016 11.460618 3.491130 8.905636 48 H 4.842188 7.688892 9.846688 3.492782 7.233074 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818041 4.486173 17 C 3.568260 3.636861 1.396242 3.626175 4.914315 18 C 3.671853 4.444991 5.903707 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823827 20 C 4.742190 4.801621 2.440974 4.680277 6.167009 21 C 4.894824 2.531137 3.606642 6.109611 5.429634 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068812 5.083769 2.796136 5.176064 6.524920 24 C 4.937105 5.568922 7.040525 5.325684 3.581817 25 C 5.633712 3.474503 4.212381 6.559423 6.142382 26 C 6.166603 6.699157 8.332880 6.603233 4.727326 27 C 5.217128 5.830181 7.057433 5.365865 4.119317 28 C 7.357797 7.829679 9.436961 7.676772 5.974430 29 C 6.579118 7.097668 8.327156 6.637407 5.504344 30 C 7.539898 8.008560 9.439471 7.696283 6.304057 31 C 8.914087 9.331452 10.738667 9.001613 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107715 33 H 2.798853 1.093089 3.463272 4.147569 2.578108 34 H 2.761835 1.089980 2.830705 4.230452 3.120610 35 H 2.164542 4.181930 3.539028 1.090978 2.742199 36 H 2.170719 4.235409 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779490 3.745089 39 H 3.758318 3.870536 2.129939 3.639792 4.941120 40 H 5.146288 5.084519 3.426270 5.612967 6.464294 41 H 5.626456 5.709689 3.426319 5.387835 7.025085 42 H 5.084482 2.870895 3.915530 6.385462 5.613512 43 H 4.945540 5.449203 7.188814 5.796477 3.496614 44 H 6.481074 4.457462 5.009884 7.274360 6.979283 45 H 6.353310 6.867868 8.598608 6.913305 4.857713 46 H 4.563711 5.238351 6.214068 4.601229 3.711201 47 H 8.297504 8.728333 10.419852 8.653557 6.871320 48 H 7.042617 7.535583 8.578709 6.964298 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812395 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147092 2.424535 0.000000 21 C 3.738756 4.286964 6.822393 4.495994 4.968145 22 C 6.654567 7.289049 1.372883 8.007196 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913193 7.792709 1.469597 9.263348 9.160903 25 C 4.872960 4.317711 7.249487 5.538845 5.043198 26 C 9.123304 9.148829 2.509596 10.488302 10.514156 27 C 8.115597 7.575790 2.480454 9.415107 8.945823 28 C 10.319262 10.143260 3.778282 11.676400 11.521166 29 C 9.436333 8.743962 3.759877 10.718592 10.103321 30 C 10.464987 9.967249 4.270427 11.786439 11.340179 31 C 11.810367 11.184775 5.698906 13.117174 12.547708 32 H 2.737015 3.852672 4.305994 3.966693 4.819044 33 H 4.135343 4.487780 3.623224 5.466240 5.743389 34 H 2.891724 4.125679 4.780402 4.168583 5.119716 35 H 4.551924 3.838212 4.086938 5.570420 4.988458 36 H 3.353740 2.998931 5.341284 4.134713 3.840105 37 H 4.532377 4.627626 4.294386 5.493420 5.571661 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603569 3.866747 2.148513 40 H 2.152476 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915732 3.400197 1.084112 42 H 3.668791 4.780926 7.095500 4.354105 5.341673 43 H 7.573031 8.328270 2.219346 8.915065 9.581338 44 H 5.759222 4.866042 7.954525 6.319969 5.496430 45 H 9.244687 9.539167 2.743428 10.612920 10.879284 46 H 7.354763 6.618004 2.667357 8.608589 7.975686 47 H 11.249576 11.172443 4.654133 12.615853 12.549389 48 H 9.777724 8.828059 4.627650 11.004647 10.153453 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037194 8.844632 0.000000 24 C 7.818885 2.537353 9.797080 0.000000 25 C 2.088739 7.657311 5.589385 7.946456 0.000000 26 C 8.862973 3.025483 11.097320 1.402697 9.064252 27 C 7.984681 3.773953 9.757043 1.402233 7.758643 28 C 9.902651 4.408293 12.201456 2.424119 9.891047 29 C 9.122043 4.955585 10.990914 2.424830 8.704948 30 C 10.024504 5.215434 12.158396 2.801036 9.731456 31 C 11.252007 6.620270 13.428513 4.229534 10.809438 32 H 4.930823 4.211480 4.838607 5.685552 6.023369 33 H 3.202864 3.816509 6.126076 4.650521 3.870171 34 H 2.644789 4.594471 5.109627 6.045821 4.134127 35 H 6.391989 4.863346 5.725933 4.887790 6.513147 36 H 6.129250 5.779495 4.314440 6.389363 6.559636 37 H 6.991318 4.636315 5.930452 5.351448 7.578924 38 H 3.677035 5.657196 5.118488 5.617437 3.140621 39 H 4.676561 7.271157 3.372597 7.414517 4.264838 40 H 5.005808 8.508711 2.162030 9.979219 6.286143 41 H 5.754875 9.427747 2.144408 9.833100 5.510596 42 H 1.081211 6.934989 5.133602 8.207329 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462058 44 H 3.134424 8.477096 6.176306 8.510973 1.081432 45 H 9.013492 2.728764 11.340499 2.164408 9.441448 46 H 7.379987 4.038001 8.852406 2.146097 7.047791 47 H 10.755518 5.068601 13.191475 3.407417 10.804170 48 H 9.450293 5.897566 11.144749 3.408387 8.807463 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137920 8.072445 7.516551 8.388427 33 H 5.725536 4.966976 6.829004 6.204675 7.040119 34 H 7.068910 6.511080 8.290286 7.818754 8.626466 35 H 6.226411 4.672835 7.165443 5.859228 7.012552 36 H 7.684396 6.353355 8.742035 7.592882 8.706707 37 H 6.512741 5.538060 7.608097 6.788546 7.732866 38 H 6.938085 5.278502 7.794422 6.355104 7.544671 39 H 8.800232 7.018360 9.686723 8.094063 9.376965 40 H 11.145384 10.239272 12.382393 11.570181 12.582162 41 H 11.211812 9.487211 12.145807 10.566707 11.856789 42 H 9.183115 8.533695 10.303119 9.726950 10.555370 43 H 2.918085 4.319905 4.253430 5.319741 5.296386 44 H 9.627922 8.173451 10.343196 8.998729 10.058163 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357898 3.258343 0.000000 34 H 9.988498 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256967 4.739253 0.000000 36 H 9.985146 2.498108 4.714014 4.523973 1.776346 37 H 9.041027 2.475313 4.855035 4.871368 1.774353 38 H 8.712693 4.031751 2.592358 3.460473 3.481579 39 H 10.525758 4.311678 4.524648 4.584620 3.532021 40 H 13.939635 4.492692 6.144238 4.648627 6.441868 41 H 13.001242 5.798418 6.596812 6.120345 5.549354 42 H 11.829102 4.890917 3.587058 2.544328 6.824863 43 H 6.630528 5.144577 4.654975 5.374497 5.920463 44 H 11.039498 6.955052 4.764171 5.186305 7.108647 45 H 4.580028 6.837087 5.912249 7.075718 6.696502 46 H 4.596277 5.570198 4.496199 6.015838 3.807064 47 H 2.674027 8.950324 7.709068 9.123517 8.187704 48 H 2.674470 8.045959 6.706656 8.351587 6.071874 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980847 4.814775 0.000000 39 H 3.154011 4.697136 2.411793 0.000000 40 H 4.939451 6.139850 6.048507 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393121 7.164717 4.507246 5.345637 4.643430 43 H 6.815851 5.598359 6.650634 8.331590 9.348627 44 H 7.243033 8.325244 3.664403 4.647506 7.102010 45 H 7.999376 6.733001 7.454314 9.302722 11.181034 46 H 5.516855 4.917024 4.383072 6.004427 9.485079 47 H 9.730286 8.526080 8.819283 10.742557 13.283897 48 H 7.835140 7.195750 6.452879 8.072264 11.914030 41 42 43 44 45 41 H 0.000000 42 H 6.217968 0.000000 43 H 10.472932 7.598095 0.000000 44 H 5.773458 4.165658 9.284024 0.000000 45 H 11.648917 9.211065 2.254681 10.087603 0.000000 46 H 8.470161 7.992476 4.791074 7.437607 4.296215 47 H 13.195933 11.108698 4.702319 11.263293 2.453246 48 H 10.512137 10.144062 6.341847 8.983131 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499016905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1943. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2317 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 -0.000002997 -0.000002141 2 9 0.000000378 -0.000002107 -0.000000491 3 9 -0.000000400 0.000001366 0.000000429 4 8 -0.000000292 0.000001362 0.000000582 5 7 0.000000070 -0.000000906 0.000002861 6 7 0.000000184 -0.000000239 -0.000001388 7 7 -0.000000178 0.000000216 0.000003759 8 7 0.000000035 -0.000000886 0.000005070 9 7 -0.000000417 0.000002182 -0.000000794 10 6 -0.000000046 0.000000037 0.000000248 11 6 0.000000121 -0.000000336 -0.000001405 12 6 0.000000179 -0.000001088 0.000001334 13 6 -0.000000256 0.000000411 0.000000053 14 6 -0.000000132 0.000000951 -0.000002622 15 6 0.000000188 -0.000001006 -0.000001465 16 6 0.000000267 -0.000000688 0.000000112 17 6 -0.000000285 0.000001867 0.000000783 18 6 0.000000233 -0.000001174 -0.000001683 19 6 0.000000182 -0.000000406 0.000000196 20 6 -0.000000432 0.000002248 0.000000646 21 6 0.000000414 -0.000001810 0.000003805 22 6 0.000000670 -0.000002580 -0.000001943 23 6 -0.000000204 0.000001128 0.000000248 24 6 0.000000183 -0.000000467 -0.000001395 25 6 -0.000000286 0.000000339 0.000005075 26 6 0.000000287 -0.000001305 -0.000001786 27 6 -0.000000222 0.000001084 -0.000000969 28 6 0.000000097 -0.000000708 -0.000001402 29 6 -0.000000446 0.000001769 -0.000000855 30 6 -0.000000189 0.000000898 -0.000001097 31 6 -0.000000148 0.000001637 -0.000000985 32 1 0.000000342 -0.000001226 -0.000001876 33 1 0.000000222 -0.000001378 0.000001379 34 1 0.000000438 -0.000002317 0.000000951 35 1 -0.000000310 0.000001922 -0.000002277 36 1 -0.000000207 0.000001490 -0.000002545 37 1 -0.000000037 0.000000668 -0.000003787 38 1 -0.000000332 0.000001464 0.000001740 39 1 -0.000000587 0.000002753 0.000000850 40 1 0.000000218 -0.000001305 -0.000000183 41 1 -0.000000721 0.000003372 0.000000930 42 1 0.000000428 -0.000002736 0.000003501 43 1 0.000000789 -0.000003587 -0.000002124 44 1 -0.000000389 0.000001153 0.000005848 45 1 0.000000557 -0.000002484 -0.000002130 46 1 -0.000000295 0.000001734 -0.000000762 47 1 0.000000337 -0.000001284 -0.000001805 48 1 -0.000000562 0.000002968 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000043 Search for a local minimum. Step number 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= -5.37D-11 DEPred=-9.09D-12 R= 5.90D+00 Trust test= 5.90D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.17456691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35533 0.64467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 0.00000 2.49978 R13 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-0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 -0.00000 0.00000 0.01069 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 -0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D111 3.13330 0.00000 -0.00000 0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.813884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702339 2.570474 2 9 0 -3.564997 -1.114161 1.737632 3 9 0 -6.999098 -1.095565 -1.435141 4 8 0 -0.862144 0.280400 -1.255501 5 7 0 -2.126943 2.034447 0.725066 6 7 0 1.548478 -1.023543 0.234888 7 7 0 -1.823586 2.734429 -0.388054 8 7 0 -3.505495 3.733560 0.729305 9 7 0 8.645246 0.941894 -1.674420 10 6 0 -1.552604 -0.212121 -0.136556 11 6 0 -0.885706 -1.564382 0.263648 12 6 0 -1.427507 0.802200 1.023165 13 6 0 -3.028601 -0.454414 -0.474303 14 6 0 -0.803194 -2.516056 -0.930979 15 6 0 0.477800 -1.384749 0.873815 16 6 0 -3.962325 -0.889767 0.466354 17 6 0 -3.505768 -0.248707 -1.770253 18 6 0 2.649114 -0.969163 1.059428 19 6 0 -5.297605 -1.112377 0.175630 20 6 0 -4.837413 -0.458861 -2.113368 21 6 0 -3.131506 2.640547 1.374622 22 6 0 2.401410 -1.305541 2.367212 23 6 0 -5.712468 -0.887617 -1.128192 24 6 0 3.944251 -0.567406 0.492923 25 6 0 -2.680131 3.741448 -0.342092 26 6 0 5.121819 -0.587554 1.254819 27 6 0 4.012581 -0.150995 -0.844309 28 6 0 6.331144 -0.200228 0.703326 29 6 0 5.217087 0.237979 -1.407351 30 6 0 6.385643 0.216279 -0.634569 31 6 0 7.631331 0.616230 -1.208077 32 1 0 -1.529127 -2.009807 1.028761 33 1 0 -0.369364 1.031723 1.173154 34 1 0 -1.842805 0.403447 1.948681 35 1 0 -0.146165 -2.103361 -1.697939 36 1 0 -1.793763 -2.677193 -1.363960 37 1 0 -0.405028 -3.482879 -0.612468 38 1 0 -1.058663 1.234916 -1.317610 39 1 0 -2.798055 0.078626 -2.523536 40 1 0 -5.985818 -1.448912 0.941737 41 1 0 -5.195622 -0.296171 -3.123574 42 1 0 -3.545598 2.261314 2.298595 43 1 0 3.084233 -1.338171 3.204189 44 1 0 -2.700287 4.504336 -1.108311 45 1 0 5.100830 -0.914115 2.289246 46 1 0 3.102704 -0.136376 -1.433667 47 1 0 7.236275 -0.220395 1.300789 48 1 0 5.259427 0.559963 -2.442456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600770 4.267208 6.291880 0.000000 5 N 5.063955 3.606525 6.180725 2.932412 0.000000 6 N 2.560063 5.330486 8.709491 3.119715 4.806276 7 N 5.921075 4.728921 6.523126 2.774725 1.349457 8 N 7.144565 4.951834 6.341177 4.780280 2.188015 9 N 9.346241 12.843657 15.778276 9.539577 11.090143 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661518 2.958339 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915801 4.088318 6.376613 2.815839 5.020146 15 C 1.747397 4.142898 7.830638 3.016978 4.300896 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252693 9.966286 4.387395 5.651919 19 C 6.530858 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649724 21 C 5.945903 3.797042 6.067254 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127381 5.861582 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631320 11.124444 5.184321 6.609305 25 C 7.062646 5.355855 6.576088 4.014754 2.087750 26 C 4.699992 8.716146 12.426206 6.546973 7.726582 27 C 4.971359 8.063114 11.067898 4.911020 6.703197 28 C 6.074219 9.991931 13.530337 7.470703 8.748342 29 C 6.288585 9.425720 12.288787 6.081275 7.855525 30 C 6.761531 10.315651 13.472682 7.274619 8.810134 31 C 8.186045 11.705948 14.731981 8.500244 10.048497 32 H 2.768401 2.334406 6.068545 3.302691 4.099464 33 H 3.267981 3.890440 7.435181 2.589533 2.072515 34 H 3.397288 2.305130 6.347018 3.353151 2.058671 35 H 4.379792 4.946724 6.931624 2.527982 5.188052 36 H 4.785273 3.898745 5.440784 3.102746 5.164744 37 H 3.825523 4.595563 7.061006 3.845090 5.932526 38 H 5.197548 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323010 3.850849 40 H 6.934188 2.570191 2.607899 5.836986 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850919 3.421825 6.093938 4.874069 2.130738 43 H 2.446363 6.812726 11.102063 6.171102 6.684083 44 H 7.997378 6.357250 7.067212 4.608913 3.128953 45 H 4.430973 8.685670 12.661447 7.039116 7.961242 46 H 4.901270 7.447915 10.147239 3.990672 6.059852 47 H 6.773856 10.846988 14.522296 8.507045 9.648089 48 H 7.112380 9.906881 12.410757 6.241846 8.171031 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958241 2.252903 0.000000 9 N 7.607399 10.698803 12.696922 0.000000 10 C 3.226931 2.969654 4.486859 10.377520 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579275 2.425268 3.605171 10.428655 1.545785 13 C 4.666530 3.410017 4.383517 11.818150 1.533410 14 C 3.019470 5.376203 7.008328 10.088764 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653277 12.918543 2.574774 17 C 5.492391 3.693144 4.701727 12.209581 2.546597 18 C 1.376308 5.984718 7.752664 6.861462 4.433726 19 C 6.846915 5.213872 5.196280 14.214282 3.864318 20 C 6.827354 4.717729 5.237479 13.562333 3.841697 21 C 6.052008 2.196928 1.323246 12.283077 3.593649 22 C 2.313833 6.462464 7.935163 7.769894 4.806105 23 C 7.389032 5.365671 5.447595 14.484110 4.329446 24 C 2.452421 6.704191 8.605400 5.392098 5.544175 25 C 6.396810 1.322826 1.352472 11.742094 4.116343 26 C 3.741539 7.872309 9.663268 4.830548 6.828235 27 C 2.828040 6.526461 8.607410 4.831675 5.610342 28 C 4.875570 8.735156 10.594095 3.509015 7.928368 29 C 4.212728 7.539384 9.636795 3.509857 6.902624 30 C 5.068657 8.590303 10.586125 2.591064 7.965382 31 C 6.463134 9.723922 11.726043 1.162565 9.283264 32 H 3.327853 4.960025 6.081281 10.933325 2.142472 33 H 2.963542 2.729714 4.163201 9.454097 2.159293 34 H 4.058841 3.300632 3.916767 11.109276 2.193480 35 H 2.788125 5.285239 7.158649 9.303926 2.827150 36 H 4.057270 5.498994 6.957696 11.052922 2.764282 37 H 3.253081 6.381034 7.968077 10.129849 3.498754 38 H 3.782601 1.922947 4.052169 9.714888 1.932041 39 H 5.264601 3.544455 4.943681 11.507188 2.708017 40 H 7.579326 6.049203 5.749360 15.054178 4.727129 41 H 7.569096 5.295115 5.825799 13.971489 4.711786 42 H 6.403029 3.226026 2.152159 12.889624 4.002482 43 H 3.357720 7.319629 8.675946 7.741085 5.824845 44 H 7.100256 2.102367 2.149252 11.905151 4.950400 45 H 4.105066 8.272082 9.904703 5.631901 7.116564 46 H 2.446785 5.796824 7.957584 5.651584 4.833231 47 H 5.842280 9.678030 11.460628 3.491130 8.905640 48 H 4.842190 7.688820 9.846606 3.492782 7.233053 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444985 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823825 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568910 7.040522 5.325689 3.581816 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699161 8.332882 6.603227 4.727325 27 C 5.217130 5.830146 7.057422 5.365885 4.119318 28 C 7.357796 7.829677 9.436962 7.676770 5.974429 29 C 6.579120 7.097632 8.327145 6.637426 5.504344 30 C 7.539898 8.008540 9.439465 7.696291 6.304057 31 C 8.914088 9.331430 10.738661 9.001623 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235409 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745090 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709689 3.426319 5.387836 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449207 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353307 6.867888 8.598614 6.913289 4.857710 46 H 4.563715 5.238298 6.214051 4.601262 3.711203 47 H 8.297502 8.728339 10.419856 8.653549 6.871319 48 H 7.042620 7.535536 8.578694 6.964326 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812395 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738761 4.286969 6.822384 4.496000 4.968151 22 C 6.654566 7.289051 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913189 7.792709 1.469597 9.263345 9.160903 25 C 4.872963 4.317715 7.249481 5.538848 5.043202 26 C 9.123304 9.148832 2.509596 10.488302 10.514159 27 C 8.115587 7.575783 2.480454 9.415099 8.945819 28 C 10.319260 10.143263 3.778282 11.676399 11.521168 29 C 9.436323 8.743955 3.759877 10.718584 10.103317 30 C 10.464981 9.967247 4.270427 11.786434 11.340178 31 C 11.810360 11.184772 5.698906 13.117168 12.547707 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780395 4.168582 5.119716 35 H 4.551929 3.838216 4.086938 5.570426 4.988463 36 H 3.353744 2.998930 5.341285 4.134718 3.840106 37 H 4.532378 4.627626 4.294391 5.493422 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668798 4.780932 7.095490 4.354113 5.341681 43 H 7.573030 8.328272 2.219346 8.915064 9.581339 44 H 5.759224 4.866044 7.954520 6.319971 5.496433 45 H 9.244691 9.539173 2.743427 10.612922 10.879289 46 H 7.354748 6.617992 2.667358 8.608577 7.975678 47 H 11.249577 11.172448 4.654133 12.615854 12.549393 48 H 9.777709 8.828049 4.627650 11.004636 10.153446 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037200 8.844632 0.000000 24 C 7.818867 2.537353 9.797079 0.000000 25 C 2.088739 7.657316 5.589389 7.946440 0.000000 26 C 8.862977 3.025483 11.097322 1.402697 9.064260 27 C 7.984632 3.773952 9.757037 1.402233 7.758591 28 C 9.902646 4.408293 12.201457 2.424119 9.891046 29 C 9.121990 4.955584 10.990908 2.424829 8.704890 30 C 10.024473 5.215433 12.158394 2.801035 9.731424 31 C 11.251971 6.620269 13.428511 4.229534 10.809402 32 H 4.930825 4.211480 4.838605 5.685552 6.023370 33 H 3.202863 3.816513 6.126076 4.650506 3.870171 34 H 2.644789 4.594472 5.109626 6.045809 4.134127 35 H 6.391992 4.863343 5.725939 4.887794 6.513148 36 H 6.129254 5.779493 4.314443 6.389367 6.559636 37 H 6.991320 4.636312 5.930453 5.351458 7.578925 38 H 3.677036 5.657202 5.118488 5.617432 3.140621 39 H 4.676566 7.271160 3.372597 7.414517 4.264841 40 H 5.005813 8.508709 2.162030 9.979216 6.286146 41 H 5.754881 9.427749 2.144408 9.833102 5.510600 42 H 1.081211 6.934988 5.133610 8.207310 3.148502 43 H 7.603481 1.080668 9.816031 2.946977 8.462065 44 H 3.134424 8.477101 6.176308 8.510958 1.081432 45 H 9.013518 2.728765 11.340502 2.164407 9.441481 46 H 7.379916 4.037999 8.852397 2.146097 7.047711 47 H 10.755526 5.068601 13.191478 3.407417 10.804183 48 H 9.450221 5.897565 11.144741 3.408387 8.807380 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137923 8.072444 7.516554 8.388427 33 H 5.725541 4.966933 6.829001 6.204633 7.040095 34 H 7.068912 6.511048 8.290283 7.818722 8.626446 35 H 6.226404 4.672856 7.165439 5.859248 7.012560 36 H 7.684391 6.353372 8.742033 7.592900 8.706714 37 H 6.512734 5.538093 7.608097 6.788579 7.732883 38 H 6.938094 5.278473 7.794426 6.355075 7.544658 39 H 8.800237 7.018354 9.686727 8.094057 9.376964 40 H 11.145383 10.239264 12.382391 11.570172 12.582156 41 H 11.211816 9.487209 12.145811 10.566705 11.856790 42 H 9.183116 8.533648 10.303111 9.726899 10.555338 43 H 2.918086 4.319902 4.253430 5.319738 5.296384 44 H 9.627932 8.173396 10.343196 8.998669 10.058131 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357872 3.258344 0.000000 34 H 9.988476 2.601624 1.779663 0.000000 35 H 8.253822 3.058795 4.256964 4.739252 0.000000 36 H 9.985155 2.498109 4.714013 4.523974 1.776346 37 H 9.041046 2.475312 4.855034 4.871368 1.774353 38 H 8.712679 4.031751 2.592359 3.460473 3.481579 39 H 10.525756 4.311675 4.524649 4.584619 3.532025 40 H 13.939629 4.492691 6.144238 4.648626 6.441874 41 H 13.001244 5.798415 6.596813 6.120344 5.549359 42 H 11.829065 4.890921 3.587056 2.544329 6.824867 43 H 6.630526 5.144577 4.654980 5.374499 5.920460 44 H 11.039459 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837082 5.912273 7.075735 6.696484 46 H 4.596278 5.570202 4.496135 6.015792 3.807101 47 H 2.674027 8.950322 7.709076 9.123522 8.187695 48 H 2.674469 8.045964 6.706600 8.351544 6.071904 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939457 6.139852 6.048506 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393128 7.164720 4.507247 5.345642 4.643438 43 H 6.815849 5.598356 6.650642 8.331594 9.348625 44 H 7.243032 8.325244 3.664403 4.647508 7.102012 45 H 7.999360 6.732976 7.454334 9.302730 11.181035 46 H 5.516883 4.917076 4.383023 6.004415 9.485069 47 H 9.730279 8.526070 8.819294 10.742563 13.283897 48 H 7.835165 7.195796 6.452837 8.072253 11.914020 41 42 43 44 45 41 H 0.000000 42 H 6.217976 0.000000 43 H 10.472934 7.598095 0.000000 44 H 5.773461 4.165658 9.284031 0.000000 45 H 11.648923 9.211088 2.254685 10.087638 0.000000 46 H 8.470156 7.992409 4.791071 7.437525 4.296215 47 H 13.195939 11.108703 4.702319 11.263309 2.453247 48 H 10.512133 10.143994 6.341844 8.983044 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501683822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2964 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002929 -0.000001981 2 9 0.000000457 -0.000002138 -0.000000291 3 9 -0.000000226 0.000001399 0.000000450 4 8 -0.000000294 0.000001355 0.000000620 5 7 0.000000029 -0.000000887 0.000002976 6 7 0.000000083 -0.000000243 -0.000001470 7 7 -0.000000112 0.000000433 0.000003517 8 7 0.000000052 -0.000001075 0.000005255 9 7 -0.000000456 0.000002148 -0.000000771 10 6 0.000000013 0.000000085 0.000000196 11 6 0.000000083 -0.000000362 -0.000001529 12 6 0.000000237 -0.000001314 0.000001333 13 6 -0.000000015 0.000000432 0.000000327 14 6 -0.000000126 0.000001021 -0.000002596 15 6 0.000000277 -0.000000992 -0.000001592 16 6 0.000000014 -0.000000693 -0.000000082 17 6 -0.000000420 0.000001896 0.000000555 18 6 0.000000221 -0.000001156 -0.000001593 19 6 0.000000062 -0.000000385 -0.000000036 20 6 -0.000000518 0.000002217 0.000000702 21 6 0.000000133 -0.000001636 0.000003875 22 6 0.000000556 -0.000002670 -0.000001889 23 6 -0.000000229 0.000001064 0.000000449 24 6 0.000000146 -0.000000450 -0.000001463 25 6 -0.000000160 0.000000260 0.000004952 26 6 0.000000319 -0.000001287 -0.000001708 27 6 -0.000000177 0.000001071 -0.000001016 28 6 0.000000180 -0.000000609 -0.000001576 29 6 -0.000000310 0.000001743 -0.000000813 30 6 -0.000000186 0.000000901 -0.000001115 31 6 -0.000000223 0.000001629 -0.000000959 32 1 0.000000299 -0.000001256 -0.000001837 33 1 0.000000247 -0.000001368 0.000001363 34 1 0.000000426 -0.000002308 0.000000987 35 1 -0.000000320 0.000001910 -0.000002264 36 1 -0.000000222 0.000001476 -0.000002549 37 1 -0.000000025 0.000000664 -0.000003786 38 1 -0.000000348 0.000001465 0.000001761 39 1 -0.000000556 0.000002779 0.000000817 40 1 0.000000285 -0.000001289 -0.000000207 41 1 -0.000000691 0.000003382 0.000000939 42 1 0.000000478 -0.000002753 0.000003440 43 1 0.000000767 -0.000003586 -0.000002142 44 1 -0.000000395 0.000001160 0.000005856 45 1 0.000000550 -0.000002464 -0.000002096 46 1 -0.000000324 0.000001702 -0.000000763 47 1 0.000000307 -0.000001266 -0.000001791 48 1 -0.000000568 0.000002922 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005856 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000026 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= 3.91D-11 DEPred=-1.81D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.14534343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61621 0.38379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 -0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 0.00000 1.94124 A16 1.96922 -0.00000 -0.00000 0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 -0.00000 0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 -0.00000 0.00000 -0.00000 1.89660 A35 1.89143 0.00000 -0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 -0.00000 0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 -0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 0.00000 2.05589 A44 2.09336 0.00000 -0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 -0.00000 0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 -0.00000 0.00000 2.20582 A48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 -0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12170 -0.00000 -0.00000 0.00000 -0.00000 2.12170 A53 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 -0.00000 0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 0.00000 1.92217 A58 2.10715 0.00000 -0.00000 0.00000 -0.00000 2.10715 A59 2.25386 0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 0.00000 -0.00000 2.08504 A62 2.12910 0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12532 0.00000 0.00000 -0.00000 0.00000 2.12532 A64 2.08489 -0.00000 -0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 -0.00000 0.00000 -0.00000 2.07298 A66 2.00230 0.00000 -0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 0.00000 2.12290 A68 2.15798 -0.00000 -0.00000 0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 0.00000 2.10987 A73 2.07317 -0.00000 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0.00295 D79 0.00213 -0.00000 -0.00000 -0.00000 -0.00000 0.00213 D80 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D82 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D83 3.13250 0.00000 -0.00000 0.00000 -0.00000 3.13250 D84 -0.00791 0.00000 -0.00000 0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 D86 -3.13672 -0.00000 -0.00000 -0.00000 -0.00000 -3.13672 D87 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D88 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00147 D89 -3.05751 -0.00000 -0.00001 -0.00000 -0.00001 -3.05752 D90 0.08456 -0.00000 -0.00001 -0.00000 -0.00001 0.08455 D91 0.08762 -0.00000 -0.00001 -0.00000 -0.00001 0.08761 D92 -3.05349 -0.00000 -0.00001 -0.00000 -0.00001 -3.05351 D93 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00154 0.00000 -0.00000 0.00000 0.00000 0.00154 D95 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.381279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702337 2.570473 2 9 0 -3.564998 -1.114165 1.737630 3 9 0 -6.999097 -1.095565 -1.435144 4 8 0 -0.862144 0.280404 -1.255499 5 7 0 -2.126946 2.034446 0.725071 6 7 0 1.548479 -1.023542 0.234886 7 7 0 -1.823589 2.734431 -0.388047 8 7 0 -3.505501 3.733557 0.729312 9 7 0 8.645250 0.941884 -1.674423 10 6 0 -1.552604 -0.212120 -0.136555 11 6 0 -0.885705 -1.564380 0.263646 12 6 0 -1.427509 0.802200 1.023168 13 6 0 -3.028601 -0.454412 -0.474303 14 6 0 -0.803193 -2.516052 -0.930982 15 6 0 0.477800 -1.384747 0.873813 16 6 0 -3.962325 -0.889769 0.466352 17 6 0 -3.505767 -0.248703 -1.770253 18 6 0 2.649115 -0.969161 1.059427 19 6 0 -5.297604 -1.112380 0.175627 20 6 0 -4.837412 -0.458858 -2.113369 21 6 0 -3.131510 2.640544 1.374628 22 6 0 2.401410 -1.305539 2.367211 23 6 0 -5.712467 -0.887616 -1.128194 24 6 0 3.944252 -0.567406 0.492922 25 6 0 -2.680135 3.741449 -0.342084 26 6 0 5.121817 -0.587538 1.254823 27 6 0 4.012586 -0.151012 -0.844315 28 6 0 6.331143 -0.200215 0.703329 29 6 0 5.217092 0.237960 -1.407357 30 6 0 6.385646 0.216275 -0.634570 31 6 0 7.631334 0.616223 -1.208079 32 1 0 -1.529126 -2.009808 1.028758 33 1 0 -0.369366 1.031724 1.173157 34 1 0 -1.842807 0.403445 1.948683 35 1 0 -0.146164 -2.103355 -1.697942 36 1 0 -1.793761 -2.677189 -1.363963 37 1 0 -0.405026 -3.482876 -0.612473 38 1 0 -1.058664 1.234920 -1.317606 39 1 0 -2.798055 0.078632 -2.523535 40 1 0 -5.985818 -1.448916 0.941733 41 1 0 -5.195621 -0.296166 -3.123575 42 1 0 -3.545602 2.261308 2.298599 43 1 0 3.084233 -1.338170 3.204188 44 1 0 -2.700292 4.504339 -1.108301 45 1 0 5.100825 -0.914084 2.289255 46 1 0 3.102711 -0.136404 -1.433676 47 1 0 7.236272 -0.220370 1.300797 48 1 0 5.259435 0.559930 -2.442467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063952 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709491 3.119716 4.806279 7 N 5.921072 4.728922 6.523126 2.774725 1.349457 8 N 7.144562 4.951834 6.341176 4.780280 2.188015 9 N 9.346241 12.843659 15.778277 9.539580 11.090152 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661515 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300896 16 C 5.223973 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945900 3.797041 6.067253 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127380 5.861581 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124445 5.184322 6.609309 25 C 7.062643 5.355855 6.576087 4.014754 2.087749 26 C 4.699993 8.716145 12.426205 6.546971 7.726578 27 C 4.971359 8.063118 11.067900 4.911026 6.703212 28 C 6.074220 9.991931 13.530337 7.470701 8.748340 29 C 6.288585 9.425725 12.288789 6.081280 7.855540 30 C 6.761531 10.315653 13.472683 7.274621 8.810141 31 C 8.186045 11.705951 14.731982 8.500246 10.048505 32 H 2.768401 2.334406 6.068545 3.302691 4.099464 33 H 3.267978 3.890441 7.435181 2.589533 2.072515 34 H 3.397285 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946724 6.931623 2.527982 5.188052 36 H 4.785274 3.898744 5.440783 3.102746 5.164744 37 H 3.825525 4.595563 7.061006 3.845090 5.932526 38 H 5.197546 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323010 3.850848 40 H 6.934188 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850916 3.421824 6.093936 4.874068 2.130738 43 H 2.446363 6.812726 11.102063 6.171101 6.684082 44 H 7.997375 6.357250 7.067211 4.608913 3.128953 45 H 4.430974 8.685667 12.661446 7.039111 7.961230 46 H 4.901271 7.447922 10.147242 3.990683 6.059875 47 H 6.773856 10.846986 14.522295 8.507042 9.648083 48 H 7.112381 9.906887 12.410760 6.241855 8.171053 6 7 8 9 10 6 N 0.000000 7 N 5.087362 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698812 12.696934 0.000000 10 C 3.226932 2.969654 4.486859 10.377523 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428662 1.545785 13 C 4.666531 3.410017 4.383516 11.818152 1.533410 14 C 3.019469 5.376203 7.008328 10.088761 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294067 4.653276 12.918545 2.574774 17 C 5.492392 3.693144 4.701726 12.209582 2.546597 18 C 1.376308 5.984719 7.752666 6.861462 4.433726 19 C 6.846916 5.213872 5.196278 14.214284 3.864318 20 C 6.827355 4.717728 5.237477 13.562335 3.841697 21 C 6.052010 2.196928 1.323246 12.283087 3.593648 22 C 2.313833 6.462463 7.935162 7.769894 4.806104 23 C 7.389033 5.365670 5.447594 14.484111 4.329446 24 C 2.452421 6.704195 8.605404 5.392099 5.544176 25 C 6.396813 1.322826 1.352472 11.742105 4.116343 26 C 3.741539 7.872304 9.663263 4.830549 6.828233 27 C 2.828039 6.526477 8.607427 4.831675 5.610347 28 C 4.875570 8.735154 10.594093 3.509015 7.928368 29 C 4.212728 7.539400 9.636814 3.509858 6.902630 30 C 5.068657 8.590310 10.586134 2.591064 7.965384 31 C 6.463134 9.723931 11.726054 1.162565 9.283266 32 H 3.327852 4.960025 6.081280 10.933325 2.142472 33 H 2.963545 2.729713 4.163201 9.454104 2.159293 34 H 4.058843 3.300632 3.916767 11.109282 2.193480 35 H 2.788124 5.285240 7.158649 9.303923 2.827150 36 H 4.057270 5.498995 6.957696 11.052919 2.764282 37 H 3.253079 6.381034 7.968076 10.129843 3.498754 38 H 3.782602 1.922947 4.052169 9.714893 1.932041 39 H 5.264601 3.544455 4.943680 11.507190 2.708017 40 H 7.579327 6.049203 5.749359 15.054180 4.727129 41 H 7.569096 5.295114 5.825798 13.971490 4.711786 42 H 6.403031 3.226026 2.152159 12.889634 4.002482 43 H 3.357720 7.319628 8.675945 7.741086 5.824844 44 H 7.100259 2.102367 2.149252 11.905163 4.950400 45 H 4.105067 8.272069 9.904688 5.631901 7.116560 46 H 2.446784 5.796850 7.957612 5.651584 4.833241 47 H 5.842280 9.678023 11.460620 3.491130 8.905638 48 H 4.842189 7.688844 9.846633 3.492782 7.233060 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444986 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429632 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568913 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166602 6.699157 8.332881 6.603231 4.727325 27 C 5.217129 5.830157 7.057426 5.365878 4.119317 28 C 7.357796 7.829675 9.436961 7.676772 5.974429 29 C 6.579120 7.097644 8.327149 6.637420 5.504344 30 C 7.539898 8.008545 9.439467 7.696289 6.304057 31 C 8.914088 9.331436 10.738663 9.001620 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235409 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626456 5.709689 3.426319 5.387836 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613511 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353308 6.867879 8.598611 6.913296 4.857711 46 H 4.563714 5.238316 6.214057 4.601251 3.711202 47 H 8.297503 8.728335 10.419854 8.653553 6.871319 48 H 7.042619 7.535551 8.578700 6.964316 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286968 6.822386 4.495998 4.968150 22 C 6.654566 7.289051 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792709 1.469597 9.263346 9.160903 25 C 4.872962 4.317714 7.249482 5.538847 5.043201 26 C 9.123304 9.148831 2.509596 10.488301 10.514158 27 C 8.115590 7.575786 2.480454 9.415102 8.945821 28 C 10.319260 10.143262 3.778282 11.676399 11.521168 29 C 9.436326 8.743959 3.759877 10.718587 10.103319 30 C 10.464982 9.967248 4.270427 11.786436 11.340179 31 C 11.810362 11.184774 5.698906 13.117170 12.547708 32 H 2.737014 3.852670 4.305993 3.966692 4.819042 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168582 5.119716 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353744 2.998930 5.341285 4.134717 3.840106 37 H 4.532377 4.627626 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152477 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668797 4.780931 7.095491 4.354111 5.341679 43 H 7.573030 8.328272 2.219346 8.915064 9.581339 44 H 5.759224 4.866044 7.954521 6.319971 5.496432 45 H 9.244688 9.539171 2.743428 10.612921 10.879287 46 H 7.354753 6.617997 2.667358 8.608582 7.975682 47 H 11.249576 11.172446 4.654133 12.615853 12.549392 48 H 9.777715 8.828053 4.627650 11.004640 10.153450 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037199 8.844632 0.000000 24 C 7.818872 2.537353 9.797080 0.000000 25 C 2.088739 7.657315 5.589388 7.946444 0.000000 26 C 8.862972 3.025483 11.097321 1.402697 9.064254 27 C 7.984648 3.773953 9.757040 1.402233 7.758608 28 C 9.902644 4.408293 12.201457 2.424119 9.891043 29 C 9.122007 4.955585 10.990911 2.424830 8.704909 30 C 10.024481 5.215433 12.158395 2.801035 9.731433 31 C 11.251981 6.620270 13.428512 4.229534 10.809412 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816512 6.126076 4.650509 3.870171 34 H 2.644789 4.594471 5.109626 6.045812 4.134127 35 H 6.391991 4.863344 5.725938 4.887793 6.513148 36 H 6.129253 5.779494 4.314443 6.389366 6.559636 37 H 6.991320 4.636313 5.930453 5.351455 7.578925 38 H 3.677036 5.657201 5.118488 5.617434 3.140621 39 H 4.676565 7.271159 3.372597 7.414518 4.264841 40 H 5.005812 8.508709 2.162030 9.979217 6.286145 41 H 5.754880 9.427749 2.144408 9.833102 5.510599 42 H 1.081211 6.934988 5.133609 8.207314 3.148502 43 H 7.603481 1.080668 9.816031 2.946977 8.462063 44 H 3.134424 8.477100 6.176307 8.510962 1.081432 45 H 9.013505 2.728765 11.340501 2.164408 9.441466 46 H 7.379941 4.038000 8.852401 2.146097 7.047740 47 H 10.755519 5.068601 13.191477 3.407417 10.804175 48 H 9.450245 5.897565 11.144745 3.408387 8.807409 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137922 8.072444 7.516553 8.388427 33 H 5.725537 4.966947 6.829000 6.204646 7.040101 34 H 7.068909 6.511058 8.290282 7.818732 8.626451 35 H 6.226407 4.672849 7.165441 5.859241 7.012558 36 H 7.684394 6.353367 8.742035 7.592894 8.706712 37 H 6.512739 5.538082 7.608099 6.788569 7.732879 38 H 6.938091 5.278484 7.794424 6.355085 7.544662 39 H 8.800235 7.018357 9.686726 8.094060 9.376966 40 H 11.145382 10.239267 12.382391 11.570175 12.582158 41 H 11.211815 9.487211 12.145810 10.566707 11.856791 42 H 9.183112 8.533663 10.303110 9.726914 10.555346 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627926 8.173415 10.343194 8.998689 10.058140 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357879 3.258344 0.000000 34 H 9.988482 2.601623 1.779663 0.000000 35 H 8.253820 3.058795 4.256965 4.739252 0.000000 36 H 9.985153 2.498109 4.714013 4.523973 1.776346 37 H 9.041042 2.475312 4.855034 4.871367 1.774353 38 H 8.712684 4.031751 2.592359 3.460473 3.481579 39 H 10.525758 4.311676 4.524648 4.584619 3.532025 40 H 13.939631 4.492691 6.144238 4.648626 6.441873 41 H 13.001244 5.798416 6.596812 6.120344 5.549359 42 H 11.829075 4.890920 3.587056 2.544329 6.824867 43 H 6.630527 5.144577 4.654979 5.374499 5.920460 44 H 11.039470 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837084 5.912262 7.075726 6.696491 46 H 4.596278 5.570201 4.496157 6.015807 3.807088 47 H 2.674027 8.950323 7.709070 9.123518 8.187699 48 H 2.674470 8.045962 6.706618 8.351558 6.071894 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939456 6.139852 6.048506 4.950083 0.000000 41 H 4.509785 6.277782 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345641 4.643436 43 H 6.815850 5.598357 6.650640 8.331593 9.348625 44 H 7.243032 8.325244 3.664403 4.647508 7.102011 45 H 7.999367 6.732987 7.454326 9.302727 11.181034 46 H 5.516873 4.917058 4.383041 6.004421 9.485073 47 H 9.730283 8.526076 8.819290 10.742561 13.283896 48 H 7.835157 7.195781 6.452852 8.072258 11.914024 41 42 43 44 45 41 H 0.000000 42 H 6.217974 0.000000 43 H 10.472934 7.598095 0.000000 44 H 5.773460 4.165658 9.284029 0.000000 45 H 11.648921 9.211075 2.254684 10.087623 0.000000 46 H 8.470159 7.992432 4.791072 7.437554 4.296215 47 H 13.195938 11.108697 4.702319 11.263300 2.453247 48 H 10.512136 10.144017 6.341845 8.983074 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500553790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2150 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3551 3035. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002937 -0.000002026 2 9 0.000000442 -0.000002127 -0.000000340 3 9 -0.000000274 0.000001393 0.000000443 4 8 -0.000000291 0.000001379 0.000000618 5 7 0.000000082 -0.000000926 0.000002931 6 7 0.000000069 -0.000000239 -0.000001441 7 7 -0.000000169 0.000000374 0.000003613 8 7 0.000000035 -0.000000989 0.000005199 9 7 -0.000000383 0.000002177 -0.000000803 10 6 -0.000000015 0.000000086 0.000000212 11 6 0.000000108 -0.000000350 -0.000001497 12 6 0.000000219 -0.000001263 0.000001344 13 6 -0.000000074 0.000000422 0.000000278 14 6 -0.000000124 0.000001019 -0.000002596 15 6 0.000000245 -0.000001008 -0.000001581 16 6 0.000000106 -0.000000686 -0.000000040 17 6 -0.000000397 0.000001887 0.000000603 18 6 0.000000261 -0.000001161 -0.000001606 19 6 0.000000076 -0.000000393 0.000000026 20 6 -0.000000475 0.000002230 0.000000680 21 6 0.000000223 -0.000001679 0.000003827 22 6 0.000000573 -0.000002655 -0.000001906 23 6 -0.000000233 0.000001076 0.000000391 24 6 0.000000145 -0.000000455 -0.000001453 25 6 -0.000000178 0.000000277 0.000004965 26 6 0.000000345 -0.000001292 -0.000001724 27 6 -0.000000168 0.000001086 -0.000001022 28 6 0.000000191 -0.000000591 -0.000001671 29 6 -0.000000227 0.000001760 -0.000000764 30 6 -0.000000097 0.000000929 -0.000001138 31 6 -0.000000477 0.000001544 -0.000000845 32 1 0.000000299 -0.000001249 -0.000001846 33 1 0.000000235 -0.000001375 0.000001363 34 1 0.000000433 -0.000002308 0.000000978 35 1 -0.000000320 0.000001908 -0.000002267 36 1 -0.000000220 0.000001477 -0.000002551 37 1 -0.000000025 0.000000663 -0.000003787 38 1 -0.000000337 0.000001447 0.000001753 39 1 -0.000000572 0.000002768 0.000000824 40 1 0.000000266 -0.000001291 -0.000000197 41 1 -0.000000697 0.000003377 0.000000941 42 1 0.000000458 -0.000002762 0.000003480 43 1 0.000000777 -0.000003585 -0.000002131 44 1 -0.000000398 0.000001158 0.000005858 45 1 0.000000548 -0.000002489 -0.000002100 46 1 -0.000000333 0.000001722 -0.000000758 47 1 0.000000285 -0.000001290 -0.000001801 48 1 -0.000000587 0.000002939 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000001598 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 0.000000019 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= -7.28D-12 DEPred=-4.38D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.68763145D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 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2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00001 0.00001 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.468629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749608 -1.702345 2.570476 2 9 0 -3.564997 -1.114153 1.737636 3 9 0 -6.999100 -1.095565 -1.435134 4 8 0 -0.862143 0.280391 -1.255506 5 7 0 -2.126938 2.034448 0.725056 6 7 0 1.548476 -1.023544 0.234890 7 7 0 -1.823581 2.734425 -0.388067 8 7 0 -3.505486 3.733564 0.729291 9 7 0 8.645241 0.941912 -1.674415 10 6 0 -1.552603 -0.212125 -0.136557 11 6 0 -0.885707 -1.564385 0.263651 12 6 0 -1.427504 0.802201 1.023159 13 6 0 -3.028601 -0.454416 -0.474302 14 6 0 -0.803197 -2.516063 -0.930972 15 6 0 0.477799 -1.384751 0.873817 16 6 0 -3.962325 -0.889764 0.466357 17 6 0 -3.505769 -0.248714 -1.770253 18 6 0 2.649113 -0.969166 1.059429 19 6 0 -5.297605 -1.112373 0.175636 20 6 0 -4.837414 -0.458868 -2.113365 21 6 0 -3.131498 2.640554 1.374612 22 6 0 2.401410 -1.305545 2.367213 23 6 0 -5.712469 -0.887617 -1.128187 24 6 0 3.944249 -0.567406 0.492924 25 6 0 -2.680123 3.741447 -0.342108 26 6 0 5.121823 -0.587583 1.254812 27 6 0 4.012573 -0.150962 -0.844298 28 6 0 6.331147 -0.200252 0.703319 29 6 0 5.217078 0.238017 -1.407338 30 6 0 6.385640 0.216289 -0.634565 31 6 0 7.631326 0.616244 -1.208072 32 1 0 -1.529128 -2.009807 1.028766 33 1 0 -0.369360 1.031723 1.173146 34 1 0 -1.842802 0.403453 1.948677 35 1 0 -0.146166 -2.103372 -1.697933 36 1 0 -1.793765 -2.677200 -1.363953 37 1 0 -0.405033 -3.482886 -0.612458 38 1 0 -1.058662 1.234907 -1.317618 39 1 0 -2.798056 0.078614 -2.523538 40 1 0 -5.985819 -1.448903 0.941744 41 1 0 -5.195624 -0.296182 -3.123572 42 1 0 -3.545589 2.261325 2.298587 43 1 0 3.084234 -1.338174 3.204190 44 1 0 -2.700280 4.504332 -1.108329 45 1 0 5.100838 -0.914172 2.289230 46 1 0 3.102692 -0.136321 -1.433648 47 1 0 7.236282 -0.220442 1.300776 48 1 0 5.259413 0.560027 -2.442435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433442 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600773 4.267208 6.291880 0.000000 5 N 5.063961 3.606524 6.180725 2.932413 0.000000 6 N 2.560063 5.330484 8.709491 3.119713 4.806271 7 N 5.921081 4.728921 6.523125 2.774725 1.349457 8 N 7.144571 4.951834 6.341180 4.780281 2.188015 9 N 9.346240 12.843652 15.778275 9.539573 11.090127 10 C 3.853434 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661523 2.958338 6.378668 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088320 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830638 3.016979 4.300896 16 C 5.223975 1.350692 3.588875 3.734327 3.462165 17 C 6.250056 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252692 9.966285 4.387395 5.651917 19 C 6.530858 2.332763 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353352 4.133425 4.649725 21 C 5.945909 3.797042 6.067256 4.199745 1.341055 22 C 1.710911 6.002584 10.142560 5.127384 5.861584 23 C 7.490149 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631318 11.124443 5.184320 6.609299 25 C 7.062653 5.355855 6.576089 4.014755 2.087750 26 C 4.699992 8.716147 12.426207 6.546978 7.726591 27 C 4.971359 8.063106 11.067895 4.911010 6.703169 28 C 6.074219 9.991931 13.530338 7.470705 8.748346 29 C 6.288585 9.425713 12.288784 6.081265 7.855497 30 C 6.761530 10.315647 13.472681 7.274616 8.810122 31 C 8.186044 11.705944 14.731979 8.500239 10.048482 32 H 2.768400 2.334406 6.068544 3.302691 4.099464 33 H 3.267988 3.890440 7.435182 2.589534 2.072515 34 H 3.397293 2.305129 6.347018 3.353151 2.058671 35 H 4.379789 4.946726 6.931627 2.527982 5.188052 36 H 4.785271 3.898748 5.440786 3.102744 5.164744 37 H 3.825518 4.595564 7.061007 3.845090 5.932526 38 H 5.197553 4.597214 6.382297 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323010 3.850850 40 H 6.934188 2.570191 2.607898 5.836986 5.203042 41 H 8.351363 5.192241 2.596606 4.754068 5.446155 42 H 5.850924 3.421826 6.093941 4.874070 2.130738 43 H 2.446363 6.812726 11.102063 6.171105 6.684085 44 H 7.997385 6.357249 7.067213 4.608913 3.128953 45 H 4.430973 8.685675 12.661449 7.039125 7.961265 46 H 4.901270 7.447904 10.147234 3.990652 6.059807 47 H 6.773856 10.846990 14.522298 8.507050 9.648102 48 H 7.112380 9.906871 12.410753 6.241831 8.170991 6 7 8 9 10 6 N 0.000000 7 N 5.087355 0.000000 8 N 6.958236 2.252903 0.000000 9 N 7.607399 10.698786 12.696900 0.000000 10 C 3.226928 2.969654 4.486860 10.377515 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579270 2.425268 3.605171 10.428643 1.545785 13 C 4.666529 3.410017 4.383519 11.818146 1.533410 14 C 3.019472 5.376203 7.008329 10.088769 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294067 4.653278 12.918539 2.574774 17 C 5.492390 3.693144 4.701730 12.209578 2.546597 18 C 1.376308 5.984716 7.752661 6.861462 4.433725 19 C 6.846914 5.213872 5.196281 14.214279 3.864318 20 C 6.827354 4.717729 5.237482 13.562332 3.841697 21 C 6.052002 2.196928 1.323246 12.283058 3.593649 22 C 2.313833 6.462467 7.935165 7.769893 4.806106 23 C 7.389031 5.365670 5.447597 14.484108 4.329446 24 C 2.452421 6.704185 8.605391 5.392098 5.544173 25 C 6.396805 1.322826 1.352472 11.742074 4.116343 26 C 3.741538 7.872320 9.663278 4.830548 6.828238 27 C 2.828041 6.526431 8.607377 4.831674 5.610332 28 C 4.875569 8.735162 10.594099 3.509015 7.928370 29 C 4.212729 7.539353 9.636761 3.509857 6.902615 30 C 5.068657 8.590290 10.586109 2.591064 7.965378 31 C 6.463134 9.723907 11.726024 1.162565 9.283259 32 H 3.327853 4.960025 6.081281 10.933326 2.142472 33 H 2.963536 2.729714 4.163200 9.454083 2.159293 34 H 4.058836 3.300632 3.916767 11.109265 2.193480 35 H 2.788126 5.285239 7.158651 9.303931 2.827150 36 H 4.057272 5.498993 6.957697 11.052927 2.764282 37 H 3.253085 6.381034 7.968077 10.129859 3.498754 38 H 3.782598 1.922947 4.052169 9.714879 1.932041 39 H 5.264600 3.544456 4.943684 11.507186 2.708017 40 H 7.579325 6.049202 5.749361 15.054175 4.727130 41 H 7.569096 5.295115 5.825803 13.971488 4.711786 42 H 6.403023 3.226026 2.152159 12.889605 4.002483 43 H 3.357720 7.319633 8.675947 7.741083 5.824846 44 H 7.100251 2.102367 2.149253 11.905130 4.950400 45 H 4.105064 8.272108 9.904730 5.631901 7.116572 46 H 2.446788 5.796774 7.957533 5.651584 4.833215 47 H 5.842279 9.678045 11.460644 3.491130 8.905644 48 H 4.842191 7.688774 9.846555 3.492781 7.233039 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444982 5.903705 4.274697 2.218506 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742190 4.801622 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606648 6.109615 5.429631 22 C 3.911152 4.572708 6.187378 4.755301 2.436552 23 C 5.068813 5.083769 2.796136 5.176069 6.524920 24 C 4.937105 5.568905 7.040520 5.325691 3.581816 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166600 6.699167 8.332885 6.603222 4.727324 27 C 5.217131 5.830124 7.057415 5.365897 4.119318 28 C 7.357795 7.829679 9.436963 7.676767 5.974428 29 C 6.579122 7.097611 8.327139 6.637438 5.504345 30 C 7.539898 8.008530 9.439462 7.696296 6.304056 31 C 8.914088 9.331418 10.738658 9.001628 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230452 3.120606 35 H 2.164542 4.181929 3.539034 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758317 3.870536 2.129938 3.639791 4.941121 40 H 5.146289 5.084519 3.426270 5.612973 6.464293 41 H 5.626456 5.709690 3.426319 5.387837 7.025086 42 H 5.084485 2.870895 3.915538 6.385468 5.613509 43 H 4.945541 5.449209 7.188816 5.796473 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979283 45 H 6.353304 6.867905 8.598620 6.913276 4.857708 46 H 4.563718 5.238263 6.214039 4.601285 3.711205 47 H 8.297501 8.728348 10.419859 8.653542 6.871318 48 H 7.042622 7.535506 8.578684 6.964344 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638461 6.812395 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738762 4.286971 6.822381 4.496001 4.968154 22 C 6.654567 7.289052 1.372883 8.007195 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792708 1.469597 9.263343 9.160902 25 C 4.872963 4.317716 7.249478 5.538848 5.043203 26 C 9.123306 9.148835 2.509596 10.488303 10.514161 27 C 8.115580 7.575778 2.480455 9.415094 8.945815 28 C 10.319261 10.143265 3.778282 11.676399 11.521170 29 C 9.436316 8.743950 3.759877 10.718578 10.103313 30 C 10.464978 9.967245 4.270427 11.786432 11.340177 31 C 11.810357 11.184770 5.698906 13.117166 12.547705 32 H 2.737014 3.852669 4.305993 3.966691 4.819041 33 H 4.135343 4.487781 3.623213 5.466240 5.743390 34 H 2.891723 4.125678 4.780391 4.168582 5.119716 35 H 4.551931 3.838218 4.086937 5.570428 4.988466 36 H 3.353747 2.998929 5.341285 4.134720 3.840106 37 H 4.532378 4.627626 4.294393 5.493422 5.571662 38 H 4.015975 2.897299 4.925026 5.070322 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668800 4.780935 7.095485 4.354116 5.341684 43 H 7.573031 8.328274 2.219346 8.915064 9.581340 44 H 5.759224 4.866046 7.954518 6.319971 5.496434 45 H 9.244695 9.539178 2.743426 10.612926 10.879292 46 H 7.354738 6.617982 2.667358 8.608569 7.975672 47 H 11.249580 11.172452 4.654133 12.615856 12.549397 48 H 9.777700 8.828041 4.627650 11.004629 10.153440 21 22 23 24 25 21 C 0.000000 22 C 6.868044 0.000000 23 C 5.037202 8.844633 0.000000 24 C 7.818860 2.537353 9.797078 0.000000 25 C 2.088739 7.657319 5.589389 7.946433 0.000000 26 C 8.862985 3.025483 11.097323 1.402697 9.064271 27 C 7.984602 3.773951 9.757033 1.402233 7.758558 28 C 9.902649 4.408293 12.201458 2.424119 9.891052 29 C 9.121959 4.955583 10.990905 2.424829 8.704856 30 C 10.024458 5.215432 12.158393 2.801035 9.731409 31 C 11.251954 6.620268 13.428509 4.229533 10.809384 32 H 4.930826 4.211480 4.838605 5.685552 6.023371 33 H 3.202862 3.816515 6.126077 4.650499 3.870171 34 H 2.644789 4.594473 5.109626 6.045803 4.134127 35 H 6.391993 4.863341 5.725942 4.887795 6.513149 36 H 6.129255 5.779493 4.314445 6.389368 6.559635 37 H 6.991321 4.636311 5.930453 5.351462 7.578925 38 H 3.677036 5.657206 5.118488 5.617429 3.140621 39 H 4.676568 7.271161 3.372597 7.414517 4.264843 40 H 5.005814 8.508709 2.162030 9.979214 6.286145 41 H 5.754884 9.427750 2.144408 9.833102 5.510602 42 H 1.081211 6.934989 5.133613 8.207302 3.148501 43 H 7.603483 1.080668 9.816032 2.946976 8.462068 44 H 3.134424 8.477105 6.176309 8.510951 1.081432 45 H 9.013543 2.728766 11.340505 2.164407 9.441509 46 H 7.379870 4.037998 8.852391 2.146097 7.047659 47 H 10.755539 5.068602 13.191480 3.407417 10.804200 48 H 9.450176 5.897564 11.144735 3.408386 8.807329 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805069 6.137925 8.072443 7.516556 8.388428 33 H 5.725549 4.966907 6.829004 6.204608 7.040083 34 H 7.068917 6.511029 8.290284 7.818702 8.626437 35 H 6.226397 4.672869 7.165435 5.859260 7.012564 36 H 7.684385 6.353383 8.742030 7.592910 8.706718 37 H 6.512727 5.538115 7.608093 6.788600 7.732892 38 H 6.938101 5.278455 7.794430 6.355057 7.544652 39 H 8.800240 7.018348 9.686729 8.094052 9.376963 40 H 11.145384 10.239259 12.382392 11.570168 12.582154 41 H 11.211818 9.487206 12.145812 10.566702 11.856789 42 H 9.183123 8.533619 10.303113 9.726869 10.555323 43 H 2.918086 4.319900 4.253430 5.319736 5.296383 44 H 9.627944 8.173363 10.343203 8.998633 10.058116 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357859 3.258345 0.000000 34 H 9.988465 2.601624 1.779663 0.000000 35 H 8.253827 3.058795 4.256963 4.739252 0.000000 36 H 9.985160 2.498109 4.714012 4.523974 1.776346 37 H 9.041056 2.475312 4.855034 4.871367 1.774353 38 H 8.712671 4.031751 2.592359 3.460473 3.481579 39 H 10.525754 4.311674 4.524649 4.584619 3.532026 40 H 13.939626 4.492691 6.144238 4.648626 6.441877 41 H 13.001243 5.798415 6.596813 6.120345 5.549362 42 H 11.829048 4.890922 3.587055 2.544329 6.824869 43 H 6.630524 5.144577 4.654983 5.374501 5.920458 44 H 11.039441 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837078 5.912294 7.075750 6.696470 46 H 4.596277 5.570206 4.496093 6.015761 3.807127 47 H 2.674027 8.950321 7.709086 9.123529 8.187687 48 H 2.674469 8.045966 6.706565 8.351517 6.071924 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154004 4.697134 2.411793 0.000000 40 H 4.939460 6.139853 6.048506 4.950082 0.000000 41 H 4.509784 6.277782 4.766567 2.499770 4.298833 42 H 6.393130 7.164721 4.507248 5.345645 4.643440 43 H 6.815849 5.598355 6.650645 8.331596 9.348624 44 H 7.243031 8.325244 3.664403 4.647510 7.102011 45 H 7.999348 6.732956 7.454350 9.302735 11.181038 46 H 5.516903 4.917112 4.382989 6.004405 9.485061 47 H 9.730272 8.526060 8.819304 10.742567 13.283899 48 H 7.835182 7.195826 6.452809 8.072245 11.914013 41 42 43 44 45 41 H 0.000000 42 H 6.217980 0.000000 43 H 10.472935 7.598095 0.000000 44 H 5.773463 4.165658 9.284034 0.000000 45 H 11.648926 9.211111 2.254689 10.087667 0.000000 46 H 8.470151 7.992366 4.791068 7.437471 4.296215 47 H 13.195942 11.108714 4.702320 11.263327 2.453248 48 H 10.512129 10.143952 6.341841 8.982989 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1503177460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2311 1073. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002900 -0.000001937 2 9 0.000000440 -0.000002123 -0.000000366 3 9 -0.000000300 0.000001391 0.000000429 4 8 -0.000000293 0.000001424 0.000000638 5 7 0.000000182 -0.000000951 0.000002893 6 7 0.000000060 -0.000000246 -0.000001387 7 7 -0.000000215 0.000000375 0.000003678 8 7 0.000000077 -0.000000954 0.000005131 9 7 -0.000000392 0.000002168 -0.000000791 10 6 -0.000000064 0.000000097 0.000000192 11 6 0.000000127 -0.000000365 -0.000001504 12 6 0.000000196 -0.000001266 0.000001345 13 6 -0.000000081 0.000000412 0.000000360 14 6 -0.000000137 0.000001046 -0.000002568 15 6 0.000000256 -0.000001023 -0.000001689 16 6 0.000000212 -0.000000663 -0.000000046 17 6 -0.000000419 0.000001886 0.000000584 18 6 0.000000371 -0.000001108 -0.000001575 19 6 0.000000026 -0.000000404 0.000000001 20 6 -0.000000415 0.000002250 0.000000658 21 6 0.000000185 -0.000001676 0.000003797 22 6 0.000000554 -0.000002684 -0.000002019 23 6 -0.000000234 0.000001064 0.000000427 24 6 0.000000079 -0.000000471 -0.000001448 25 6 -0.000000207 0.000000285 0.000004968 26 6 0.000000258 -0.000001287 -0.000001750 27 6 -0.000000191 0.000001038 -0.000000920 28 6 0.000000173 -0.000000617 -0.000001559 29 6 -0.000000362 0.000001744 -0.000000850 30 6 -0.000000145 0.000000894 -0.000001064 31 6 -0.000000247 0.000001625 -0.000000970 32 1 0.000000279 -0.000001259 -0.000001845 33 1 0.000000241 -0.000001381 0.000001353 34 1 0.000000434 -0.000002308 0.000000991 35 1 -0.000000314 0.000001908 -0.000002275 36 1 -0.000000229 0.000001467 -0.000002557 37 1 -0.000000014 0.000000656 -0.000003792 38 1 -0.000000333 0.000001423 0.000001750 39 1 -0.000000588 0.000002772 0.000000819 40 1 0.000000271 -0.000001294 -0.000000187 41 1 -0.000000696 0.000003378 0.000000952 42 1 0.000000450 -0.000002793 0.000003518 43 1 0.000000764 -0.000003585 -0.000002130 44 1 -0.000000398 0.000001150 0.000005877 45 1 0.000000557 -0.000002463 -0.000002107 46 1 -0.000000320 0.000001705 -0.000000768 47 1 0.000000304 -0.000001266 -0.000001797 48 1 -0.000000564 0.000002928 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005877 RMS 0.000001598 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 0.000000021 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= 3.32D-11 DEPred=-4.47D-12 R=-7.43D+00 Trust test=-7.43D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-9.36945813D-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= 1.01657685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 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-3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D102 0.01069 -0.00000 0.00000 -0.00001 -0.00001 0.01068 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13138 D105 3.13810 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13330 D112 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.028845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702322 2.570475 2 9 0 -3.564999 -1.114173 1.737625 3 9 0 -6.999092 -1.095570 -1.435156 4 8 0 -0.862143 0.280416 -1.255492 5 7 0 -2.126955 2.034446 0.725081 6 7 0 1.548481 -1.023539 0.234885 7 7 0 -1.823597 2.734437 -0.388032 8 7 0 -3.505518 3.733550 0.729324 9 7 0 8.645258 0.941857 -1.674433 10 6 0 -1.552605 -0.212114 -0.136552 11 6 0 -0.885703 -1.564375 0.263645 12 6 0 -1.427515 0.802201 1.023175 13 6 0 -3.028600 -0.454410 -0.474304 14 6 0 -0.803189 -2.516042 -0.930986 15 6 0 0.477802 -1.384741 0.873813 16 6 0 -3.962325 -0.889772 0.466348 17 6 0 -3.505765 -0.248696 -1.770254 18 6 0 2.649117 -0.969156 1.059426 19 6 0 -5.297603 -1.112386 0.175619 20 6 0 -4.837408 -0.458853 -2.113373 21 6 0 -3.131525 2.640536 1.374637 22 6 0 2.401410 -1.305526 2.367212 23 6 0 -5.712464 -0.887618 -1.128202 24 6 0 3.944255 -0.567406 0.492920 25 6 0 -2.680148 3.741451 -0.342068 26 6 0 5.121817 -0.587519 1.254828 27 6 0 4.012594 -0.151038 -0.844325 28 6 0 6.331144 -0.200202 0.703331 29 6 0 5.217101 0.237927 -1.407369 30 6 0 6.385651 0.216261 -0.634577 31 6 0 7.631341 0.616202 -1.208087 32 1 0 -1.529123 -2.009806 1.028756 33 1 0 -0.369373 1.031728 1.173167 34 1 0 -1.842813 0.403441 1.948688 35 1 0 -0.146162 -2.103341 -1.697945 36 1 0 -1.793757 -2.677182 -1.363967 37 1 0 -0.405018 -3.482866 -0.612481 38 1 0 -1.058666 1.234932 -1.317596 39 1 0 -2.798051 0.078644 -2.523533 40 1 0 -5.985817 -1.448928 0.941722 41 1 0 -5.195615 -0.296158 -3.123579 42 1 0 -3.545619 2.261293 2.298605 43 1 0 3.084232 -1.338155 3.204190 44 1 0 -2.700306 4.504344 -1.108282 45 1 0 5.100821 -0.914042 2.289266 46 1 0 3.102722 -0.136445 -1.433691 47 1 0 7.236270 -0.220342 1.300804 48 1 0 5.259448 0.559876 -2.442485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600762 4.267208 6.291881 0.000000 5 N 5.063943 3.606524 6.180724 2.932412 0.000000 6 N 2.560063 5.330490 8.709491 3.119717 4.806287 7 N 5.921062 4.728922 6.523126 2.774726 1.349457 8 N 7.144552 4.951831 6.341170 4.780279 2.188015 9 N 9.346242 12.843667 15.778278 9.539586 11.090176 10 C 3.853425 2.894129 5.668429 1.404048 2.473726 11 C 2.831030 3.090943 6.362329 2.389893 3.834728 12 C 3.661506 2.958338 6.378668 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906181 14 C 3.915807 4.088316 6.376610 2.815841 5.020145 15 C 1.747397 4.142900 7.830639 3.016975 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462164 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252698 9.966286 4.387394 5.651926 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133426 4.649723 21 C 5.945892 3.797038 6.067248 4.199743 1.341055 22 C 1.710911 6.002586 10.142560 5.127376 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631326 11.124445 5.184323 6.609321 25 C 7.062633 5.355853 6.576084 4.014754 2.087750 26 C 4.699993 8.716148 12.426205 6.546968 7.726579 27 C 4.971360 8.063127 11.067902 4.911036 6.703240 28 C 6.074220 9.991935 13.530337 7.470700 8.748346 29 C 6.288586 9.425734 12.288791 6.081290 7.855571 30 C 6.761532 10.315660 13.472683 7.274626 8.810161 31 C 8.186046 11.705958 14.731982 8.500251 10.048527 32 H 2.768402 2.334406 6.068546 3.302691 4.099463 33 H 3.267967 3.890441 7.435181 2.589532 2.072515 34 H 3.397278 2.305130 6.347019 3.353151 2.058671 35 H 4.379798 4.946721 6.931617 2.527982 5.188052 36 H 4.785277 3.898740 5.440780 3.102750 5.164744 37 H 3.825533 4.595562 7.061005 3.845090 5.932526 38 H 5.197538 4.597214 6.382297 0.976513 2.439876 39 H 6.458067 4.490934 4.495786 2.323011 3.850848 40 H 6.934189 2.570190 2.607899 5.836986 5.203041 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850908 3.421819 6.093929 4.874066 2.130738 43 H 2.446362 6.812728 11.102063 6.171095 6.684077 44 H 7.997365 6.357249 7.067209 4.608913 3.128953 45 H 4.430974 8.685667 12.661445 7.039104 7.961219 46 H 4.901271 7.447933 10.147244 3.990699 6.059916 47 H 6.773856 10.846989 14.522294 8.507038 9.648083 48 H 7.112381 9.906898 12.410762 6.241869 8.171094 6 7 8 9 10 6 N 0.000000 7 N 5.087370 0.000000 8 N 6.958253 2.252903 0.000000 9 N 7.607399 10.698837 12.696967 0.000000 10 C 3.226935 2.969654 4.486857 10.377530 0.000000 11 C 2.493709 4.447934 5.928600 10.043733 1.559976 12 C 3.579285 2.425268 3.605171 10.428679 1.545785 13 C 4.666533 3.410018 4.383512 11.818157 1.533410 14 C 3.019466 5.376204 7.008326 10.088753 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294068 4.653272 12.918551 2.574773 17 C 5.492392 3.693144 4.701721 12.209584 2.546597 18 C 1.376308 5.984723 7.752674 6.861462 4.433728 19 C 6.846917 5.213873 5.196273 14.214288 3.864318 20 C 6.827354 4.717729 5.237471 13.562335 3.841697 21 C 6.052020 2.196928 1.323246 12.283117 3.593646 22 C 2.313833 6.462458 7.935161 7.769895 4.806102 23 C 7.389033 5.365671 5.447588 14.484113 4.329446 24 C 2.452421 6.704205 8.605419 5.392099 5.544180 25 C 6.396821 1.322826 1.352472 11.742136 4.116342 26 C 3.741540 7.872303 9.663266 4.830548 6.828233 27 C 2.828039 6.526507 8.607462 4.831675 5.610357 28 C 4.875571 8.735158 10.594102 3.509015 7.928369 29 C 4.212727 7.539433 9.636853 3.509857 6.902640 30 C 5.068657 8.590329 10.586160 2.591064 7.965390 31 C 6.463134 9.723953 11.726085 1.162565 9.283273 32 H 3.327852 4.960025 6.081278 10.933324 2.142473 33 H 2.963556 2.729713 4.163202 9.454125 2.159293 34 H 4.058851 3.300632 3.916767 11.109299 2.193480 35 H 2.788121 5.285240 7.158646 9.303916 2.827149 36 H 4.057267 5.498997 6.957693 11.052912 2.764283 37 H 3.253072 6.381035 7.968074 10.129828 3.498754 38 H 3.782606 1.922947 4.052168 9.714905 1.932041 39 H 5.264601 3.544456 4.943676 11.507191 2.708018 40 H 7.579328 6.049203 5.749354 15.054184 4.727129 41 H 7.569096 5.295115 5.825792 13.971488 4.711786 42 H 6.403040 3.226026 2.152160 12.889664 4.002479 43 H 3.357720 7.319622 8.675942 7.741087 5.824842 44 H 7.100267 2.102367 2.149252 11.905195 4.950400 45 H 4.105069 8.272055 9.904677 5.631900 7.116556 46 H 2.446782 5.796895 7.957659 5.651584 4.833256 47 H 5.842281 9.678020 11.460622 3.491130 8.905637 48 H 4.842188 7.688889 9.846685 3.492782 7.233074 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818041 4.486173 17 C 3.568260 3.636861 1.396242 3.626175 4.914315 18 C 3.671853 4.444991 5.903707 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823826 20 C 4.742190 4.801621 2.440974 4.680277 6.167009 21 C 4.894823 2.531137 3.606641 6.109611 5.429634 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068812 5.083769 2.796136 5.176064 6.524920 24 C 4.937105 5.568923 7.040525 5.325684 3.581817 25 C 5.633712 3.474503 4.212381 6.559423 6.142382 26 C 6.166602 6.699159 8.332881 6.603232 4.727326 27 C 5.217128 5.830180 7.057433 5.365866 4.119317 28 C 7.357797 7.829680 9.436962 7.676771 5.974430 29 C 6.579119 7.097667 8.327156 6.637408 5.504344 30 C 7.539898 8.008560 9.439471 7.696282 6.304057 31 C 8.914087 9.331452 10.738668 9.001613 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107715 33 H 2.798853 1.093089 3.463272 4.147569 2.578108 34 H 2.761835 1.089980 2.830705 4.230452 3.120610 35 H 2.164542 4.181930 3.539029 1.090978 2.742199 36 H 2.170719 4.235409 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779490 3.745089 39 H 3.758318 3.870536 2.129939 3.639791 4.941120 40 H 5.146288 5.084519 3.426270 5.612967 6.464294 41 H 5.626456 5.709689 3.426319 5.387835 7.025085 42 H 5.084482 2.870895 3.915530 6.385462 5.613512 43 H 4.945540 5.449203 7.188814 5.796477 3.496614 44 H 6.481074 4.457462 5.009884 7.274360 6.979283 45 H 6.353310 6.867871 8.598609 6.913303 4.857713 46 H 4.563712 5.238348 6.214067 4.601232 3.711201 47 H 8.297504 8.728335 10.419853 8.653555 6.871320 48 H 7.042617 7.535581 8.578709 6.964299 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812395 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738755 4.286963 6.822394 4.495994 4.968145 22 C 6.654567 7.289049 1.372883 8.007196 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913193 7.792709 1.469597 9.263348 9.160903 25 C 4.872960 4.317711 7.249488 5.538845 5.043198 26 C 9.123304 9.148829 2.509596 10.488302 10.514156 27 C 8.115597 7.575790 2.480454 9.415107 8.945823 28 C 10.319262 10.143261 3.778282 11.676400 11.521166 29 C 9.436333 8.743962 3.759877 10.718592 10.103321 30 C 10.464987 9.967249 4.270427 11.786439 11.340180 31 C 11.810367 11.184775 5.698906 13.117174 12.547708 32 H 2.737015 3.852672 4.305994 3.966692 4.819043 33 H 4.135343 4.487780 3.623224 5.466240 5.743389 34 H 2.891724 4.125679 4.780402 4.168583 5.119716 35 H 4.551924 3.838212 4.086938 5.570420 4.988458 36 H 3.353740 2.998931 5.341284 4.134713 3.840105 37 H 4.532377 4.627626 4.294386 5.493420 5.571661 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603569 3.866747 2.148513 40 H 2.152476 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668791 4.780926 7.095500 4.354105 5.341673 43 H 7.573031 8.328270 2.219346 8.915065 9.581338 44 H 5.759222 4.866042 7.954526 6.319969 5.496430 45 H 9.244687 9.539167 2.743428 10.612920 10.879284 46 H 7.354762 6.618003 2.667357 8.608588 7.975686 47 H 11.249577 11.172444 4.654133 12.615853 12.549390 48 H 9.777723 8.828059 4.627650 11.004647 10.153453 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037193 8.844632 0.000000 24 C 7.818886 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589385 7.946456 0.000000 26 C 8.862976 3.025483 11.097321 1.402697 9.064255 27 C 7.984680 3.773953 9.757043 1.402233 7.758642 28 C 9.902654 4.408293 12.201457 2.424119 9.891050 29 C 9.122042 4.955585 10.990914 2.424830 8.704947 30 C 10.024505 5.215434 12.158397 2.801036 9.731457 31 C 11.252008 6.620270 13.428514 4.229534 10.809440 32 H 4.930822 4.211480 4.838607 5.685552 6.023369 33 H 3.202864 3.816509 6.126076 4.650521 3.870171 34 H 2.644789 4.594471 5.109627 6.045821 4.134127 35 H 6.391989 4.863346 5.725933 4.887790 6.513147 36 H 6.129250 5.779495 4.314440 6.389363 6.559636 37 H 6.991318 4.636315 5.930452 5.351447 7.578924 38 H 3.677035 5.657196 5.118488 5.617438 3.140621 39 H 4.676561 7.271157 3.372597 7.414517 4.264838 40 H 5.005807 8.508711 2.162030 9.979219 6.286143 41 H 5.754875 9.427747 2.144408 9.833101 5.510596 42 H 1.081211 6.934989 5.133602 8.207329 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462058 44 H 3.134424 8.477096 6.176305 8.510974 1.081432 45 H 9.013496 2.728765 11.340499 2.164408 9.441453 46 H 7.379984 4.038000 8.852405 2.146097 7.047787 47 H 10.755522 5.068601 13.191476 3.407417 10.804174 48 H 9.450290 5.897566 11.144749 3.408387 8.807460 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725538 4.966975 6.829006 6.204674 7.040119 34 H 7.068911 6.511079 8.290288 7.818753 8.626466 35 H 6.226410 4.672837 7.165442 5.859229 7.012552 36 H 7.684396 6.353356 8.742034 7.592883 8.706707 37 H 6.512740 5.538061 7.608096 6.788547 7.732866 38 H 6.938087 5.278501 7.794424 6.355103 7.544672 39 H 8.800233 7.018360 9.686724 8.094064 9.376966 40 H 11.145384 10.239272 12.382393 11.570181 12.582162 41 H 11.211813 9.487211 12.145807 10.566707 11.856789 42 H 9.183117 8.533694 10.303121 9.726949 10.555371 43 H 2.918085 4.319904 4.253430 5.319741 5.296386 44 H 9.627926 8.173449 10.343200 8.998728 10.058165 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357898 3.258344 0.000000 34 H 9.988498 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256967 4.739253 0.000000 36 H 9.985146 2.498108 4.714014 4.523973 1.776346 37 H 9.041027 2.475313 4.855035 4.871368 1.774353 38 H 8.712694 4.031751 2.592358 3.460473 3.481579 39 H 10.525758 4.311677 4.524648 4.584620 3.532021 40 H 13.939635 4.492692 6.144238 4.648627 6.441868 41 H 13.001243 5.798417 6.596812 6.120345 5.549354 42 H 11.829102 4.890917 3.587058 2.544328 6.824863 43 H 6.630528 5.144577 4.654975 5.374497 5.920463 44 H 11.039499 6.955052 4.764171 5.186305 7.108647 45 H 4.580028 6.837086 5.912252 7.075720 6.696500 46 H 4.596277 5.570198 4.496196 6.015835 3.807066 47 H 2.674027 8.950324 7.709071 9.123519 8.187703 48 H 2.674470 8.045960 6.706654 8.351585 6.071876 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980847 4.814775 0.000000 39 H 3.154010 4.697136 2.411793 0.000000 40 H 4.939451 6.139851 6.048507 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298834 42 H 6.393121 7.164716 4.507246 5.345637 4.643429 43 H 6.815851 5.598359 6.650634 8.331590 9.348627 44 H 7.243033 8.325244 3.664403 4.647506 7.102010 45 H 7.999374 6.732997 7.454316 9.302723 11.181034 46 H 5.516857 4.917027 4.383070 6.004427 9.485079 47 H 9.730285 8.526078 8.819285 10.742558 13.283897 48 H 7.835141 7.195752 6.452878 8.072264 11.914030 41 42 43 44 45 41 H 0.000000 42 H 6.217968 0.000000 43 H 10.472932 7.598095 0.000000 44 H 5.773458 4.165658 9.284024 0.000000 45 H 11.648918 9.211068 2.254682 10.087608 0.000000 46 H 8.470161 7.992473 4.791073 7.437604 4.296215 47 H 13.195934 11.108702 4.702319 11.263298 2.453246 48 H 10.512137 10.144060 6.341847 8.983129 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499031878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1622 961. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3573. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000002994 -0.000002172 2 9 0.000000418 -0.000002121 -0.000000396 3 9 -0.000000258 0.000001389 0.000000464 4 8 -0.000000310 0.000001356 0.000000573 5 7 0.000000192 -0.000000823 0.000002606 6 7 0.000000069 -0.000000259 -0.000001400 7 7 -0.000000311 0.000000305 0.000003825 8 7 -0.000000092 -0.000000722 0.000005069 9 7 -0.000000464 0.000002170 -0.000000775 10 6 0.000000105 0.000000082 0.000000259 11 6 0.000000170 -0.000000342 -0.000001380 12 6 0.000000167 -0.000001075 0.000001362 13 6 -0.000000082 0.000000434 0.000000109 14 6 -0.000000113 0.000000953 -0.000002616 15 6 0.000000243 -0.000000979 -0.000001489 16 6 0.000000024 -0.000000756 0.000000172 17 6 -0.000000432 0.000001888 0.000000561 18 6 0.000000172 -0.000001192 -0.000001676 19 6 0.000000119 -0.000000382 0.000000050 20 6 -0.000000541 0.000002201 0.000000743 21 6 0.000000387 -0.000001928 0.000003957 22 6 0.000000651 -0.000002600 -0.000001865 23 6 -0.000000180 0.000001130 0.000000258 24 6 0.000000144 -0.000000449 -0.000001477 25 6 -0.000000035 0.000000112 0.000004985 26 6 0.000000373 -0.000001312 -0.000001713 27 6 -0.000000172 0.000001124 -0.000001066 28 6 0.000000162 -0.000000670 -0.000001491 29 6 -0.000000405 0.000001759 -0.000000791 30 6 -0.000000238 0.000000900 -0.000001131 31 6 -0.000000143 0.000001634 -0.000000976 32 1 0.000000320 -0.000001231 -0.000001869 33 1 0.000000195 -0.000001393 0.000001372 34 1 0.000000425 -0.000002334 0.000000977 35 1 -0.000000311 0.000001924 -0.000002278 36 1 -0.000000232 0.000001487 -0.000002555 37 1 -0.000000044 0.000000675 -0.000003788 38 1 -0.000000337 0.000001461 0.000001748 39 1 -0.000000548 0.000002762 0.000000849 40 1 0.000000253 -0.000001294 -0.000000194 41 1 -0.000000690 0.000003373 0.000000953 42 1 0.000000387 -0.000002749 0.000003565 43 1 0.000000804 -0.000003586 -0.000002113 44 1 -0.000000413 0.000001173 0.000005855 45 1 0.000000548 -0.000002498 -0.000002096 46 1 -0.000000301 0.000001730 -0.000000744 47 1 0.000000325 -0.000001291 -0.000001797 48 1 -0.000000570 0.000002960 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000047 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= -4.41D-11 DEPred=-1.03D-11 R= 4.29D+00 Trust test= 4.29D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.87300645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34380 0.65620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 -0.00000 0.00000 2.77713 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00000 0.00000 1.56347 A2 1.86984 0.00000 -0.00000 0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 0.00000 2.27413 A6 1.95597 0.00000 -0.00000 0.00000 -0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 -0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 -0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 -0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 -0.00000 0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A47 2.20582 -0.00000 -0.00000 0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 0.00000 -0.00000 2.12376 A51 2.06677 0.00000 -0.00000 0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.184565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702339 2.570475 2 9 0 -3.564998 -1.114160 1.737632 3 9 0 -6.999097 -1.095566 -1.435141 4 8 0 -0.862143 0.280399 -1.255501 5 7 0 -2.126943 2.034447 0.725064 6 7 0 1.548478 -1.023543 0.234888 7 7 0 -1.823585 2.734429 -0.388055 8 7 0 -3.505495 3.733560 0.729302 9 7 0 8.645245 0.941896 -1.674421 10 6 0 -1.552604 -0.212122 -0.136555 11 6 0 -0.885706 -1.564382 0.263649 12 6 0 -1.427507 0.802201 1.023165 13 6 0 -3.028600 -0.454414 -0.474303 14 6 0 -0.803195 -2.516057 -0.930976 15 6 0 0.477800 -1.384749 0.873816 16 6 0 -3.962325 -0.889767 0.466354 17 6 0 -3.505767 -0.248708 -1.770253 18 6 0 2.649114 -0.969163 1.059428 19 6 0 -5.297605 -1.112377 0.175630 20 6 0 -4.837412 -0.458862 -2.113368 21 6 0 -3.131506 2.640548 1.374620 22 6 0 2.401410 -1.305540 2.367213 23 6 0 -5.712468 -0.887617 -1.128192 24 6 0 3.944250 -0.567406 0.492923 25 6 0 -2.680130 3.741448 -0.342095 26 6 0 5.121820 -0.587561 1.254817 27 6 0 4.012579 -0.150988 -0.844307 28 6 0 6.331145 -0.200234 0.703323 29 6 0 5.217085 0.237987 -1.407349 30 6 0 6.385643 0.216280 -0.634569 31 6 0 7.631330 0.616232 -1.208077 32 1 0 -1.529127 -2.009807 1.028763 33 1 0 -0.369364 1.031724 1.173154 34 1 0 -1.842806 0.403449 1.948681 35 1 0 -0.146165 -2.103362 -1.697937 36 1 0 -1.793763 -2.677194 -1.363957 37 1 0 -0.405029 -3.482880 -0.612465 38 1 0 -1.058663 1.234914 -1.317610 39 1 0 -2.798054 0.078624 -2.523536 40 1 0 -5.985818 -1.448911 0.941737 41 1 0 -5.195621 -0.296173 -3.123574 42 1 0 -3.545598 2.261315 2.298593 43 1 0 3.084234 -1.338170 3.204190 44 1 0 -2.700286 4.504336 -1.108314 45 1 0 5.100832 -0.914128 2.289242 46 1 0 3.102701 -0.136364 -1.433663 47 1 0 7.236277 -0.220407 1.300785 48 1 0 5.259424 0.559976 -2.442452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600770 4.267208 6.291880 0.000000 5 N 5.063956 3.606525 6.180725 2.932412 0.000000 6 N 2.560063 5.330486 8.709491 3.119714 4.806276 7 N 5.921075 4.728922 6.523126 2.774725 1.349457 8 N 7.144566 4.951834 6.341177 4.780280 2.188015 9 N 9.346241 12.843656 15.778275 9.539576 11.090141 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661518 2.958339 6.378668 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906182 14 C 3.915801 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830638 3.016977 4.300896 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252694 9.966285 4.387394 5.651919 19 C 6.530859 2.332763 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945904 3.797042 6.067254 4.199744 1.341055 22 C 1.710911 6.002585 10.142560 5.127381 5.861582 23 C 7.490149 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631320 11.124444 5.184320 6.609305 25 C 7.062647 5.355855 6.576088 4.014754 2.087749 26 C 4.699993 8.716147 12.426206 6.546974 7.726586 27 C 4.971359 8.063113 11.067897 4.911017 6.703192 28 C 6.074219 9.991932 13.530337 7.470703 8.748344 29 C 6.288585 9.425719 12.288785 6.081272 7.855520 30 C 6.761531 10.315651 13.472681 7.274618 8.810133 31 C 8.186045 11.705948 14.731980 8.500242 10.048495 32 H 2.768401 2.334406 6.068545 3.302691 4.099464 33 H 3.267982 3.890440 7.435181 2.589533 2.072515 34 H 3.397289 2.305130 6.347018 3.353151 2.058671 35 H 4.379791 4.946724 6.931623 2.527982 5.188052 36 H 4.785273 3.898744 5.440783 3.102746 5.164744 37 H 3.825522 4.595563 7.061006 3.845090 5.932526 38 H 5.197548 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323010 3.850849 40 H 6.934189 2.570191 2.607899 5.836986 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850920 3.421825 6.093938 4.874069 2.130738 43 H 2.446363 6.812727 11.102063 6.171101 6.684083 44 H 7.997378 6.357250 7.067212 4.608913 3.128953 45 H 4.430973 8.685672 12.661447 7.039117 7.961248 46 H 4.901270 7.447913 10.147237 3.990667 6.059843 47 H 6.773856 10.846989 14.522297 8.507045 9.648094 48 H 7.112380 9.906879 12.410755 6.241842 8.171024 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958241 2.252903 0.000000 9 N 7.607399 10.698800 12.696919 0.000000 10 C 3.226930 2.969654 4.486859 10.377519 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579275 2.425268 3.605171 10.428654 1.545785 13 C 4.666530 3.410017 4.383517 11.818149 1.533410 14 C 3.019470 5.376203 7.008328 10.088764 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653277 12.918542 2.574774 17 C 5.492391 3.693144 4.701727 12.209579 2.546597 18 C 1.376308 5.984718 7.752665 6.861462 4.433725 19 C 6.846915 5.213873 5.196279 14.214281 3.864318 20 C 6.827354 4.717729 5.237479 13.562332 3.841697 21 C 6.052008 2.196928 1.323246 12.283075 3.593648 22 C 2.313833 6.462464 7.935164 7.769893 4.806105 23 C 7.389032 5.365671 5.447595 14.484109 4.329446 24 C 2.452421 6.704190 8.605399 5.392098 5.544175 25 C 6.396809 1.322826 1.352472 11.742091 4.116343 26 C 3.741539 7.872312 9.663272 4.830548 6.828236 27 C 2.828040 6.526455 8.607404 4.831675 5.610340 28 C 4.875570 8.735158 10.594098 3.509015 7.928369 29 C 4.212728 7.539378 9.636789 3.509857 6.902622 30 C 5.068657 8.590301 10.586123 2.591064 7.965381 31 C 6.463134 9.723920 11.726041 1.162565 9.283263 32 H 3.327853 4.960025 6.081281 10.933325 2.142472 33 H 2.963542 2.729714 4.163201 9.454096 2.159292 34 H 4.058841 3.300632 3.916767 11.109276 2.193480 35 H 2.788125 5.285239 7.158649 9.303926 2.827149 36 H 4.057270 5.498994 6.957696 11.052922 2.764282 37 H 3.253081 6.381034 7.968076 10.129850 3.498754 38 H 3.782600 1.922946 4.052168 9.714886 1.932041 39 H 5.264600 3.544455 4.943681 11.507186 2.708017 40 H 7.579326 6.049203 5.749360 15.054177 4.727129 41 H 7.569096 5.295115 5.825799 13.971487 4.711786 42 H 6.403029 3.226026 2.152159 12.889623 4.002482 43 H 3.357720 7.319629 8.675946 7.741085 5.824845 44 H 7.100255 2.102367 2.149252 11.905147 4.950400 45 H 4.105066 8.272088 9.904710 5.631901 7.116566 46 H 2.446786 5.796813 7.957574 5.651584 4.833228 47 H 5.842280 9.678034 11.460634 3.491130 8.905641 48 H 4.842190 7.688811 9.846596 3.492781 7.233050 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444985 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167009 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572707 6.187378 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568910 7.040521 5.325689 3.581816 25 C 5.633712 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699163 8.332883 6.603226 4.727325 27 C 5.217130 5.830143 7.057420 5.365887 4.119318 28 C 7.357796 7.829679 9.436962 7.676769 5.974429 29 C 6.579120 7.097629 8.327144 6.637428 5.504344 30 C 7.539898 8.008539 9.439465 7.696292 6.304057 31 C 8.914088 9.331429 10.738660 9.001623 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235409 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709689 3.426319 5.387836 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613511 43 H 4.945540 5.449208 7.188816 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353306 6.867893 8.598616 6.913286 4.857710 46 H 4.563715 5.238291 6.214048 4.601267 3.711203 47 H 8.297502 8.728343 10.419857 8.653547 6.871319 48 H 7.042620 7.535531 8.578691 6.964329 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738761 4.286969 6.822385 4.495999 4.968151 22 C 6.654567 7.289051 1.372883 8.007196 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913189 7.792708 1.469597 9.263345 9.160902 25 C 4.872963 4.317715 7.249481 5.538848 5.043202 26 C 9.123305 9.148833 2.509596 10.488303 10.514159 27 C 8.115585 7.575781 2.480454 9.415098 8.945817 28 C 10.319261 10.143263 3.778282 11.676399 11.521168 29 C 9.436321 8.743953 3.759877 10.718582 10.103315 30 C 10.464980 9.967246 4.270427 11.786434 11.340177 31 C 11.810360 11.184771 5.698906 13.117168 12.547705 32 H 2.737014 3.852670 4.305994 3.966691 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780395 4.168582 5.119716 35 H 4.551928 3.838216 4.086937 5.570425 4.988463 36 H 3.353744 2.998930 5.341285 4.134717 3.840106 37 H 4.532378 4.627626 4.294391 5.493421 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668798 4.780932 7.095490 4.354113 5.341680 43 H 7.573031 8.328272 2.219346 8.915064 9.581340 44 H 5.759224 4.866044 7.954519 6.319971 5.496433 45 H 9.244692 9.539174 2.743427 10.612924 10.879289 46 H 7.354745 6.617988 2.667358 8.608575 7.975676 47 H 11.249579 11.172448 4.654133 12.615855 12.549394 48 H 9.777707 8.828046 4.627650 11.004634 10.153444 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037200 8.844633 0.000000 24 C 7.818867 2.537353 9.797079 0.000000 25 C 2.088739 7.657316 5.589388 7.946439 0.000000 26 C 8.862981 3.025483 11.097322 1.402697 9.064263 27 C 7.984627 3.773952 9.757036 1.402233 7.758584 28 C 9.902649 4.408293 12.201457 2.424119 9.891048 29 C 9.121985 4.955584 10.990907 2.424829 8.704884 30 C 10.024472 5.215432 12.158393 2.801035 9.731422 31 C 11.251970 6.620269 13.428510 4.229534 10.809399 32 H 4.930825 4.211480 4.838605 5.685552 6.023370 33 H 3.202863 3.816513 6.126076 4.650506 3.870171 34 H 2.644789 4.594473 5.109626 6.045809 4.134127 35 H 6.391992 4.863343 5.725939 4.887794 6.513148 36 H 6.129253 5.779493 4.314443 6.389367 6.559636 37 H 6.991320 4.636312 5.930453 5.351458 7.578925 38 H 3.677036 5.657202 5.118488 5.617431 3.140621 39 H 4.676565 7.271160 3.372597 7.414516 4.264841 40 H 5.005813 8.508710 2.162030 9.979216 6.286146 41 H 5.754881 9.427749 2.144408 9.833101 5.510600 42 H 1.081211 6.934989 5.133610 8.207310 3.148502 43 H 7.603482 1.080668 9.816032 2.946977 8.462065 44 H 3.134424 8.477102 6.176308 8.510957 1.081432 45 H 9.013526 2.728766 11.340503 2.164407 9.441488 46 H 7.379907 4.037999 8.852395 2.146097 7.047700 47 H 10.755531 5.068602 13.191478 3.407417 10.804188 48 H 9.450213 5.897564 11.144739 3.408387 8.807370 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137924 8.072444 7.516554 8.388427 33 H 5.725544 4.966929 6.829004 6.204629 7.040094 34 H 7.068915 6.511046 8.290285 7.818719 8.626446 35 H 6.226402 4.672858 7.165438 5.859250 7.012561 36 H 7.684389 6.353374 8.742032 7.592902 8.706715 37 H 6.512732 5.538097 7.608095 6.788583 7.732884 38 H 6.938095 5.278469 7.794427 6.355071 7.544657 39 H 8.800237 7.018352 9.686726 8.094055 9.376963 40 H 11.145384 10.239263 12.382392 11.570171 12.582156 41 H 11.211816 9.487207 12.145810 10.566703 11.856788 42 H 9.183120 8.533644 10.303115 9.726894 10.555338 43 H 2.918086 4.319902 4.253430 5.319738 5.296384 44 H 9.627936 8.173390 10.343199 8.998662 10.058129 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357871 3.258344 0.000000 34 H 9.988476 2.601623 1.779663 0.000000 35 H 8.253822 3.058795 4.256964 4.739252 0.000000 36 H 9.985156 2.498109 4.714013 4.523973 1.776346 37 H 9.041047 2.475312 4.855034 4.871368 1.774353 38 H 8.712677 4.031751 2.592359 3.460473 3.481579 39 H 10.525755 4.311676 4.524649 4.584619 3.532024 40 H 13.939628 4.492691 6.144238 4.648626 6.441873 41 H 13.001242 5.798416 6.596813 6.120344 5.549359 42 H 11.829064 4.890921 3.587056 2.544329 6.824867 43 H 6.630525 5.144577 4.654980 5.374500 5.920460 44 H 11.039456 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837081 5.912279 7.075740 6.696481 46 H 4.596278 5.570203 4.496127 6.015786 3.807106 47 H 2.674027 8.950322 7.709080 9.123525 8.187693 48 H 2.674469 8.045964 6.706594 8.351540 6.071908 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939457 6.139852 6.048506 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345642 4.643437 43 H 6.815849 5.598356 6.650641 8.331594 9.348626 44 H 7.243032 8.325244 3.664403 4.647508 7.102012 45 H 7.999357 6.732971 7.454337 9.302730 11.181037 46 H 5.516887 4.917083 4.383015 6.004412 9.485067 47 H 9.730277 8.526067 8.819296 10.742563 13.283898 48 H 7.835169 7.195802 6.452831 8.072250 11.914018 41 42 43 44 45 41 H 0.000000 42 H 6.217976 0.000000 43 H 10.472934 7.598096 0.000000 44 H 5.773461 4.165658 9.284031 0.000000 45 H 11.648923 9.211096 2.254686 10.087645 0.000000 46 H 8.470153 7.992402 4.791070 7.437513 4.296215 47 H 13.195939 11.108709 4.702320 11.263314 2.453247 48 H 10.512130 10.143987 6.341843 8.983033 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501988534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2135 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3377 2499. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002932 -0.000001981 2 9 0.000000429 -0.000002128 -0.000000356 3 9 -0.000000319 0.000001384 0.000000429 4 8 -0.000000291 0.000001370 0.000000628 5 7 -0.000000034 -0.000000896 0.000003068 6 7 0.000000129 -0.000000235 -0.000001456 7 7 -0.000000070 0.000000353 0.000003546 8 7 0.000000076 -0.000001120 0.000005267 9 7 -0.000000435 0.000002153 -0.000000779 10 6 -0.000000080 0.000000062 0.000000200 11 6 0.000000063 -0.000000354 -0.000001529 12 6 0.000000234 -0.000001294 0.000001326 13 6 -0.000000132 0.000000413 0.000000271 14 6 -0.000000136 0.000001018 -0.000002601 15 6 0.000000243 -0.000001010 -0.000001576 16 6 0.000000178 -0.000000651 -0.000000112 17 6 -0.000000322 0.000001882 0.000000706 18 6 0.000000270 -0.000001142 -0.000001607 19 6 0.000000101 -0.000000401 0.000000063 20 6 -0.000000447 0.000002248 0.000000642 21 6 0.000000205 -0.000001643 0.000003801 22 6 0.000000570 -0.000002657 -0.000001928 23 6 -0.000000244 0.000001066 0.000000431 24 6 0.000000172 -0.000000459 -0.000001415 25 6 -0.000000248 0.000000364 0.000004962 26 6 0.000000261 -0.000001285 -0.000001752 27 6 -0.000000211 0.000001047 -0.000000955 28 6 0.000000140 -0.000000638 -0.000001502 29 6 -0.000000353 0.000001749 -0.000000860 30 6 -0.000000167 0.000000898 -0.000001093 31 6 -0.000000193 0.000001641 -0.000000980 32 1 0.000000316 -0.000001251 -0.000001846 33 1 0.000000251 -0.000001364 0.000001367 34 1 0.000000439 -0.000002297 0.000000966 35 1 -0.000000320 0.000001907 -0.000002263 36 1 -0.000000206 0.000001478 -0.000002543 37 1 -0.000000022 0.000000661 -0.000003787 38 1 -0.000000337 0.000001458 0.000001749 39 1 -0.000000584 0.000002771 0.000000820 40 1 0.000000260 -0.000001296 -0.000000199 41 1 -0.000000711 0.000003381 0.000000925 42 1 0.000000491 -0.000002740 0.000003412 43 1 0.000000763 -0.000003587 -0.000002144 44 1 -0.000000388 0.000001160 0.000005848 45 1 0.000000556 -0.000002456 -0.000002116 46 1 -0.000000319 0.000001705 -0.000000773 47 1 0.000000319 -0.000001262 -0.000001796 48 1 -0.000000561 0.000002928 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000028 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= -2.46D-11 DEPred=-2.18D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.26941263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62935 0.37065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 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-0.00000 -0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 0.00000 2.59437 R33 2.77713 -0.00000 -0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 -0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.756012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702337 2.570474 2 9 0 -3.564998 -1.114164 1.737630 3 9 0 -6.999097 -1.095565 -1.435144 4 8 0 -0.862143 0.280403 -1.255499 5 7 0 -2.126945 2.034446 0.725069 6 7 0 1.548478 -1.023542 0.234887 7 7 0 -1.823588 2.734431 -0.388049 8 7 0 -3.505500 3.733558 0.729310 9 7 0 8.645249 0.941887 -1.674423 10 6 0 -1.552604 -0.212120 -0.136555 11 6 0 -0.885705 -1.564381 0.263647 12 6 0 -1.427509 0.802200 1.023167 13 6 0 -3.028600 -0.454413 -0.474303 14 6 0 -0.803193 -2.516053 -0.930980 15 6 0 0.477800 -1.384748 0.873814 16 6 0 -3.962325 -0.889768 0.466352 17 6 0 -3.505767 -0.248704 -1.770253 18 6 0 2.649115 -0.969162 1.059427 19 6 0 -5.297604 -1.112379 0.175627 20 6 0 -4.837412 -0.458859 -2.113369 21 6 0 -3.131509 2.640545 1.374626 22 6 0 2.401410 -1.305539 2.367212 23 6 0 -5.712467 -0.887616 -1.128194 24 6 0 3.944251 -0.567406 0.492922 25 6 0 -2.680134 3.741449 -0.342087 26 6 0 5.121818 -0.587544 1.254822 27 6 0 4.012584 -0.151006 -0.844313 28 6 0 6.331144 -0.200220 0.703327 29 6 0 5.217090 0.237967 -1.407355 30 6 0 6.385645 0.216276 -0.634570 31 6 0 7.631333 0.616225 -1.208079 32 1 0 -1.529126 -2.009807 1.028760 33 1 0 -0.369366 1.031724 1.173157 34 1 0 -1.842807 0.403446 1.948682 35 1 0 -0.146164 -2.103357 -1.697940 36 1 0 -1.793762 -2.677191 -1.363961 37 1 0 -0.405026 -3.482877 -0.612471 38 1 0 -1.058664 1.234919 -1.317607 39 1 0 -2.798054 0.078630 -2.523535 40 1 0 -5.985818 -1.448915 0.941733 41 1 0 -5.195621 -0.296168 -3.123575 42 1 0 -3.545602 2.261309 2.298598 43 1 0 3.084233 -1.338169 3.204189 44 1 0 -2.700291 4.504338 -1.108304 45 1 0 5.100827 -0.914096 2.289251 46 1 0 3.102708 -0.136394 -1.433673 47 1 0 7.236274 -0.220380 1.300793 48 1 0 5.259432 0.559942 -2.442463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063953 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709491 3.119715 4.806278 7 N 5.921072 4.728922 6.523126 2.774725 1.349457 8 N 7.144563 4.951834 6.341176 4.780280 2.188015 9 N 9.346241 12.843659 15.778277 9.539579 11.090149 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661516 2.958339 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300896 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530858 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649724 21 C 5.945901 3.797041 6.067253 4.199744 1.341055 22 C 1.710911 6.002585 10.142560 5.127380 5.861581 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124444 5.184321 6.609308 25 C 7.062644 5.355855 6.576087 4.014754 2.087749 26 C 4.699993 8.716146 12.426205 6.546972 7.726580 27 C 4.971359 8.063117 11.067899 4.911024 6.703207 28 C 6.074219 9.991932 13.530337 7.470702 8.748341 29 C 6.288585 9.425723 12.288788 6.081278 7.855535 30 C 6.761531 10.315653 13.472682 7.274620 8.810139 31 C 8.186045 11.705950 14.731981 8.500245 10.048503 32 H 2.768401 2.334406 6.068545 3.302691 4.099464 33 H 3.267979 3.890441 7.435181 2.589533 2.072515 34 H 3.397287 2.305130 6.347018 3.353151 2.058671 35 H 4.379792 4.946724 6.931623 2.527982 5.188052 36 H 4.785274 3.898744 5.440783 3.102747 5.164744 37 H 3.825525 4.595563 7.061006 3.845090 5.932526 38 H 5.197546 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323010 3.850848 40 H 6.934188 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850917 3.421824 6.093937 4.874068 2.130738 43 H 2.446363 6.812727 11.102063 6.171101 6.684082 44 H 7.997376 6.357250 7.067211 4.608913 3.128953 45 H 4.430974 8.685669 12.661446 7.039113 7.961235 46 H 4.901270 7.447919 10.147240 3.990679 6.059867 47 H 6.773856 10.846988 14.522296 8.507043 9.648086 48 H 7.112381 9.906885 12.410758 6.241851 8.171046 6 7 8 9 10 6 N 0.000000 7 N 5.087361 0.000000 8 N 6.958243 2.252903 0.000000 9 N 7.607399 10.698809 12.696931 0.000000 10 C 3.226931 2.969654 4.486859 10.377522 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428660 1.545785 13 C 4.666531 3.410017 4.383517 11.818151 1.533410 14 C 3.019470 5.376203 7.008328 10.088762 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653277 12.918545 2.574774 17 C 5.492391 3.693144 4.701726 12.209581 2.546597 18 C 1.376308 5.984719 7.752666 6.861462 4.433726 19 C 6.846916 5.213872 5.196279 14.214283 3.864318 20 C 6.827354 4.717728 5.237478 13.562333 3.841697 21 C 6.052010 2.196928 1.323246 12.283085 3.593648 22 C 2.313833 6.462463 7.935163 7.769894 4.806104 23 C 7.389032 5.365670 5.447594 14.484110 4.329446 24 C 2.452421 6.704194 8.605403 5.392099 5.544176 25 C 6.396812 1.322826 1.352472 11.742102 4.116343 26 C 3.741539 7.872307 9.663265 4.830549 6.828234 27 C 2.828040 6.526471 8.607421 4.831675 5.610345 28 C 4.875570 8.735155 10.594094 3.509015 7.928368 29 C 4.212728 7.539395 9.636808 3.509858 6.902628 30 C 5.068657 8.590308 10.586132 2.591064 7.965384 31 C 6.463134 9.723929 11.726052 1.162565 9.283265 32 H 3.327852 4.960025 6.081280 10.933325 2.142472 33 H 2.963544 2.729713 4.163201 9.454103 2.159293 34 H 4.058843 3.300632 3.916767 11.109281 2.193480 35 H 2.788124 5.285240 7.158649 9.303924 2.827150 36 H 4.057270 5.498995 6.957696 11.052920 2.764282 37 H 3.253079 6.381034 7.968076 10.129845 3.498754 38 H 3.782602 1.922947 4.052169 9.714891 1.932041 39 H 5.264601 3.544455 4.943680 11.507188 2.708017 40 H 7.579327 6.049203 5.749359 15.054179 4.727129 41 H 7.569096 5.295114 5.825798 13.971488 4.711786 42 H 6.403031 3.226026 2.152159 12.889632 4.002482 43 H 3.357720 7.319628 8.675945 7.741086 5.824844 44 H 7.100258 2.102367 2.149253 11.905159 4.950400 45 H 4.105067 8.272074 9.904694 5.631901 7.116562 46 H 2.446784 5.796841 7.957602 5.651584 4.833237 47 H 5.842280 9.678026 11.460624 3.491130 8.905639 48 H 4.842189 7.688836 9.846624 3.492782 7.233058 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444986 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568913 7.040522 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699159 8.332882 6.603229 4.727325 27 C 5.217130 5.830154 7.057425 5.365880 4.119317 28 C 7.357796 7.829677 9.436961 7.676771 5.974429 29 C 6.579120 7.097640 8.327148 6.637422 5.504344 30 C 7.539898 8.008544 9.439466 7.696290 6.304057 31 C 8.914088 9.331434 10.738663 9.001621 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235409 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626456 5.709689 3.426319 5.387836 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613511 43 H 4.945540 5.449207 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353307 6.867883 8.598613 6.913293 4.857711 46 H 4.563714 5.238310 6.214055 4.601255 3.711203 47 H 8.297503 8.728337 10.419855 8.653552 6.871319 48 H 7.042619 7.535546 8.578697 6.964320 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286968 6.822386 4.495999 4.968150 22 C 6.654567 7.289051 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792709 1.469597 9.263345 9.160903 25 C 4.872962 4.317714 7.249482 5.538847 5.043201 26 C 9.123304 9.148831 2.509596 10.488302 10.514158 27 C 8.115589 7.575785 2.480454 9.415101 8.945820 28 C 10.319260 10.143262 3.778282 11.676399 11.521168 29 C 9.436325 8.743957 3.759877 10.718585 10.103318 30 C 10.464982 9.967247 4.270427 11.786435 11.340179 31 C 11.810362 11.184773 5.698906 13.117170 12.547707 32 H 2.737014 3.852670 4.305993 3.966692 4.819042 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168582 5.119716 35 H 4.551928 3.838215 4.086938 5.570425 4.988462 36 H 3.353743 2.998930 5.341285 4.134717 3.840106 37 H 4.532377 4.627626 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152477 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668797 4.780932 7.095491 4.354112 5.341680 43 H 7.573031 8.328272 2.219346 8.915064 9.581339 44 H 5.759224 4.866044 7.954521 6.319971 5.496432 45 H 9.244690 9.539172 2.743427 10.612922 10.879288 46 H 7.354751 6.617994 2.667358 8.608580 7.975680 47 H 11.249577 11.172447 4.654133 12.615853 12.549392 48 H 9.777713 8.828051 4.627650 11.004639 10.153448 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037199 8.844633 0.000000 24 C 7.818871 2.537353 9.797079 0.000000 25 C 2.088739 7.657315 5.589388 7.946443 0.000000 26 C 8.862975 3.025483 11.097321 1.402697 9.064257 27 C 7.984642 3.773953 9.757039 1.402233 7.758602 28 C 9.902646 4.408293 12.201457 2.424119 9.891045 29 C 9.122002 4.955584 10.990910 2.424830 8.704903 30 C 10.024479 5.215433 12.158395 2.801035 9.731431 31 C 11.251978 6.620270 13.428512 4.229534 10.809409 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816512 6.126076 4.650509 3.870171 34 H 2.644789 4.594472 5.109626 6.045811 4.134127 35 H 6.391991 4.863343 5.725938 4.887793 6.513148 36 H 6.129253 5.779494 4.314443 6.389366 6.559636 37 H 6.991320 4.636313 5.930453 5.351456 7.578925 38 H 3.677036 5.657201 5.118488 5.617433 3.140621 39 H 4.676565 7.271159 3.372597 7.414517 4.264841 40 H 5.005812 8.508710 2.162030 9.979216 6.286145 41 H 5.754881 9.427749 2.144408 9.833101 5.510599 42 H 1.081211 6.934988 5.133609 8.207313 3.148502 43 H 7.603481 1.080668 9.816032 2.946977 8.462064 44 H 3.134424 8.477101 6.176308 8.510961 1.081432 45 H 9.013511 2.728765 11.340501 2.164408 9.441472 46 H 7.379932 4.038000 8.852399 2.146097 7.047729 47 H 10.755523 5.068601 13.191477 3.407417 10.804179 48 H 9.450237 5.897565 11.144743 3.408387 8.807399 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137922 8.072444 7.516553 8.388427 33 H 5.725540 4.966943 6.829001 6.204642 7.040100 34 H 7.068911 6.511055 8.290283 7.818729 8.626450 35 H 6.226405 4.672851 7.165440 5.859243 7.012559 36 H 7.684392 6.353369 8.742034 7.592896 8.706713 37 H 6.512737 5.538086 7.608098 6.788572 7.732880 38 H 6.938092 5.278480 7.794425 6.355081 7.544661 39 H 8.800235 7.018355 9.686726 8.094059 9.376965 40 H 11.145383 10.239266 12.382392 11.570174 12.582157 41 H 11.211815 9.487209 12.145810 10.566705 11.856790 42 H 9.183115 8.533658 10.303112 9.726910 10.555344 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627929 8.173409 10.343195 8.998682 10.058138 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357877 3.258344 0.000000 34 H 9.988481 2.601623 1.779663 0.000000 35 H 8.253820 3.058795 4.256965 4.739252 0.000000 36 H 9.985154 2.498109 4.714013 4.523973 1.776346 37 H 9.041043 2.475312 4.855034 4.871368 1.774353 38 H 8.712682 4.031751 2.592359 3.460473 3.481579 39 H 10.525756 4.311676 4.524649 4.584619 3.532024 40 H 13.939630 4.492691 6.144238 4.648626 6.441873 41 H 13.001243 5.798416 6.596812 6.120344 5.549358 42 H 11.829072 4.890920 3.587056 2.544329 6.824867 43 H 6.630526 5.144577 4.654979 5.374499 5.920460 44 H 11.039467 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837083 5.912267 7.075730 6.696488 46 H 4.596278 5.570201 4.496149 6.015802 3.807093 47 H 2.674027 8.950323 7.709073 9.123520 8.187697 48 H 2.674470 8.045963 6.706612 8.351553 6.071898 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154008 4.697135 2.411793 0.000000 40 H 4.939456 6.139852 6.048506 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345641 4.643437 43 H 6.815850 5.598356 6.650640 8.331593 9.348625 44 H 7.243032 8.325244 3.664403 4.647508 7.102011 45 H 7.999364 6.732983 7.454329 9.302728 11.181035 46 H 5.516877 4.917065 4.383034 6.004418 9.485071 47 H 9.730281 8.526074 8.819291 10.742561 13.283897 48 H 7.835160 7.195786 6.452846 8.072256 11.914022 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598095 0.000000 44 H 5.773461 4.165658 9.284030 0.000000 45 H 11.648921 9.211081 2.254684 10.087629 0.000000 46 H 8.470157 7.992424 4.791071 7.437544 4.296215 47 H 13.195938 11.108701 4.702319 11.263304 2.453247 48 H 10.512134 10.144009 6.341845 8.983063 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500859580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2490 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2406 710. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002939 -0.000002015 2 9 0.000000437 -0.000002125 -0.000000360 3 9 -0.000000270 0.000001393 0.000000446 4 8 -0.000000283 0.000001372 0.000000609 5 7 0.000000149 -0.000000987 0.000002907 6 7 0.000000110 -0.000000237 -0.000001421 7 7 -0.000000172 0.000000383 0.000003616 8 7 0.000000087 -0.000000970 0.000005109 9 7 -0.000000386 0.000002176 -0.000000802 10 6 0.000000002 0.000000089 0.000000203 11 6 0.000000119 -0.000000356 -0.000001489 12 6 0.000000209 -0.000001248 0.000001339 13 6 -0.000000069 0.000000428 0.000000279 14 6 -0.000000126 0.000001012 -0.000002595 15 6 0.000000237 -0.000001008 -0.000001583 16 6 0.000000105 -0.000000701 0.000000024 17 6 -0.000000426 0.000001889 0.000000565 18 6 0.000000263 -0.000001159 -0.000001603 19 6 0.000000075 -0.000000393 0.000000023 20 6 -0.000000473 0.000002229 0.000000689 21 6 0.000000188 -0.000001632 0.000003815 22 6 0.000000590 -0.000002642 -0.000001949 23 6 -0.000000227 0.000001083 0.000000368 24 6 0.000000123 -0.000000460 -0.000001451 25 6 -0.000000255 0.000000298 0.000005042 26 6 0.000000322 -0.000001290 -0.000001738 27 6 -0.000000171 0.000001076 -0.000000994 28 6 0.000000184 -0.000000607 -0.000001617 29 6 -0.000000286 0.000001755 -0.000000790 30 6 -0.000000131 0.000000914 -0.000001116 31 6 -0.000000392 0.000001571 -0.000000884 32 1 0.000000292 -0.000001249 -0.000001845 33 1 0.000000244 -0.000001377 0.000001362 34 1 0.000000425 -0.000002317 0.000000988 35 1 -0.000000315 0.000001914 -0.000002271 36 1 -0.000000228 0.000001477 -0.000002553 37 1 -0.000000026 0.000000664 -0.000003786 38 1 -0.000000345 0.000001451 0.000001763 39 1 -0.000000567 0.000002770 0.000000826 40 1 0.000000265 -0.000001293 -0.000000195 41 1 -0.000000694 0.000003376 0.000000949 42 1 0.000000449 -0.000002778 0.000003506 43 1 0.000000771 -0.000003586 -0.000002133 44 1 -0.000000391 0.000001138 0.000005871 45 1 0.000000551 -0.000002480 -0.000002100 46 1 -0.000000322 0.000001717 -0.000000760 47 1 0.000000294 -0.000001281 -0.000001801 48 1 -0.000000576 0.000002937 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005871 RMS 0.000001598 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 0.000000012 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 1.86D-11 DEPred=-4.76D-12 R=-3.92D+00 Trust test=-3.92D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.04770087D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 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0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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=-4.596093D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702339 2.570475 2 9 0 -3.564998 -1.114161 1.737632 3 9 0 -6.999098 -1.095565 -1.435141 4 8 0 -0.862143 0.280399 -1.255501 5 7 0 -2.126943 2.034447 0.725065 6 7 0 1.548478 -1.023543 0.234888 7 7 0 -1.823586 2.734429 -0.388054 8 7 0 -3.505495 3.733560 0.729303 9 7 0 8.645246 0.941895 -1.674421 10 6 0 -1.552604 -0.212122 -0.136555 11 6 0 -0.885706 -1.564382 0.263649 12 6 0 -1.427507 0.802201 1.023165 13 6 0 -3.028601 -0.454414 -0.474303 14 6 0 -0.803194 -2.516056 -0.930977 15 6 0 0.477800 -1.384749 0.873815 16 6 0 -3.962325 -0.889767 0.466354 17 6 0 -3.505767 -0.248707 -1.770253 18 6 0 2.649114 -0.969163 1.059428 19 6 0 -5.297605 -1.112377 0.175630 20 6 0 -4.837412 -0.458862 -2.113368 21 6 0 -3.131506 2.640548 1.374621 22 6 0 2.401410 -1.305540 2.367212 23 6 0 -5.712468 -0.887617 -1.128192 24 6 0 3.944251 -0.567406 0.492923 25 6 0 -2.680130 3.741448 -0.342094 26 6 0 5.121820 -0.587558 1.254818 27 6 0 4.012580 -0.150990 -0.844308 28 6 0 6.331145 -0.200232 0.703324 29 6 0 5.217086 0.237984 -1.407349 30 6 0 6.385643 0.216280 -0.634569 31 6 0 7.631331 0.616231 -1.208077 32 1 0 -1.529127 -2.009807 1.028762 33 1 0 -0.369364 1.031724 1.173154 34 1 0 -1.842806 0.403448 1.948681 35 1 0 -0.146165 -2.103362 -1.697938 36 1 0 -1.793763 -2.677194 -1.363958 37 1 0 -0.405029 -3.482880 -0.612466 38 1 0 -1.058663 1.234915 -1.317610 39 1 0 -2.798054 0.078625 -2.523536 40 1 0 -5.985818 -1.448912 0.941737 41 1 0 -5.195622 -0.296172 -3.123574 42 1 0 -3.545599 2.261314 2.298593 43 1 0 3.084234 -1.338170 3.204189 44 1 0 -2.700287 4.504336 -1.108313 45 1 0 5.100831 -0.914123 2.289243 46 1 0 3.102703 -0.136368 -1.433664 47 1 0 7.236277 -0.220403 1.300787 48 1 0 5.259425 0.559972 -2.442453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600770 4.267208 6.291880 0.000000 5 N 5.063956 3.606525 6.180725 2.932412 0.000000 6 N 2.560063 5.330486 8.709491 3.119714 4.806276 7 N 5.921075 4.728922 6.523126 2.774725 1.349457 8 N 7.144565 4.951834 6.341177 4.780280 2.188015 9 N 9.346241 12.843657 15.778276 9.539576 11.090142 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661518 2.958339 6.378668 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906182 14 C 3.915801 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300896 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387395 5.651919 19 C 6.530858 2.332763 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945904 3.797042 6.067253 4.199744 1.341055 22 C 1.710911 6.002585 10.142560 5.127381 5.861582 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631320 11.124444 5.184321 6.609305 25 C 7.062646 5.355855 6.576088 4.014754 2.087749 26 C 4.699992 8.716147 12.426206 6.546974 7.726585 27 C 4.971359 8.063113 11.067897 4.911019 6.703194 28 C 6.074219 9.991932 13.530337 7.470703 8.748344 29 C 6.288585 9.425720 12.288786 6.081273 7.855522 30 C 6.761531 10.315651 13.472681 7.274619 8.810134 31 C 8.186045 11.705948 14.731980 8.500243 10.048496 32 H 2.768401 2.334406 6.068545 3.302691 4.099464 33 H 3.267981 3.890440 7.435181 2.589533 2.072515 34 H 3.397289 2.305129 6.347018 3.353151 2.058671 35 H 4.379791 4.946724 6.931624 2.527982 5.188052 36 H 4.785273 3.898745 5.440784 3.102746 5.164744 37 H 3.825523 4.595563 7.061006 3.845090 5.932526 38 H 5.197548 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323010 3.850849 40 H 6.934189 2.570191 2.607899 5.836987 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850919 3.421825 6.093937 4.874069 2.130738 43 H 2.446363 6.812727 11.102063 6.171101 6.684083 44 H 7.997378 6.357250 7.067212 4.608913 3.128953 45 H 4.430973 8.685671 12.661447 7.039117 7.961246 46 H 4.901270 7.447914 10.147238 3.990669 6.059846 47 H 6.773856 10.846989 14.522297 8.507045 9.648092 48 H 7.112380 9.906880 12.410756 6.241844 8.171027 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958241 2.252903 0.000000 9 N 7.607399 10.698801 12.696921 0.000000 10 C 3.226930 2.969654 4.486859 10.377520 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579275 2.425268 3.605171 10.428655 1.545785 13 C 4.666530 3.410018 4.383517 11.818149 1.533410 14 C 3.019470 5.376203 7.008328 10.088764 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294068 4.653277 12.918543 2.574774 17 C 5.492391 3.693144 4.701727 12.209580 2.546597 18 C 1.376308 5.984718 7.752665 6.861462 4.433726 19 C 6.846915 5.213873 5.196279 14.214282 3.864318 20 C 6.827354 4.717729 5.237478 13.562333 3.841697 21 C 6.052008 2.196928 1.323246 12.283076 3.593648 22 C 2.313833 6.462464 7.935163 7.769893 4.806105 23 C 7.389032 5.365671 5.447595 14.484109 4.329446 24 C 2.452421 6.704191 8.605400 5.392098 5.544175 25 C 6.396810 1.322826 1.352472 11.742093 4.116343 26 C 3.741539 7.872311 9.663271 4.830548 6.828236 27 C 2.828040 6.526457 8.607406 4.831674 5.610340 28 C 4.875570 8.735157 10.594097 3.509015 7.928369 29 C 4.212728 7.539380 9.636792 3.509857 6.902623 30 C 5.068657 8.590302 10.586124 2.591064 7.965382 31 C 6.463134 9.723921 11.726043 1.162565 9.283263 32 H 3.327853 4.960025 6.081281 10.933325 2.142472 33 H 2.963542 2.729714 4.163201 9.454097 2.159293 34 H 4.058841 3.300632 3.916767 11.109276 2.193480 35 H 2.788124 5.285240 7.158649 9.303926 2.827150 36 H 4.057270 5.498994 6.957696 11.052922 2.764282 37 H 3.253081 6.381034 7.968076 10.129849 3.498754 38 H 3.782600 1.922947 4.052168 9.714887 1.932041 39 H 5.264601 3.544456 4.943681 11.507187 2.708017 40 H 7.579326 6.049203 5.749360 15.054178 4.727129 41 H 7.569096 5.295115 5.825799 13.971488 4.711786 42 H 6.403029 3.226026 2.152159 12.889624 4.002482 43 H 3.357720 7.319629 8.675946 7.741085 5.824845 44 H 7.100256 2.102367 2.149252 11.905149 4.950400 45 H 4.105066 8.272086 9.904708 5.631901 7.116565 46 H 2.446786 5.796817 7.957578 5.651584 4.833229 47 H 5.842280 9.678033 11.460632 3.491130 8.905641 48 H 4.842190 7.688814 9.846600 3.492781 7.233051 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444985 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572707 6.187378 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568910 7.040522 5.325689 3.581816 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699163 8.332883 6.603226 4.727325 27 C 5.217130 5.830144 7.057421 5.365886 4.119318 28 C 7.357796 7.829678 9.436962 7.676769 5.974429 29 C 6.579120 7.097631 8.327145 6.637428 5.504344 30 C 7.539898 8.008540 9.439465 7.696292 6.304057 31 C 8.914088 9.331429 10.738661 9.001623 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613511 43 H 4.945540 5.449207 7.188816 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353306 6.867891 8.598615 6.913287 4.857710 46 H 4.563715 5.238294 6.214049 4.601265 3.711203 47 H 8.297502 8.728342 10.419857 8.653548 6.871319 48 H 7.042620 7.535533 8.578693 6.964328 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738761 4.286969 6.822385 4.495999 4.968150 22 C 6.654567 7.289051 1.372883 8.007195 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913189 7.792708 1.469597 9.263345 9.160902 25 C 4.872963 4.317715 7.249481 5.538848 5.043202 26 C 9.123305 9.148833 2.509596 10.488303 10.514159 27 C 8.115586 7.575782 2.480454 9.415098 8.945818 28 C 10.319261 10.143263 3.778282 11.676399 11.521168 29 C 9.436322 8.743954 3.759877 10.718583 10.103316 30 C 10.464980 9.967246 4.270427 11.786434 11.340178 31 C 11.810360 11.184772 5.698906 13.117168 12.547706 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780395 4.168581 5.119715 35 H 4.551928 3.838216 4.086937 5.570426 4.988463 36 H 3.353744 2.998930 5.341285 4.134718 3.840106 37 H 4.532377 4.627626 4.294391 5.493421 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668797 4.780932 7.095490 4.354112 5.341680 43 H 7.573031 8.328272 2.219346 8.915064 9.581340 44 H 5.759224 4.866044 7.954519 6.319971 5.496433 45 H 9.244692 9.539174 2.743427 10.612923 10.879289 46 H 7.354746 6.617990 2.667358 8.608576 7.975677 47 H 11.249578 11.172448 4.654133 12.615855 12.549394 48 H 9.777708 8.828047 4.627650 11.004635 10.153445 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037199 8.844633 0.000000 24 C 7.818868 2.537353 9.797079 0.000000 25 C 2.088739 7.657316 5.589388 7.946439 0.000000 26 C 8.862980 3.025483 11.097322 1.402697 9.064262 27 C 7.984629 3.773952 9.757037 1.402233 7.758587 28 C 9.902648 4.408293 12.201457 2.424119 9.891048 29 C 9.121988 4.955584 10.990908 2.424829 8.704887 30 C 10.024472 5.215432 12.158394 2.801035 9.731423 31 C 11.251971 6.620269 13.428511 4.229534 10.809400 32 H 4.930825 4.211480 4.838605 5.685552 6.023371 33 H 3.202863 3.816513 6.126076 4.650506 3.870171 34 H 2.644789 4.594473 5.109626 6.045809 4.134127 35 H 6.391992 4.863343 5.725939 4.887793 6.513148 36 H 6.129253 5.779493 4.314443 6.389367 6.559636 37 H 6.991320 4.636312 5.930453 5.351458 7.578925 38 H 3.677035 5.657202 5.118488 5.617431 3.140621 39 H 4.676565 7.271160 3.372597 7.414517 4.264841 40 H 5.005813 8.508710 2.162030 9.979216 6.286146 41 H 5.754881 9.427749 2.144408 9.833101 5.510600 42 H 1.081211 6.934989 5.133609 8.207310 3.148502 43 H 7.603482 1.080668 9.816032 2.946977 8.462064 44 H 3.134424 8.477101 6.176308 8.510957 1.081432 45 H 9.013523 2.728765 11.340503 2.164407 9.441485 46 H 7.379911 4.037999 8.852396 2.146097 7.047705 47 H 10.755530 5.068602 13.191478 3.407417 10.804187 48 H 9.450216 5.897565 11.144740 3.408387 8.807374 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137923 8.072444 7.516554 8.388427 33 H 5.725543 4.966931 6.829003 6.204631 7.040095 34 H 7.068914 6.511047 8.290284 7.818720 8.626447 35 H 6.226402 4.672857 7.165438 5.859249 7.012560 36 H 7.684390 6.353374 8.742032 7.592901 8.706715 37 H 6.512733 5.538096 7.608096 6.788581 7.732884 38 H 6.938095 5.278471 7.794427 6.355073 7.544657 39 H 8.800237 7.018353 9.686727 8.094056 9.376964 40 H 11.145383 10.239264 12.382392 11.570172 12.582156 41 H 11.211816 9.487208 12.145810 10.566704 11.856789 42 H 9.183119 8.533646 10.303114 9.726897 10.555338 43 H 2.918086 4.319902 4.253430 5.319738 5.296384 44 H 9.627934 8.173392 10.343198 8.998665 10.058130 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357872 3.258344 0.000000 34 H 9.988476 2.601623 1.779663 0.000000 35 H 8.253822 3.058795 4.256964 4.739252 0.000000 36 H 9.985155 2.498109 4.714013 4.523973 1.776346 37 H 9.041047 2.475312 4.855034 4.871367 1.774353 38 H 8.712678 4.031751 2.592359 3.460473 3.481579 39 H 10.525755 4.311676 4.524649 4.584619 3.532025 40 H 13.939629 4.492691 6.144238 4.648626 6.441874 41 H 13.001243 5.798416 6.596813 6.120344 5.549359 42 H 11.829065 4.890921 3.587056 2.544329 6.824867 43 H 6.630525 5.144577 4.654980 5.374500 5.920460 44 H 11.039458 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837081 5.912277 7.075738 6.696482 46 H 4.596277 5.570203 4.496130 6.015788 3.807104 47 H 2.674027 8.950322 7.709078 9.123525 8.187693 48 H 2.674469 8.045964 6.706597 8.351541 6.071906 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939457 6.139852 6.048506 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345642 4.643437 43 H 6.815850 5.598356 6.650641 8.331594 9.348625 44 H 7.243032 8.325244 3.664403 4.647508 7.102012 45 H 7.999358 6.732973 7.454336 9.302730 11.181036 46 H 5.516886 4.917081 4.383018 6.004413 9.485068 47 H 9.730278 8.526068 8.819296 10.742563 13.283898 48 H 7.835167 7.195800 6.452833 8.072252 11.914019 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598096 0.000000 44 H 5.773461 4.165658 9.284030 0.000000 45 H 11.648923 9.211093 2.254686 10.087642 0.000000 46 H 8.470155 7.992405 4.791070 7.437518 4.296215 47 H 13.195939 11.108707 4.702320 11.263312 2.453247 48 H 10.512132 10.143990 6.341843 8.983037 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501707395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3584 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2418 765. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000002925 -0.000002000 2 9 0.000000444 -0.000002128 -0.000000351 3 9 -0.000000238 0.000001396 0.000000453 4 8 -0.000000310 0.000001388 0.000000622 5 7 0.000000255 -0.000000940 0.000002748 6 7 0.000000062 -0.000000251 -0.000001389 7 7 -0.000000248 0.000000387 0.000003708 8 7 0.000000049 -0.000000872 0.000005067 9 7 -0.000000421 0.000002162 -0.000000783 10 6 0.000000046 0.000000107 0.000000203 11 6 0.000000153 -0.000000367 -0.000001466 12 6 0.000000189 -0.000001220 0.000001357 13 6 -0.000000014 0.000000433 0.000000302 14 6 -0.000000126 0.000001018 -0.000002580 15 6 0.000000247 -0.000001006 -0.000001634 16 6 0.000000086 -0.000000716 0.000000064 17 6 -0.000000485 0.000001895 0.000000489 18 6 0.000000311 -0.000001131 -0.000001609 19 6 0.000000029 -0.000000394 -0.000000030 20 6 -0.000000474 0.000002223 0.000000720 21 6 0.000000170 -0.000001703 0.000003880 22 6 0.000000581 -0.000002657 -0.000001978 23 6 -0.000000223 0.000001086 0.000000363 24 6 0.000000079 -0.000000460 -0.000001471 25 6 -0.000000169 0.000000199 0.000005019 26 6 0.000000285 -0.000001288 -0.000001730 27 6 -0.000000175 0.000001056 -0.000000961 28 6 0.000000187 -0.000000615 -0.000001549 29 6 -0.000000374 0.000001735 -0.000000832 30 6 -0.000000192 0.000000890 -0.000001083 31 6 -0.000000201 0.000001635 -0.000000978 32 1 0.000000283 -0.000001251 -0.000001849 33 1 0.000000225 -0.000001384 0.000001357 34 1 0.000000423 -0.000002321 0.000000998 35 1 -0.000000313 0.000001915 -0.000002278 36 1 -0.000000237 0.000001473 -0.000002559 37 1 -0.000000024 0.000000666 -0.000003791 38 1 -0.000000338 0.000001444 0.000001750 39 1 -0.000000563 0.000002774 0.000000833 40 1 0.000000275 -0.000001294 -0.000000190 41 1 -0.000000684 0.000003378 0.000000963 42 1 0.000000426 -0.000002797 0.000003552 43 1 0.000000776 -0.000003588 -0.000002120 44 1 -0.000000398 0.000001152 0.000005872 45 1 0.000000553 -0.000002458 -0.000002091 46 1 -0.000000310 0.000001697 -0.000000764 47 1 0.000000308 -0.000001258 -0.000001790 48 1 -0.000000560 0.000002919 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005872 RMS 0.000001597 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 0.000000028 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 Trust test= 0.00D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.68915897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63852 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 -0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 -0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80787 0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 0.00000 0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 -0.00000 -0.00000 3.10424 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00000 -0.00000 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D47 1.13994 0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 -0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 -0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98314 0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 -0.00000 0.00000 -0.00000 -0.00000 1.12619 D55 -0.97610 -0.00000 0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 -0.00000 0.00000 -0.00000 -0.00000 -3.06538 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02294 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 -0.00000 -0.00000 1.06339 D62 -1.02588 -0.00000 0.00000 -0.00000 -0.00000 -1.02589 D63 1.92460 -0.00000 0.00000 -0.00002 -0.00002 1.92458 D64 -1.24466 -0.00000 0.00000 -0.00002 -0.00002 -1.24468 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3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13672 -0.00000 0.00000 -0.00001 -0.00001 -3.13673 D87 3.13966 0.00000 0.00000 0.00000 0.00000 3.13967 D88 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D89 -3.05750 -0.00000 0.00000 -0.00008 -0.00008 -3.05758 D90 0.08457 -0.00000 0.00000 -0.00008 -0.00008 0.08449 D91 0.08763 -0.00000 0.00000 -0.00009 -0.00009 0.08754 D92 -3.05349 -0.00000 0.00000 -0.00009 -0.00009 -3.05358 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01069 -0.00000 0.00000 -0.00001 -0.00001 0.01068 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13810 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13331 D112 -0.00523 0.00000 0.00000 0.00001 0.00001 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.954017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702319 2.570471 2 9 0 -3.565001 -1.114187 1.737619 3 9 0 -6.999090 -1.095567 -1.435167 4 8 0 -0.862143 0.280429 -1.255485 5 7 0 -2.126961 2.034443 0.725097 6 7 0 1.548483 -1.023538 0.234882 7 7 0 -1.823602 2.734443 -0.388011 8 7 0 -3.505529 3.733545 0.729347 9 7 0 8.645265 0.941835 -1.674442 10 6 0 -1.552605 -0.212110 -0.136549 11 6 0 -0.885702 -1.564372 0.263640 12 6 0 -1.427520 0.802198 1.023185 13 6 0 -3.028600 -0.454406 -0.474305 14 6 0 -0.803186 -2.516033 -0.930997 15 6 0 0.477803 -1.384739 0.873808 16 6 0 -3.962325 -0.889778 0.466342 17 6 0 -3.505763 -0.248684 -1.770255 18 6 0 2.649118 -0.969154 1.059424 19 6 0 -5.297602 -1.112392 0.175610 20 6 0 -4.837405 -0.458841 -2.113377 21 6 0 -3.131535 2.640527 1.374653 22 6 0 2.401410 -1.305524 2.367209 23 6 0 -5.712462 -0.887615 -1.128210 24 6 0 3.944257 -0.567407 0.492917 25 6 0 -2.680156 3.741454 -0.342044 26 6 0 5.121809 -0.587465 1.254841 27 6 0 4.012606 -0.151096 -0.844345 28 6 0 6.331137 -0.200154 0.703343 29 6 0 5.217115 0.237863 -1.407391 30 6 0 6.385656 0.216249 -0.634583 31 6 0 7.631347 0.616184 -1.208095 32 1 0 -1.529121 -2.009809 1.028748 33 1 0 -0.369379 1.031726 1.173180 34 1 0 -1.842819 0.403432 1.948694 35 1 0 -0.146161 -2.103325 -1.697954 36 1 0 -1.793754 -2.677172 -1.363978 37 1 0 -0.405013 -3.482857 -0.612498 38 1 0 -1.058667 1.234944 -1.317583 39 1 0 -2.798050 0.078664 -2.523530 40 1 0 -5.985816 -1.448941 0.941710 41 1 0 -5.195612 -0.296139 -3.123582 42 1 0 -3.545631 2.261277 2.298618 43 1 0 3.084232 -1.338158 3.204187 44 1 0 -2.700313 4.504352 -1.108252 45 1 0 5.100806 -0.913938 2.289295 46 1 0 3.102742 -0.136543 -1.433723 47 1 0 7.236256 -0.220252 1.300829 48 1 0 5.259470 0.559767 -2.442520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600757 4.267208 6.291881 0.000000 5 N 5.063935 3.606526 6.180723 2.932411 0.000000 6 N 2.560063 5.330493 8.709492 3.119718 4.806293 7 N 5.921053 4.728924 6.523127 2.774725 1.349457 8 N 7.144545 4.951833 6.341167 4.780278 2.188016 9 N 9.346243 12.843674 15.778279 9.539590 11.090195 10 C 3.853421 2.894129 5.668429 1.404048 2.473726 11 C 2.831030 3.090942 6.362329 2.389893 3.834728 12 C 3.661499 2.958339 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906181 14 C 3.915810 4.088313 6.376608 2.815842 5.020145 15 C 1.747397 4.142901 7.830639 3.016974 4.300898 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250050 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252700 9.966287 4.387393 5.651929 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649721 21 C 5.945885 3.797040 6.067245 4.199742 1.341055 22 C 1.710911 6.002587 10.142561 5.127372 5.861575 23 C 7.490147 3.588300 1.338983 4.990603 4.982869 24 C 3.976185 7.631330 11.124445 5.184324 6.609328 25 C 7.062625 5.355856 6.576084 4.014753 2.087749 26 C 4.699993 8.716145 12.426202 6.546958 7.726558 27 C 4.971361 8.063139 11.067906 4.911052 6.703284 28 C 6.074220 9.991933 13.530334 7.470693 8.748333 29 C 6.288587 9.425746 12.288794 6.081305 7.855614 30 C 6.761533 10.315666 13.472684 7.274629 8.810176 31 C 8.186047 11.705965 14.731983 8.500256 10.048545 32 H 2.768403 2.334405 6.068548 3.302691 4.099463 33 H 3.267958 3.890441 7.435181 2.589533 2.072515 34 H 3.397273 2.305131 6.347018 3.353151 2.058671 35 H 4.379801 4.946719 6.931614 2.527982 5.188051 36 H 4.785280 3.898735 5.440778 3.102752 5.164744 37 H 3.825539 4.595560 7.061005 3.845090 5.932526 38 H 5.197531 4.597215 6.382298 0.976513 2.439875 39 H 6.458065 4.490935 4.495786 2.323011 3.850845 40 H 6.934189 2.570190 2.607899 5.836986 5.203042 41 H 8.351359 5.192241 2.596606 4.754069 5.446151 42 H 5.850903 3.421820 6.093925 4.874066 2.130738 43 H 2.446362 6.812729 11.102064 6.171092 6.684075 44 H 7.997356 6.357251 7.067209 4.608912 3.128953 45 H 4.430975 8.685658 12.661441 7.039087 7.961174 46 H 4.901272 7.447952 10.147252 3.990733 6.059990 47 H 6.773857 10.846983 14.522290 8.507025 9.648054 48 H 7.112382 9.906915 12.410768 6.241893 8.171159 6 7 8 9 10 6 N 0.000000 7 N 5.087374 0.000000 8 N 6.958259 2.252903 0.000000 9 N 7.607399 10.698856 12.696993 0.000000 10 C 3.226938 2.969654 4.486856 10.377536 0.000000 11 C 2.493709 4.447934 5.928600 10.043732 1.559976 12 C 3.579291 2.425268 3.605171 10.428695 1.545785 13 C 4.666534 3.410018 4.383511 11.818161 1.533410 14 C 3.019464 5.376204 7.008325 10.088745 2.549673 15 C 1.298094 4.884293 6.487267 8.866451 2.553123 16 C 5.517288 4.294069 4.653273 12.918556 2.574774 17 C 5.492393 3.693143 4.701718 12.209586 2.546597 18 C 1.376308 5.984724 7.752677 6.861463 4.433728 19 C 6.846919 5.213874 5.196273 14.214292 3.864318 20 C 6.827355 4.717728 5.237468 13.562336 3.841697 21 C 6.052026 2.196928 1.323246 12.283141 3.593646 22 C 2.313832 6.462453 7.935158 7.769896 4.806100 23 C 7.389034 5.365671 5.447586 14.484115 4.329446 24 C 2.452421 6.704210 8.605427 5.392099 5.544182 25 C 6.396826 1.322826 1.352472 11.742159 4.116342 26 C 3.741542 7.872279 9.663241 4.830549 6.828226 27 C 2.828036 6.526554 8.607514 4.831675 5.610373 28 C 4.875572 8.735141 10.594086 3.509015 7.928365 29 C 4.212725 7.539479 9.636906 3.509858 6.902654 30 C 5.068657 8.590344 10.586180 2.591064 7.965395 31 C 6.463134 9.723971 11.726108 1.162565 9.283278 32 H 3.327852 4.960025 6.081278 10.933323 2.142473 33 H 2.963563 2.729712 4.163202 9.454143 2.159293 34 H 4.058858 3.300632 3.916767 11.109316 2.193480 35 H 2.788120 5.285240 7.158645 9.303908 2.827148 36 H 4.057266 5.498998 6.957692 11.052905 2.764284 37 H 3.253067 6.381035 7.968074 10.129815 3.498754 38 H 3.782608 1.922947 4.052167 9.714914 1.932041 39 H 5.264602 3.544454 4.943672 11.507192 2.708018 40 H 7.579330 6.049205 5.749355 15.054188 4.727129 41 H 7.569096 5.295113 5.825787 13.971487 4.711786 42 H 6.403047 3.226026 2.152160 12.889688 4.002479 43 H 3.357720 7.319617 8.675940 7.741090 5.824840 44 H 7.100271 2.102367 2.149252 11.905218 4.950399 45 H 4.105073 8.272006 9.904622 5.631900 7.116542 46 H 2.446778 5.796977 7.957744 5.651584 4.833284 47 H 5.842283 9.677986 11.460586 3.491130 8.905627 48 H 4.842185 7.688962 9.846766 3.492782 7.233095 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067790 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818039 4.486174 17 C 3.568261 3.636860 1.396242 3.626175 4.914315 18 C 3.671853 4.444994 5.903708 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836793 5.823827 20 C 4.742190 4.801620 2.440974 4.680276 6.167009 21 C 4.894823 2.531137 3.606640 6.109610 5.429635 22 C 3.911152 4.572701 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796137 5.176063 6.524921 24 C 4.937105 5.568930 7.040526 5.325682 3.581817 25 C 5.633712 3.474503 4.212380 6.559422 6.142382 26 C 6.166605 6.699144 8.332875 6.603244 4.727327 27 C 5.217126 5.830215 7.057443 5.365845 4.119315 28 C 7.357798 7.829672 9.436958 7.676779 5.974431 29 C 6.579116 7.097700 8.327166 6.637388 5.504342 30 C 7.539898 8.008573 9.439474 7.696277 6.304057 31 C 8.914087 9.331467 10.738671 9.001606 7.714350 32 H 1.094437 2.813847 2.631897 2.150312 2.107715 33 H 2.798853 1.093089 3.463272 4.147570 2.578109 34 H 2.761835 1.089980 2.830704 4.230453 3.120613 35 H 2.164542 4.181931 3.539026 1.090978 2.742200 36 H 2.170719 4.235409 2.693891 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718559 38 H 3.219683 2.408841 2.728673 3.779490 3.745087 39 H 3.758319 3.870535 2.129939 3.639793 4.941120 40 H 5.146287 5.084519 3.426270 5.612964 6.464295 41 H 5.626457 5.709688 3.426319 5.387835 7.025085 42 H 5.084482 2.870895 3.915528 6.385460 5.613514 43 H 4.945540 5.449201 7.188813 5.796478 3.496614 44 H 6.481074 4.457462 5.009884 7.274359 6.979282 45 H 6.353315 6.867837 8.598598 6.913329 4.857717 46 H 4.563707 5.238406 6.214086 4.601193 3.711199 47 H 8.297506 8.728315 10.419845 8.653570 6.871321 48 H 7.042613 7.535629 8.578724 6.964269 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638466 6.812395 0.000000 19 C 1.384575 2.782637 7.997000 0.000000 20 C 2.757974 1.391104 8.147092 2.424535 0.000000 21 C 3.738755 4.286960 6.822398 4.495993 4.968141 22 C 6.654567 7.289047 1.372883 8.007197 8.555289 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913195 7.792710 1.469597 9.263350 9.160903 25 C 4.872961 4.317709 7.249489 5.538846 5.043196 26 C 9.123301 9.148824 2.509597 10.488299 10.514152 27 C 8.115607 7.575798 2.480454 9.415115 8.945829 28 C 10.319260 10.143257 3.778283 11.676398 11.521162 29 C 9.436343 8.743970 3.759877 10.718599 10.103326 30 C 10.464991 9.967251 4.270428 11.786442 11.340180 31 C 11.810372 11.184777 5.698907 13.117177 12.547709 32 H 2.737016 3.852674 4.305994 3.966693 4.819045 33 H 4.135343 4.487780 3.623228 5.466240 5.743388 34 H 2.891723 4.125678 4.780407 4.168582 5.119715 35 H 4.551921 3.838210 4.086938 5.570417 4.988455 36 H 3.353737 2.998932 5.341284 4.134709 3.840105 37 H 4.532375 4.627627 4.294385 5.493419 5.571662 38 H 4.015976 2.897299 4.925026 5.070324 4.216759 39 H 3.351530 1.084177 6.603569 3.866747 2.148513 40 H 2.152476 3.866010 8.649054 1.083426 3.410674 41 H 3.841999 2.165488 8.915732 3.400197 1.084112 42 H 3.668790 4.780922 7.095505 4.354103 5.341668 43 H 7.573031 8.328269 2.219346 8.915066 9.581337 44 H 5.759223 4.866040 7.954526 6.319970 5.496428 45 H 9.244679 9.539158 2.743430 10.612914 10.879278 46 H 7.354779 6.618019 2.667357 8.608601 7.975697 47 H 11.249571 11.172436 4.654134 12.615848 12.549383 48 H 9.777738 8.828071 4.627650 11.004658 10.153462 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037191 8.844632 0.000000 24 C 7.818895 2.537353 9.797081 0.000000 25 C 2.088739 7.657307 5.589385 7.946463 0.000000 26 C 8.862955 3.025482 11.097317 1.402697 9.064228 27 C 7.984727 3.773955 9.757049 1.402233 7.758693 28 C 9.902641 4.408293 12.201454 2.424119 9.891032 29 C 9.122090 4.955587 10.990919 2.424830 8.704999 30 C 10.024524 5.215435 12.158398 2.801036 9.731474 31 C 11.252030 6.620272 13.428515 4.229535 10.809460 32 H 4.930822 4.211480 4.838608 5.685552 6.023369 33 H 3.202865 3.816505 6.126076 4.650530 3.870171 34 H 2.644789 4.594471 5.109626 6.045830 4.134127 35 H 6.391988 4.863348 5.725930 4.887789 6.513146 36 H 6.129248 5.779496 4.314438 6.389361 6.559636 37 H 6.991318 4.636317 5.930452 5.351443 7.578924 38 H 3.677034 5.657191 5.118489 5.617440 3.140620 39 H 4.676557 7.271154 3.372597 7.414517 4.264835 40 H 5.005808 8.508712 2.162030 9.979222 6.286145 41 H 5.754871 9.427746 2.144408 9.833100 5.510593 42 H 1.081211 6.934989 5.133598 8.207339 3.148502 43 H 7.603478 1.080668 9.816031 2.946979 8.462054 44 H 3.134424 8.477090 6.176305 8.510980 1.081432 45 H 9.013447 2.728763 11.340494 2.164408 9.441397 46 H 7.380061 4.038003 8.852416 2.146097 7.047874 47 H 10.755491 5.068601 13.191470 3.407418 10.804136 48 H 9.450362 5.897568 11.144757 3.408387 8.807541 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137917 8.072447 7.516548 8.388426 33 H 5.725521 4.967018 6.828996 6.204714 7.040135 34 H 7.068900 6.511112 8.290282 7.818785 8.626480 35 H 6.226423 4.672814 7.165451 5.859208 7.012547 36 H 7.684407 6.353338 8.742042 7.592865 8.706702 37 H 6.512757 5.538027 7.608107 6.788515 7.732855 38 H 6.938071 5.278530 7.794412 6.355131 7.544679 39 H 8.800226 7.018368 9.686718 8.094071 9.376967 40 H 11.145382 10.239280 12.382392 11.570188 12.582165 41 H 11.211808 9.487215 12.145803 10.566710 11.856788 42 H 9.183099 8.533739 10.303111 9.726995 10.555390 43 H 2.918083 4.319908 4.253430 5.319745 5.296389 44 H 9.627897 8.173501 10.343179 8.998782 10.058181 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357915 3.258342 0.000000 34 H 9.988513 2.601622 1.779663 0.000000 35 H 8.253806 3.058795 4.256969 4.739254 0.000000 36 H 9.985140 2.498107 4.714015 4.523972 1.776346 37 H 9.041015 2.475313 4.855036 4.871368 1.774353 38 H 8.712703 4.031751 2.592358 3.460473 3.481579 39 H 10.525759 4.311679 4.524648 4.584619 3.532020 40 H 13.939639 4.492692 6.144238 4.648627 6.441865 41 H 13.001242 5.798420 6.596811 6.120344 5.549351 42 H 11.829125 4.890916 3.587058 2.544328 6.824862 43 H 6.630531 5.144577 4.654971 5.374497 5.920465 44 H 11.039520 6.955052 4.764170 5.186305 7.108645 45 H 4.580027 6.837093 5.912211 7.075691 6.696526 46 H 4.596277 5.570192 4.496267 6.015886 3.807022 47 H 2.674027 8.950328 7.709047 9.123503 8.187719 48 H 2.674470 8.045954 6.706711 8.351629 6.071843 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980849 4.814775 0.000000 39 H 3.154014 4.697137 2.411793 0.000000 40 H 4.939446 6.139849 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393118 7.164716 4.507245 5.345633 4.643428 43 H 6.815852 5.598361 6.650629 8.331588 9.348628 44 H 7.243033 8.325243 3.664402 4.647502 7.102012 45 H 7.999397 6.733037 7.454286 9.302713 11.181029 46 H 5.516823 4.916967 4.383126 6.004443 9.485091 47 H 9.730299 8.526101 8.819264 10.742549 13.283893 48 H 7.835113 7.195704 6.452922 8.072276 11.914041 41 42 43 44 45 41 H 0.000000 42 H 6.217963 0.000000 43 H 10.472931 7.598096 0.000000 44 H 5.773455 4.165658 9.284019 0.000000 45 H 11.648912 9.211023 2.254675 10.087549 0.000000 46 H 8.470170 7.992545 4.791078 7.437693 4.296215 47 H 13.195928 11.108674 4.702317 11.263256 2.453245 48 H 10.512143 10.144128 6.341852 8.983216 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758346 0.0625081 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496483580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2311 1073. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003016 -0.000002148 2 9 0.000000384 -0.000002116 -0.000000442 3 9 -0.000000400 0.000001365 0.000000425 4 8 -0.000000272 0.000001292 0.000000580 5 7 -0.000000271 -0.000000876 0.000003230 6 7 0.000000256 -0.000000213 -0.000001526 7 7 0.000000049 0.000000272 0.000003450 8 7 0.000000089 -0.000001215 0.000005305 9 7 -0.000000424 0.000002175 -0.000000797 10 6 -0.000000084 -0.000000001 0.000000219 11 6 0.000000018 -0.000000327 -0.000001485 12 6 0.000000253 -0.000001211 0.000001308 13 6 -0.000000294 0.000000408 0.000000056 14 6 -0.000000129 0.000000942 -0.000002647 15 6 0.000000204 -0.000000993 -0.000001343 16 6 0.000000173 -0.000000663 -0.000000060 17 6 -0.000000177 0.000001864 0.000000905 18 6 0.000000075 -0.000001230 -0.000001667 19 6 0.000000280 -0.000000393 0.000000230 20 6 -0.000000489 0.000002243 0.000000619 21 6 0.000000349 -0.000001656 0.000003786 22 6 0.000000646 -0.000002576 -0.000001811 23 6 -0.000000226 0.000001106 0.000000329 24 6 0.000000296 -0.000000449 -0.000001363 25 6 -0.000000348 0.000000471 0.000005036 26 6 0.000000354 -0.000001302 -0.000001742 27 6 -0.000000235 0.000001111 -0.000001072 28 6 0.000000085 -0.000000687 -0.000001456 29 6 -0.000000326 0.000001777 -0.000000826 30 6 -0.000000115 0.000000932 -0.000001167 31 6 -0.000000304 0.000001589 -0.000000899 32 1 0.000000371 -0.000001221 -0.000001863 33 1 0.000000256 -0.000001349 0.000001392 34 1 0.000000440 -0.000002298 0.000000927 35 1 -0.000000317 0.000001920 -0.000002260 36 1 -0.000000183 0.000001500 -0.000002529 37 1 -0.000000041 0.000000669 -0.000003778 38 1 -0.000000345 0.000001511 0.000001747 39 1 -0.000000576 0.000002757 0.000000835 40 1 0.000000218 -0.000001301 -0.000000207 41 1 -0.000000733 0.000003377 0.000000891 42 1 0.000000509 -0.000002678 0.000003334 43 1 0.000000774 -0.000003587 -0.000002155 44 1 -0.000000371 0.000001153 0.000005819 45 1 0.000000544 -0.000002481 -0.000002140 46 1 -0.000000316 0.000001731 -0.000000762 47 1 0.000000321 -0.000001288 -0.000001801 48 1 -0.000000583 0.000002959 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005819 RMS 0.000001601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000051 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= 6.23D-11 DEPred=-1.95D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.33104932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47663 0.52337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63852 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.937269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702340 2.570470 2 9 0 -3.564997 -1.114171 1.737627 3 9 0 -6.999097 -1.095562 -1.435146 4 8 0 -0.862144 0.280408 -1.255498 5 7 0 -2.126947 2.034445 0.725076 6 7 0 1.548479 -1.023542 0.234884 7 7 0 -1.823590 2.734433 -0.388040 8 7 0 -3.505501 3.733556 0.729322 9 7 0 8.645252 0.941879 -1.674425 10 6 0 -1.552604 -0.212119 -0.136555 11 6 0 -0.885705 -1.564380 0.263643 12 6 0 -1.427510 0.802198 1.023170 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803192 -2.516049 -0.930988 15 6 0 0.477800 -1.384748 0.873810 16 6 0 -3.962325 -0.889770 0.466350 17 6 0 -3.505768 -0.248698 -1.770253 18 6 0 2.649115 -0.969162 1.059425 19 6 0 -5.297604 -1.112381 0.175625 20 6 0 -4.837412 -0.458852 -2.113369 21 6 0 -3.131511 2.640541 1.374635 22 6 0 2.401409 -1.305541 2.367209 23 6 0 -5.712468 -0.887613 -1.128195 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680136 3.741451 -0.342074 26 6 0 5.121813 -0.587513 1.254831 27 6 0 4.012591 -0.151039 -0.844324 28 6 0 6.331139 -0.200190 0.703336 29 6 0 5.217098 0.237931 -1.407366 30 6 0 6.385647 0.216272 -0.634572 31 6 0 7.631336 0.616218 -1.208081 32 1 0 -1.529125 -2.009810 1.028754 33 1 0 -0.369367 1.031722 1.173161 34 1 0 -1.842808 0.403440 1.948684 35 1 0 -0.146163 -2.103350 -1.697947 36 1 0 -1.793761 -2.677185 -1.363970 37 1 0 -0.405025 -3.482873 -0.612482 38 1 0 -1.058665 1.234924 -1.317603 39 1 0 -2.798055 0.078640 -2.523534 40 1 0 -5.985817 -1.448920 0.941730 41 1 0 -5.195622 -0.296157 -3.123574 42 1 0 -3.545603 2.261302 2.298606 43 1 0 3.084232 -1.338175 3.204186 44 1 0 -2.700293 4.504342 -1.108289 45 1 0 5.100817 -0.914035 2.289270 46 1 0 3.102720 -0.136450 -1.433691 47 1 0 7.236264 -0.220325 1.300810 48 1 0 5.259445 0.559880 -2.442482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063950 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119716 4.806280 7 N 5.921070 4.728923 6.523125 2.774725 1.349457 8 N 7.144560 4.951836 6.341176 4.780280 2.188015 9 N 9.346242 12.843661 15.778278 9.539582 11.090156 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661513 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387395 5.651920 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945898 3.797043 6.067253 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127380 5.861579 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631321 11.124445 5.184323 6.609310 25 C 7.062641 5.355856 6.576087 4.014754 2.087749 26 C 4.699993 8.716142 12.426204 6.546967 7.726565 27 C 4.971360 8.063122 11.067903 4.911034 6.703229 28 C 6.074220 9.991928 13.530336 7.470698 8.748330 29 C 6.288586 9.425729 12.288792 6.081287 7.855556 30 C 6.761532 10.315654 13.472683 7.274623 8.810144 31 C 8.186046 11.705952 14.731983 8.500248 10.048509 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267976 3.890441 7.435181 2.589534 2.072515 34 H 3.397284 2.305130 6.347017 3.353151 2.058671 35 H 4.379793 4.946723 6.931624 2.527982 5.188052 36 H 4.785274 3.898743 5.440784 3.102746 5.164744 37 H 3.825527 4.595562 7.061007 3.845090 5.932526 38 H 5.197545 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323010 3.850848 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446153 42 H 5.850914 3.421826 6.093936 4.874069 2.130738 43 H 2.446362 6.812725 11.102062 6.171101 6.684081 44 H 7.997373 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685661 12.661443 7.039103 7.961206 46 H 4.901271 7.447930 10.147247 3.990699 6.059907 47 H 6.773856 10.846982 14.522293 8.507036 9.648065 48 H 7.112381 9.906893 12.410764 6.241866 8.171080 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698817 12.696939 0.000000 10 C 3.226932 2.969654 4.486859 10.377525 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428665 1.545785 13 C 4.666532 3.410017 4.383517 11.818153 1.533410 14 C 3.019469 5.376203 7.008328 10.088759 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918547 2.574774 17 C 5.492392 3.693143 4.701726 12.209584 2.546597 18 C 1.376308 5.984719 7.752666 6.861463 4.433726 19 C 6.846916 5.213873 5.196279 14.214285 3.864318 20 C 6.827355 4.717728 5.237477 13.562336 3.841697 21 C 6.052011 2.196928 1.323246 12.283092 3.593648 22 C 2.313833 6.462461 7.935160 7.769895 4.806103 23 C 7.389033 5.365670 5.447594 14.484112 4.329446 24 C 2.452421 6.704195 8.605404 5.392099 5.544177 25 C 6.396813 1.322826 1.352472 11.742111 4.116343 26 C 3.741540 7.872291 9.663247 4.830549 6.828229 27 C 2.828038 6.526496 8.607448 4.831675 5.610354 28 C 4.875571 8.735143 10.594080 3.509015 7.928365 29 C 4.212727 7.539419 9.636834 3.509858 6.902635 30 C 5.068657 8.590313 10.586138 2.591064 7.965386 31 C 6.463134 9.723935 11.726059 1.162565 9.283268 32 H 3.327852 4.960025 6.081281 10.933325 2.142472 33 H 2.963546 2.729714 4.163201 9.454109 2.159293 34 H 4.058844 3.300632 3.916767 11.109286 2.193480 35 H 2.788124 5.285240 7.158649 9.303921 2.827150 36 H 4.057270 5.498994 6.957696 11.052917 2.764282 37 H 3.253079 6.381034 7.968076 10.129840 3.498754 38 H 3.782603 1.922947 4.052169 9.714896 1.932041 39 H 5.264602 3.544454 4.943679 11.507191 2.708017 40 H 7.579327 6.049204 5.749360 15.054181 4.727129 41 H 7.569097 5.295113 5.825797 13.971491 4.711786 42 H 6.403032 3.226026 2.152160 12.889639 4.002482 43 H 3.357720 7.319627 8.675944 7.741087 5.824844 44 H 7.100259 2.102367 2.149252 11.905169 4.950400 45 H 4.105069 8.272044 9.904658 5.631901 7.116553 46 H 2.446782 5.796886 7.957649 5.651584 4.833253 47 H 5.842281 9.678004 11.460597 3.491130 8.905632 48 H 4.842188 7.688875 9.846666 3.492782 7.233069 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429633 22 C 3.911152 4.572704 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568914 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699148 8.332878 6.603237 4.727326 27 C 5.217128 5.830171 7.057431 5.365869 4.119317 28 C 7.357797 7.829668 9.436959 7.676777 5.974430 29 C 6.579119 7.097656 8.327154 6.637412 5.504344 30 C 7.539898 8.008548 9.439468 7.696288 6.304057 31 C 8.914087 9.331439 10.738665 9.001619 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915535 6.385466 5.613511 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353311 6.867861 8.598606 6.913309 4.857713 46 H 4.563711 5.238341 6.214066 4.601234 3.711201 47 H 8.297504 8.728322 10.419850 8.653562 6.871320 48 H 7.042617 7.535571 8.578707 6.964303 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738761 4.286968 6.822386 4.495999 4.968149 22 C 6.654566 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792710 1.469597 9.263346 9.160904 25 C 4.872963 4.317714 7.249482 5.538848 5.043200 26 C 9.123301 9.148829 2.509596 10.488299 10.514157 27 C 8.115595 7.575791 2.480454 9.415106 8.945825 28 C 10.319258 10.143261 3.778282 11.676397 11.521166 29 C 9.436330 8.743963 3.759877 10.718590 10.103323 30 C 10.464983 9.967249 4.270427 11.786437 11.340181 31 C 11.810363 11.184775 5.698906 13.117171 12.547709 32 H 2.737014 3.852671 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623217 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168581 5.119715 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353743 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668798 4.780931 7.095491 4.354112 5.341679 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759224 4.866043 7.954521 6.319972 5.496432 45 H 9.244683 9.539167 2.743428 10.612917 10.879284 46 H 7.354761 6.618005 2.667357 8.608588 7.975689 47 H 11.249572 11.172443 4.654133 12.615849 12.549389 48 H 9.777721 8.828060 4.627650 11.004646 10.153455 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037199 8.844632 0.000000 24 C 7.818872 2.537353 9.797080 0.000000 25 C 2.088739 7.657313 5.589388 7.946444 0.000000 26 C 8.862958 3.025482 11.097319 1.402697 9.064239 27 C 7.984666 3.773954 9.757043 1.402233 7.758629 28 C 9.902633 4.408293 12.201456 2.424119 9.891031 29 C 9.122025 4.955586 10.990914 2.424830 8.704930 30 C 10.024484 5.215434 12.158396 2.801036 9.731437 31 C 11.251985 6.620270 13.428513 4.229534 10.809417 32 H 4.930825 4.211480 4.838606 5.685552 6.023371 33 H 3.202863 3.816510 6.126076 4.650510 3.870171 34 H 2.644789 4.594471 5.109625 6.045813 4.134127 35 H 6.391992 4.863344 5.725939 4.887793 6.513148 36 H 6.129253 5.779494 4.314443 6.389366 6.559636 37 H 6.991320 4.636314 5.930453 5.351455 7.578925 38 H 3.677036 5.657200 5.118488 5.617434 3.140621 39 H 4.676564 7.271159 3.372597 7.414518 4.264840 40 H 5.005813 8.508708 2.162030 9.979217 6.286146 41 H 5.754879 9.427749 2.144408 9.833103 5.510598 42 H 1.081211 6.934986 5.133609 8.207315 3.148502 43 H 7.603480 1.080668 9.816031 2.946978 8.462063 44 H 3.134424 8.477098 6.176308 8.510963 1.081432 45 H 9.013478 2.728764 11.340498 2.164408 9.441438 46 H 7.379974 4.038001 8.852407 2.146097 7.047778 47 H 10.755499 5.068601 13.191474 3.407417 10.804153 48 H 9.450273 5.897567 11.144750 3.408387 8.807443 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072445 7.516552 8.388427 33 H 5.725526 4.966963 6.828991 6.204661 7.040104 34 H 7.068901 6.511070 8.290276 7.818743 8.626454 35 H 6.226414 4.672839 7.165446 5.859232 7.012557 36 H 7.684400 6.353359 8.742039 7.592886 8.706711 37 H 6.512749 5.538069 7.608107 6.788556 7.732877 38 H 6.938083 5.278497 7.794418 6.355097 7.544665 39 H 8.800233 7.018362 9.686724 8.094065 9.376967 40 H 11.145380 10.239270 12.382389 11.570178 12.582159 41 H 11.211814 9.487214 12.145809 10.566710 11.856792 42 H 9.183099 8.533680 10.303100 9.726931 10.555349 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627910 8.173436 10.343180 8.998710 10.058144 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357882 3.258344 0.000000 34 H 9.988485 2.601624 1.779663 0.000000 35 H 8.253818 3.058795 4.256965 4.739253 0.000000 36 H 9.985151 2.498109 4.714013 4.523973 1.776346 37 H 9.041039 2.475312 4.855034 4.871368 1.774353 38 H 8.712686 4.031751 2.592359 3.460473 3.481579 39 H 10.525759 4.311676 4.524648 4.584619 3.532025 40 H 13.939632 4.492691 6.144238 4.648626 6.441873 41 H 13.001246 5.798416 6.596812 6.120344 5.549360 42 H 11.829079 4.890921 3.587056 2.544328 6.824867 43 H 6.630528 5.144576 4.654978 5.374498 5.920461 44 H 11.039475 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837087 5.912240 7.075710 6.696504 46 H 4.596278 5.570198 4.496187 6.015829 3.807068 47 H 2.674027 8.950325 7.709056 9.123506 8.187708 48 H 2.674470 8.045960 6.706641 8.351575 6.071880 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939456 6.139852 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345641 4.643437 43 H 6.815850 5.598357 6.650640 8.331593 9.348624 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999379 6.733008 7.454312 9.302724 11.181030 46 H 5.516858 4.917032 4.383067 6.004430 9.485079 47 H 9.730291 8.526090 8.819279 10.742558 13.283893 48 H 7.835144 7.195761 6.452871 8.072265 11.914029 41 42 43 44 45 41 H 0.000000 42 H 6.217974 0.000000 43 H 10.472934 7.598094 0.000000 44 H 5.773460 4.165658 9.284029 0.000000 45 H 11.648919 9.211049 2.254680 10.087593 0.000000 46 H 8.470165 7.992463 4.791074 7.437594 4.296215 47 H 13.195936 11.108678 4.702318 11.263277 2.453246 48 H 10.512141 10.144043 6.341847 8.983111 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499640512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1344 323. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3047 1658. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002937 -0.000002016 2 9 0.000000448 -0.000002133 -0.000000312 3 9 -0.000000254 0.000001396 0.000000448 4 8 -0.000000294 0.000001369 0.000000618 5 7 0.000000078 -0.000000927 0.000002935 6 7 0.000000067 -0.000000252 -0.000001447 7 7 -0.000000152 0.000000396 0.000003604 8 7 0.000000016 -0.000000998 0.000005213 9 7 -0.000000417 0.000002156 -0.000000790 10 6 -0.000000004 0.000000100 0.000000222 11 6 0.000000110 -0.000000355 -0.000001516 12 6 0.000000226 -0.000001279 0.000001346 13 6 -0.000000046 0.000000426 0.000000282 14 6 -0.000000119 0.000001028 -0.000002598 15 6 0.000000247 -0.000000996 -0.000001586 16 6 0.000000089 -0.000000687 -0.000000056 17 6 -0.000000413 0.000001891 0.000000584 18 6 0.000000265 -0.000001154 -0.000001615 19 6 0.000000055 -0.000000397 0.000000007 20 6 -0.000000479 0.000002228 0.000000686 21 6 0.000000207 -0.000001666 0.000003825 22 6 0.000000572 -0.000002652 -0.000001896 23 6 -0.000000239 0.000001071 0.000000399 24 6 0.000000142 -0.000000452 -0.000001453 25 6 -0.000000161 0.000000262 0.000004958 26 6 0.000000316 -0.000001285 -0.000001714 27 6 -0.000000182 0.000001065 -0.000001005 28 6 0.000000189 -0.000000592 -0.000001615 29 6 -0.000000272 0.000001743 -0.000000799 30 6 -0.000000138 0.000000916 -0.000001123 31 6 -0.000000341 0.000001595 -0.000000904 32 1 0.000000296 -0.000001253 -0.000001839 33 1 0.000000231 -0.000001375 0.000001361 34 1 0.000000434 -0.000002303 0.000000974 35 1 -0.000000324 0.000001905 -0.000002261 36 1 -0.000000220 0.000001476 -0.000002550 37 1 -0.000000025 0.000000661 -0.000003787 38 1 -0.000000338 0.000001448 0.000001757 39 1 -0.000000571 0.000002773 0.000000823 40 1 0.000000271 -0.000001293 -0.000000200 41 1 -0.000000695 0.000003378 0.000000943 42 1 0.000000456 -0.000002765 0.000003477 43 1 0.000000775 -0.000003587 -0.000002132 44 1 -0.000000398 0.000001163 0.000005854 45 1 0.000000548 -0.000002471 -0.000002096 46 1 -0.000000326 0.000001710 -0.000000763 47 1 0.000000298 -0.000001274 -0.000001793 48 1 -0.000000576 0.000002928 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005854 RMS 0.000001597 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 0.000000016 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 3.27D-11 DEPred=-1.94D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.87947819D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 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2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01068 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00000 -0.00000 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000030 0.000004 NO Predicted change in Energy=-5.152058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702324 2.570469 2 9 0 -3.565000 -1.114185 1.737620 3 9 0 -6.999091 -1.095565 -1.435163 4 8 0 -0.862144 0.280426 -1.255488 5 7 0 -2.126959 2.034443 0.725095 6 7 0 1.548483 -1.023538 0.234881 7 7 0 -1.823601 2.734442 -0.388014 8 7 0 -3.505525 3.733546 0.729345 9 7 0 8.645264 0.941839 -1.674440 10 6 0 -1.552605 -0.212112 -0.136550 11 6 0 -0.885702 -1.564374 0.263639 12 6 0 -1.427518 0.802198 1.023182 13 6 0 -3.028600 -0.454407 -0.474305 14 6 0 -0.803187 -2.516034 -0.930997 15 6 0 0.477803 -1.384741 0.873807 16 6 0 -3.962325 -0.889777 0.466343 17 6 0 -3.505765 -0.248685 -1.770254 18 6 0 2.649118 -0.969155 1.059424 19 6 0 -5.297603 -1.112390 0.175612 20 6 0 -4.837407 -0.458841 -2.113375 21 6 0 -3.131532 2.640528 1.374652 22 6 0 2.401410 -1.305527 2.367209 23 6 0 -5.712463 -0.887614 -1.128207 24 6 0 3.944256 -0.567406 0.492918 25 6 0 -2.680153 3.741454 -0.342046 26 6 0 5.121809 -0.587467 1.254841 27 6 0 4.012606 -0.151092 -0.844343 28 6 0 6.331137 -0.200155 0.703344 29 6 0 5.217114 0.237867 -1.407389 30 6 0 6.385655 0.216252 -0.634581 31 6 0 7.631346 0.616188 -1.208093 32 1 0 -1.529121 -2.009810 1.028748 33 1 0 -0.369377 1.031725 1.173177 34 1 0 -1.842817 0.403432 1.948693 35 1 0 -0.146160 -2.103328 -1.697954 36 1 0 -1.793755 -2.677173 -1.363979 37 1 0 -0.405015 -3.482859 -0.612497 38 1 0 -1.058667 1.234942 -1.317586 39 1 0 -2.798051 0.078661 -2.523531 40 1 0 -5.985816 -1.448938 0.941713 41 1 0 -5.195615 -0.296140 -3.123580 42 1 0 -3.545627 2.261279 2.298617 43 1 0 3.084232 -1.338162 3.204186 44 1 0 -2.700311 4.504351 -1.108255 45 1 0 5.100806 -0.913942 2.289295 46 1 0 3.102741 -0.136538 -1.433721 47 1 0 7.236255 -0.220254 1.300829 48 1 0 5.259469 0.559774 -2.442517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600759 4.267208 6.291881 0.000000 5 N 5.063938 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330492 8.709492 3.119718 4.806291 7 N 5.921056 4.728924 6.523126 2.774726 1.349457 8 N 7.144547 4.951833 6.341168 4.780278 2.188015 9 N 9.346243 12.843672 15.778280 9.539590 11.090191 10 C 3.853423 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090942 6.362330 2.389893 3.834729 12 C 3.661501 2.958339 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906181 14 C 3.915809 4.088314 6.376610 2.815841 5.020145 15 C 1.747397 4.142901 7.830639 3.016975 4.300898 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250050 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252699 9.966287 4.387394 5.651928 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649721 21 C 5.945887 3.797040 6.067246 4.199742 1.341055 22 C 1.710911 6.002586 10.142560 5.127373 5.861575 23 C 7.490147 3.588300 1.338983 4.990603 4.982869 24 C 3.976185 7.631329 11.124446 5.184324 6.609325 25 C 7.062628 5.355856 6.576084 4.014754 2.087749 26 C 4.699993 8.716143 12.426202 6.546959 7.726557 27 C 4.971361 8.063137 11.067907 4.911052 6.703280 28 C 6.074220 9.991932 13.530335 7.470694 8.748331 29 C 6.288587 9.425744 12.288795 6.081304 7.855609 30 C 6.761533 10.315664 13.472685 7.274629 8.810173 31 C 8.186047 11.705963 14.731984 8.500256 10.048541 32 H 2.768402 2.334405 6.068548 3.302691 4.099463 33 H 3.267961 3.890441 7.435181 2.589533 2.072515 34 H 3.397274 2.305131 6.347018 3.353151 2.058671 35 H 4.379799 4.946720 6.931617 2.527982 5.188052 36 H 4.785279 3.898737 5.440779 3.102751 5.164744 37 H 3.825537 4.595560 7.061005 3.845090 5.932526 38 H 5.197533 4.597215 6.382298 0.976513 2.439876 39 H 6.458066 4.490935 4.495786 2.323011 3.850846 40 H 6.934188 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446151 42 H 5.850904 3.421820 6.093926 4.874066 2.130738 43 H 2.446362 6.812728 11.102064 6.171094 6.684076 44 H 7.997359 6.357251 7.067209 4.608913 3.128953 45 H 4.430975 8.685657 12.661441 7.039088 7.961174 46 H 4.901272 7.447950 10.147253 3.990731 6.059984 47 H 6.773856 10.846982 14.522290 8.507027 9.648052 48 H 7.112382 9.906913 12.410770 6.241892 8.171152 6 7 8 9 10 6 N 0.000000 7 N 5.087373 0.000000 8 N 6.958257 2.252903 0.000000 9 N 7.607399 10.698852 12.696987 0.000000 10 C 3.226937 2.969655 4.486857 10.377535 0.000000 11 C 2.493709 4.447934 5.928601 10.043732 1.559976 12 C 3.579289 2.425268 3.605171 10.428691 1.545785 13 C 4.666534 3.410018 4.383512 11.818161 1.533410 14 C 3.019465 5.376205 7.008325 10.088747 2.549673 15 C 1.298094 4.884293 6.487267 8.866451 2.553124 16 C 5.517288 4.294069 4.653273 12.918555 2.574774 17 C 5.492393 3.693143 4.701719 12.209587 2.546597 18 C 1.376308 5.984723 7.752675 6.861463 4.433728 19 C 6.846919 5.213874 5.196273 14.214291 3.864318 20 C 6.827355 4.717728 5.237469 13.562337 3.841697 21 C 6.052024 2.196928 1.323246 12.283135 3.593646 22 C 2.313833 6.462454 7.935158 7.769896 4.806100 23 C 7.389034 5.365671 5.447586 14.484115 4.329446 24 C 2.452421 6.704209 8.605424 5.392099 5.544182 25 C 6.396824 1.322826 1.352472 11.742154 4.116342 26 C 3.741542 7.872278 9.663239 4.830549 6.828226 27 C 2.828036 6.526549 8.607508 4.831675 5.610371 28 C 4.875572 8.735140 10.594083 3.509015 7.928364 29 C 4.212725 7.539475 9.636900 3.509858 6.902653 30 C 5.068657 8.590341 10.586175 2.591064 7.965395 31 C 6.463134 9.723967 11.726103 1.162565 9.283278 32 H 3.327852 4.960025 6.081278 10.933323 2.142473 33 H 2.963560 2.729712 4.163202 9.454139 2.159293 34 H 4.058855 3.300632 3.916767 11.109311 2.193480 35 H 2.788120 5.285241 7.158646 9.303910 2.827149 36 H 4.057266 5.498997 6.957692 11.052906 2.764283 37 H 3.253069 6.381035 7.968074 10.129818 3.498754 38 H 3.782607 1.922948 4.052168 9.714913 1.932041 39 H 5.264602 3.544454 4.943673 11.507193 2.708018 40 H 7.579329 6.049205 5.749355 15.054188 4.727129 41 H 7.569097 5.295113 5.825788 13.971489 4.711786 42 H 6.403045 3.226026 2.152160 12.889682 4.002479 43 H 3.357720 7.319619 8.675941 7.741090 5.824841 44 H 7.100269 2.102367 2.149252 11.905214 4.950400 45 H 4.105073 8.272007 9.904621 5.631900 7.116542 46 H 2.446778 5.796971 7.957737 5.651584 4.833282 47 H 5.842283 9.677986 11.460583 3.491130 8.905627 48 H 4.842185 7.688955 9.846759 3.492782 7.233094 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818040 4.486173 17 C 3.568261 3.636860 1.396242 3.626176 4.914315 18 C 3.671853 4.444993 5.903708 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836794 5.823827 20 C 4.742191 4.801620 2.440974 4.680277 6.167010 21 C 4.894824 2.531137 3.606641 6.109611 5.429634 22 C 3.911152 4.572701 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176064 6.524921 24 C 4.937105 5.568927 7.040526 5.325683 3.581817 25 C 5.633712 3.474503 4.212381 6.559423 6.142382 26 C 6.166605 6.699143 8.332876 6.603244 4.727327 27 C 5.217126 5.830211 7.057443 5.365847 4.119316 28 C 7.357798 7.829670 9.436958 7.676780 5.974431 29 C 6.579117 7.097696 8.327166 6.637390 5.504343 30 C 7.539898 8.008569 9.439474 7.696278 6.304057 31 C 8.914087 9.331463 10.738671 9.001607 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107715 33 H 2.798853 1.093089 3.463272 4.147570 2.578108 34 H 2.761835 1.089980 2.830704 4.230452 3.120611 35 H 2.164542 4.181931 3.539028 1.090978 2.742199 36 H 2.170719 4.235409 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758319 3.870535 2.129939 3.639793 4.941120 40 H 5.146288 5.084519 3.426270 5.612966 6.464295 41 H 5.626457 5.709688 3.426319 5.387836 7.025086 42 H 5.084482 2.870895 3.915529 6.385461 5.613513 43 H 4.945540 5.449202 7.188813 5.796477 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979282 45 H 6.353315 6.867837 8.598598 6.913328 4.857717 46 H 4.563707 5.238401 6.214086 4.601196 3.711199 47 H 8.297506 8.728314 10.419846 8.653571 6.871321 48 H 7.042614 7.535624 8.578724 6.964272 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638465 6.812395 0.000000 19 C 1.384575 2.782637 7.997000 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738756 4.286961 6.822396 4.495993 4.968142 22 C 6.654567 7.289048 1.372883 8.007196 8.555289 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913195 7.792711 1.469597 9.263350 9.160904 25 C 4.872962 4.317710 7.249488 5.538846 5.043196 26 C 9.123300 9.148825 2.509597 10.488299 10.514153 27 C 8.115607 7.575799 2.480454 9.415115 8.945830 28 C 10.319259 10.143258 3.778283 11.676398 11.521163 29 C 9.436343 8.743971 3.759877 10.718599 10.103327 30 C 10.464990 9.967252 4.270428 11.786442 11.340181 31 C 11.810371 11.184778 5.698907 13.117177 12.547710 32 H 2.737015 3.852673 4.305994 3.966693 4.819045 33 H 4.135343 4.487780 3.623226 5.466240 5.743388 34 H 2.891723 4.125678 4.780404 4.168582 5.119715 35 H 4.551923 3.838212 4.086938 5.570419 4.988458 36 H 3.353738 2.998932 5.341284 4.134711 3.840106 37 H 4.532375 4.627627 4.294386 5.493419 5.571662 38 H 4.015976 2.897299 4.925026 5.070324 4.216759 39 H 3.351530 1.084177 6.603569 3.866747 2.148513 40 H 2.152476 3.866010 8.649054 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668790 4.780923 7.095503 4.354103 5.341669 43 H 7.573031 8.328269 2.219346 8.915065 9.581337 44 H 5.759224 4.866041 7.954526 6.319970 5.496429 45 H 9.244678 9.539159 2.743430 10.612914 10.879278 46 H 7.354779 6.618019 2.667357 8.608601 7.975698 47 H 11.249570 11.172437 4.654134 12.615848 12.549384 48 H 9.777737 8.828072 4.627650 11.004658 10.153463 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037192 8.844632 0.000000 24 C 7.818892 2.537353 9.797082 0.000000 25 C 2.088739 7.657308 5.589385 7.946461 0.000000 26 C 8.862953 3.025482 11.097318 1.402697 9.064227 27 C 7.984722 3.773955 9.757049 1.402233 7.758688 28 C 9.902637 4.408293 12.201454 2.424119 9.891030 29 C 9.122084 4.955587 10.990920 2.424830 8.704993 30 C 10.024519 5.215435 12.158399 2.801036 9.731470 31 C 11.252024 6.620272 13.428516 4.229535 10.809456 32 H 4.930822 4.211480 4.838608 5.685552 6.023370 33 H 3.202864 3.816506 6.126076 4.650527 3.870171 34 H 2.644789 4.594470 5.109626 6.045826 4.134127 35 H 6.391989 4.863347 5.725933 4.887789 6.513147 36 H 6.129249 5.779496 4.314439 6.389362 6.559636 37 H 6.991318 4.636317 5.930452 5.351445 7.578924 38 H 3.677035 5.657192 5.118489 5.617439 3.140621 39 H 4.676558 7.271155 3.372597 7.414518 4.264836 40 H 5.005808 8.508711 2.162030 9.979221 6.286144 41 H 5.754872 9.427747 2.144408 9.833101 5.510594 42 H 1.081211 6.934988 5.133599 8.207335 3.148502 43 H 7.603478 1.080668 9.816031 2.946979 8.462056 44 H 3.134424 8.477092 6.176306 8.510978 1.081432 45 H 9.013446 2.728763 11.340494 2.164408 9.441398 46 H 7.380055 4.038003 8.852417 2.146097 7.047868 47 H 10.755488 5.068601 13.191471 3.407417 10.804135 48 H 9.450355 5.897568 11.144758 3.408387 8.807535 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725519 4.967012 6.828994 6.204709 7.040131 34 H 7.068898 6.511107 8.290279 7.818780 8.626476 35 H 6.226422 4.672816 7.165451 5.859210 7.012548 36 H 7.684407 6.353340 8.742042 7.592867 8.706703 37 H 6.512759 5.538032 7.608109 6.788519 7.732859 38 H 6.938072 5.278528 7.794413 6.355128 7.544678 39 H 8.800228 7.018369 9.686720 8.094072 9.376968 40 H 11.145381 10.239279 12.382391 11.570188 12.582165 41 H 11.211810 9.487217 12.145805 10.566712 11.856790 42 H 9.183096 8.533734 10.303107 9.726989 10.555385 43 H 2.918083 4.319908 4.253430 5.319745 5.296389 44 H 9.627896 8.173497 10.343177 8.998777 10.058178 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357911 3.258343 0.000000 34 H 9.988509 2.601622 1.779663 0.000000 35 H 8.253807 3.058795 4.256968 4.739253 0.000000 36 H 9.985141 2.498108 4.714015 4.523972 1.776346 37 H 9.041018 2.475313 4.855036 4.871368 1.774353 38 H 8.712702 4.031751 2.592358 3.460473 3.481580 39 H 10.525761 4.311679 4.524648 4.584619 3.532022 40 H 13.939638 4.492692 6.144238 4.648627 6.441867 41 H 13.001244 5.798419 6.596811 6.120344 5.549354 42 H 11.829119 4.890917 3.587058 2.544328 6.824863 43 H 6.630531 5.144577 4.654973 5.374497 5.920464 44 H 11.039516 6.955053 4.764170 5.186305 7.108647 45 H 4.580027 6.837092 5.912211 7.075689 6.696525 46 H 4.596277 5.570192 4.496260 6.015881 3.807025 47 H 2.674027 8.950327 7.709046 9.123500 8.187718 48 H 2.674470 8.045955 6.706704 8.351624 6.071846 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980848 4.814775 0.000000 39 H 3.154013 4.697137 2.411793 0.000000 40 H 4.939449 6.139849 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393119 7.164716 4.507245 5.345634 4.643429 43 H 6.815852 5.598361 6.650631 8.331589 9.348627 44 H 7.243033 8.325244 3.664403 4.647504 7.102012 45 H 7.999397 6.733037 7.454287 9.302714 11.181028 46 H 5.516825 4.916973 4.383122 6.004444 9.485091 47 H 9.730300 8.526102 8.819265 10.742550 13.283893 48 H 7.835115 7.195709 6.452919 8.072277 11.914041 41 42 43 44 45 41 H 0.000000 42 H 6.217964 0.000000 43 H 10.472932 7.598095 0.000000 44 H 5.773456 4.165658 9.284021 0.000000 45 H 11.648913 9.211021 2.254675 10.087550 0.000000 46 H 8.470171 7.992538 4.791078 7.437687 4.296215 47 H 13.195929 11.108671 4.702317 11.263256 2.453245 48 H 10.512146 10.144120 6.341852 8.983209 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758346 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496449706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1637 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2838 2643. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002985 -0.000002114 2 9 0.000000375 -0.000002101 -0.000000508 3 9 -0.000000430 0.000001364 0.000000414 4 8 -0.000000276 0.000001370 0.000000586 5 7 -0.000000050 -0.000000946 0.000003055 6 7 0.000000212 -0.000000209 -0.000001450 7 7 -0.000000116 0.000000250 0.000003635 8 7 0.000000087 -0.000001011 0.000005139 9 7 -0.000000294 0.000002220 -0.000000846 10 6 -0.000000112 0.000000030 0.000000223 11 6 0.000000070 -0.000000329 -0.000001456 12 6 0.000000199 -0.000001149 0.000001329 13 6 -0.000000305 0.000000391 0.000000121 14 6 -0.000000133 0.000000967 -0.000002617 15 6 0.000000188 -0.000001027 -0.000001440 16 6 0.000000294 -0.000000661 0.000000027 17 6 -0.000000222 0.000001861 0.000000855 18 6 0.000000201 -0.000001199 -0.000001622 19 6 0.000000237 -0.000000403 0.000000230 20 6 -0.000000422 0.000002261 0.000000594 21 6 0.000000399 -0.000001729 0.000003748 22 6 0.000000638 -0.000002594 -0.000001931 23 6 -0.000000223 0.000001107 0.000000309 24 6 0.000000203 -0.000000465 -0.000001388 25 6 -0.000000332 0.000000422 0.000005044 26 6 0.000000374 -0.000001296 -0.000001764 27 6 -0.000000190 0.000001111 -0.000001044 28 6 0.000000125 -0.000000629 -0.000001644 29 6 -0.000000213 0.000001777 -0.000000747 30 6 0.000000015 0.000000962 -0.000001175 31 6 -0.000000689 0.000001465 -0.000000741 32 1 0.000000341 -0.000001228 -0.000001866 33 1 0.000000244 -0.000001370 0.000001376 34 1 0.000000443 -0.000002307 0.000000945 35 1 -0.000000309 0.000001920 -0.000002273 36 1 -0.000000200 0.000001489 -0.000002541 37 1 -0.000000032 0.000000662 -0.000003782 38 1 -0.000000331 0.000001462 0.000001739 39 1 -0.000000595 0.000002754 0.000000829 40 1 0.000000212 -0.000001302 -0.000000195 41 1 -0.000000728 0.000003372 0.000000914 42 1 0.000000458 -0.000002731 0.000003455 43 1 0.000000774 -0.000003584 -0.000002142 44 1 -0.000000381 0.000001138 0.000005851 45 1 0.000000542 -0.000002494 -0.000002126 46 1 -0.000000326 0.000001736 -0.000000757 47 1 0.000000276 -0.000001300 -0.000001807 48 1 -0.000000602 0.000002957 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000053 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= -8.19D-12 DEPred=-5.15D-12 R= 1.59D+00 Trust test= 1.59D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.75038989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24867 0.75133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63852 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 -0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 -0.00000 0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 -0.00000 0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 -0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 -0.00000 0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 -0.00000 0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 0.00000 -0.00000 1.89554 A25 1.94567 0.00000 -0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 -0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 0.00000 2.04273 A41 2.15804 0.00000 -0.00000 0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 -0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 -0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 0.00000 2.09471 A54 1.92711 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 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.081776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702337 2.570469 2 9 0 -3.564998 -1.114174 1.737626 3 9 0 -6.999096 -1.095562 -1.435149 4 8 0 -0.862144 0.280412 -1.255496 5 7 0 -2.126949 2.034444 0.725080 6 7 0 1.548480 -1.023541 0.234883 7 7 0 -1.823592 2.734435 -0.388034 8 7 0 -3.505506 3.733554 0.729328 9 7 0 8.645254 0.941869 -1.674428 10 6 0 -1.552605 -0.212117 -0.136554 11 6 0 -0.885704 -1.564379 0.263641 12 6 0 -1.427511 0.802198 1.023173 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803191 -2.516045 -0.930991 15 6 0 0.477801 -1.384747 0.873809 16 6 0 -3.962325 -0.889772 0.466349 17 6 0 -3.505767 -0.248695 -1.770253 18 6 0 2.649115 -0.969160 1.059425 19 6 0 -5.297604 -1.112383 0.175623 20 6 0 -4.837412 -0.458849 -2.113370 21 6 0 -3.131515 2.640538 1.374639 22 6 0 2.401409 -1.305538 2.367209 23 6 0 -5.712467 -0.887613 -1.128198 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680140 3.741452 -0.342068 26 6 0 5.121811 -0.587501 1.254834 27 6 0 4.012595 -0.151052 -0.844329 28 6 0 6.331138 -0.200181 0.703339 29 6 0 5.217102 0.237916 -1.407372 30 6 0 6.385649 0.216267 -0.634573 31 6 0 7.631338 0.616211 -1.208083 32 1 0 -1.529124 -2.009810 1.028752 33 1 0 -0.369369 1.031722 1.173164 34 1 0 -1.842810 0.403438 1.948686 35 1 0 -0.146162 -2.103345 -1.697949 36 1 0 -1.793759 -2.677182 -1.363972 37 1 0 -0.405023 -3.482870 -0.612486 38 1 0 -1.058665 1.234928 -1.317599 39 1 0 -2.798055 0.078645 -2.523533 40 1 0 -5.985817 -1.448924 0.941726 41 1 0 -5.195621 -0.296153 -3.123575 42 1 0 -3.545608 2.261297 2.298608 43 1 0 3.084232 -1.338173 3.204186 44 1 0 -2.700297 4.504345 -1.108281 45 1 0 5.100814 -0.914011 2.289276 46 1 0 3.102725 -0.136472 -1.433699 47 1 0 7.236261 -0.220307 1.300815 48 1 0 5.259451 0.559855 -2.442491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063948 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119717 4.806282 7 N 5.921067 4.728923 6.523126 2.774725 1.349457 8 N 7.144557 4.951835 6.341174 4.780280 2.188015 9 N 9.346242 12.843663 15.778279 9.539584 11.090164 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661511 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966286 4.387395 5.651922 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649722 21 C 5.945896 3.797042 6.067251 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127379 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124445 5.184323 6.609313 25 C 7.062638 5.355856 6.576087 4.014754 2.087749 26 C 4.699993 8.716142 12.426204 6.546965 7.726562 27 C 4.971360 8.063126 11.067904 4.911039 6.703241 28 C 6.074220 9.991929 13.530336 7.470697 8.748329 29 C 6.288586 9.425732 12.288793 6.081292 7.855568 30 C 6.761532 10.315656 13.472684 7.274625 8.810150 31 C 8.186046 11.705954 14.731983 8.500250 10.048516 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267973 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347017 3.353151 2.058671 35 H 4.379794 4.946723 6.931623 2.527982 5.188052 36 H 4.785275 3.898742 5.440783 3.102747 5.164744 37 H 3.825529 4.595561 7.061007 3.845090 5.932526 38 H 5.197542 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850912 3.421824 6.093934 4.874068 2.130738 43 H 2.446362 6.812726 11.102063 6.171099 6.684080 44 H 7.997370 6.357251 7.067211 4.608913 3.128953 45 H 4.430974 8.685659 12.661443 7.039100 7.961197 46 H 4.901271 7.447934 10.147249 3.990707 6.059926 47 H 6.773856 10.846981 14.522292 8.507034 9.648061 48 H 7.112381 9.906898 12.410766 6.241872 8.171097 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958247 2.252903 0.000000 9 N 7.607399 10.698825 12.696950 0.000000 10 C 3.226933 2.969654 4.486858 10.377527 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428671 1.545785 13 C 4.666532 3.410018 4.383516 11.818155 1.533410 14 C 3.019468 5.376204 7.008328 10.088756 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653276 12.918548 2.574774 17 C 5.492393 3.693143 4.701724 12.209585 2.546597 18 C 1.376308 5.984719 7.752668 6.861463 4.433727 19 C 6.846917 5.213873 5.196278 14.214286 3.864318 20 C 6.827355 4.717728 5.237475 13.562336 3.841697 21 C 6.052014 2.196928 1.323246 12.283102 3.593648 22 C 2.313833 6.462460 7.935160 7.769895 4.806103 23 C 7.389033 5.365671 5.447592 14.484113 4.329446 24 C 2.452421 6.704198 8.605409 5.392099 5.544178 25 C 6.396815 1.322826 1.352472 11.742120 4.116343 26 C 3.741541 7.872287 9.663244 4.830548 6.828228 27 C 2.828038 6.526509 8.607462 4.831674 5.610358 28 C 4.875571 8.735141 10.594080 3.509015 7.928364 29 C 4.212726 7.539432 9.636849 3.509857 6.902640 30 C 5.068657 8.590319 10.586146 2.591064 7.965388 31 C 6.463134 9.723942 11.726068 1.162565 9.283270 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963549 2.729713 4.163201 9.454115 2.159293 34 H 4.058846 3.300632 3.916767 11.109291 2.193480 35 H 2.788123 5.285240 7.158649 9.303918 2.827150 36 H 4.057269 5.498995 6.957695 11.052915 2.764282 37 H 3.253077 6.381034 7.968076 10.129835 3.498754 38 H 3.782604 1.922947 4.052168 9.714899 1.932041 39 H 5.264602 3.544454 4.943678 11.507192 2.708017 40 H 7.579328 6.049204 5.749359 15.054182 4.727129 41 H 7.569097 5.295114 5.825795 13.971491 4.711786 42 H 6.403035 3.226026 2.152159 12.889648 4.002481 43 H 3.357720 7.319625 8.675943 7.741088 5.824843 44 H 7.100261 2.102367 2.149252 11.905179 4.950400 45 H 4.105070 8.272034 9.904648 5.631900 7.116550 46 H 2.446781 5.796906 7.957670 5.651584 4.833260 47 H 5.842282 9.677999 11.460593 3.491130 8.905631 48 H 4.842187 7.688894 9.846688 3.492782 7.233075 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572704 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568917 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699146 8.332878 6.603239 4.727326 27 C 5.217128 5.830180 7.057434 5.365864 4.119316 28 C 7.357798 7.829668 9.436959 7.676778 5.974430 29 C 6.579118 7.097665 8.327157 6.637407 5.504343 30 C 7.539898 8.008552 9.439470 7.696286 6.304057 31 C 8.914087 9.331444 10.738666 9.001616 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353312 6.867854 8.598604 6.913314 4.857714 46 H 4.563710 5.238355 6.214071 4.601225 3.711201 47 H 8.297505 8.728319 10.419849 8.653564 6.871320 48 H 7.042616 7.535583 8.578711 6.964296 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286966 6.822388 4.495998 4.968147 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792710 1.469597 9.263347 9.160904 25 C 4.872963 4.317713 7.249483 5.538847 5.043200 26 C 9.123300 9.148828 2.509596 10.488299 10.514156 27 C 8.115598 7.575793 2.480454 9.415108 8.945827 28 C 10.319258 10.143260 3.778283 11.676397 11.521166 29 C 9.436333 8.743965 3.759877 10.718592 10.103324 30 C 10.464985 9.967250 4.270427 11.786438 11.340181 31 C 11.810365 11.184776 5.698906 13.117172 12.547709 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623219 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168581 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353742 2.998931 5.341285 4.134716 3.840107 37 H 4.532377 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668796 4.780929 7.095493 4.354110 5.341676 43 H 7.573030 8.328271 2.219346 8.915063 9.581339 44 H 5.759224 4.866043 7.954521 6.319971 5.496431 45 H 9.244682 9.539165 2.743429 10.612916 10.879283 46 H 7.354766 6.618009 2.667358 8.608592 7.975692 47 H 11.249571 11.172442 4.654134 12.615849 12.549388 48 H 9.777725 8.828063 4.627650 11.004649 10.153458 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818876 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589387 7.946448 0.000000 26 C 8.862956 3.025482 11.097319 1.402697 9.064235 27 C 7.984679 3.773954 9.757045 1.402233 7.758643 28 C 9.902633 4.408293 12.201455 2.424119 9.891030 29 C 9.122038 4.955586 10.990916 2.424830 8.704944 30 C 10.024492 5.215434 12.158397 2.801036 9.731444 31 C 11.251993 6.620271 13.428514 4.229534 10.809425 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816509 6.126076 4.650513 3.870171 34 H 2.644789 4.594470 5.109625 6.045815 4.134127 35 H 6.391991 4.863345 5.725938 4.887792 6.513148 36 H 6.129252 5.779495 4.314443 6.389365 6.559635 37 H 6.991320 4.636315 5.930453 5.351454 7.578925 38 H 3.677035 5.657199 5.118488 5.617435 3.140621 39 H 4.676563 7.271159 3.372597 7.414519 4.264839 40 H 5.005812 8.508709 2.162030 9.979218 6.286146 41 H 5.754877 9.427748 2.144408 9.833103 5.510597 42 H 1.081211 6.934986 5.133606 8.207319 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462061 44 H 3.134424 8.477097 6.176308 8.510966 1.081432 45 H 9.013469 2.728764 11.340497 2.164408 9.441427 46 H 7.379993 4.038001 8.852410 2.146097 7.047799 47 H 10.755495 5.068601 13.191473 3.407417 10.804147 48 H 9.450292 5.897567 11.144752 3.408387 8.807464 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072446 7.516551 8.388427 33 H 5.725523 4.966975 6.828991 6.204672 7.040110 34 H 7.068899 6.511079 8.290276 7.818751 8.626459 35 H 6.226416 4.672834 7.165447 5.859227 7.012555 36 H 7.684402 6.353354 8.742040 7.592882 8.706709 37 H 6.512753 5.538060 7.608108 6.788548 7.732873 38 H 6.938080 5.278504 7.794416 6.355104 7.544667 39 H 8.800232 7.018364 9.686723 8.094067 9.376967 40 H 11.145380 10.239272 12.382390 11.570181 12.582160 41 H 11.211813 9.487215 12.145808 10.566711 11.856792 42 H 9.183097 8.533692 10.303100 9.726944 10.555357 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627906 8.173451 10.343178 8.998726 10.058151 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357888 3.258344 0.000000 34 H 9.988490 2.601623 1.779663 0.000000 35 H 8.253815 3.058795 4.256966 4.739253 0.000000 36 H 9.985149 2.498109 4.714013 4.523973 1.776346 37 H 9.041034 2.475312 4.855035 4.871368 1.774353 38 H 8.712690 4.031751 2.592359 3.460473 3.481579 39 H 10.525760 4.311677 4.524648 4.584619 3.532025 40 H 13.939633 4.492691 6.144238 4.648626 6.441872 41 H 13.001246 5.798417 6.596812 6.120344 5.549359 42 H 11.829087 4.890920 3.587056 2.544328 6.824866 43 H 6.630529 5.144576 4.654977 5.374498 5.920461 44 H 11.039484 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837088 5.912232 7.075704 6.696509 46 H 4.596277 5.570196 4.496204 6.015841 3.807058 47 H 2.674027 8.950325 7.709052 9.123504 8.187710 48 H 2.674470 8.045959 6.706655 8.351586 6.071872 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154009 4.697136 2.411793 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507246 5.345639 4.643435 43 H 6.815850 5.598358 6.650638 8.331593 9.348624 44 H 7.243032 8.325244 3.664403 4.647506 7.102012 45 H 7.999383 6.733016 7.454306 9.302721 11.181029 46 H 5.516850 4.917019 4.383080 6.004433 9.485082 47 H 9.730293 8.526094 8.819275 10.742556 13.283893 48 H 7.835137 7.195749 6.452883 8.072269 11.914032 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598094 0.000000 44 H 5.773459 4.165658 9.284027 0.000000 45 H 11.648918 9.211041 2.254679 10.087582 0.000000 46 H 8.470167 7.992481 4.791075 7.437616 4.296215 47 H 13.195934 11.108675 4.702318 11.263270 2.453246 48 H 10.512143 10.144061 6.341848 8.983134 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498936467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2150 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000002933 -0.000002026 2 9 0.000000460 -0.000002138 -0.000000287 3 9 -0.000000222 0.000001399 0.000000455 4 8 -0.000000296 0.000001371 0.000000617 5 7 0.000000070 -0.000000903 0.000002925 6 7 0.000000054 -0.000000246 -0.000001447 7 7 -0.000000149 0.000000417 0.000003555 8 7 0.000000033 -0.000001022 0.000005225 9 7 -0.000000439 0.000002158 -0.000000777 10 6 0.000000028 0.000000086 0.000000199 11 6 0.000000115 -0.000000360 -0.000001494 12 6 0.000000233 -0.000001284 0.000001336 13 6 -0.000000013 0.000000438 0.000000301 14 6 -0.000000123 0.000001016 -0.000002586 15 6 0.000000271 -0.000000998 -0.000001582 16 6 0.000000022 -0.000000700 -0.000000054 17 6 -0.000000443 0.000001892 0.000000539 18 6 0.000000237 -0.000001159 -0.000001613 19 6 0.000000055 -0.000000388 -0.000000024 20 6 -0.000000510 0.000002214 0.000000716 21 6 0.000000166 -0.000001643 0.000003856 22 6 0.000000561 -0.000002662 -0.000001888 23 6 -0.000000225 0.000001077 0.000000397 24 6 0.000000139 -0.000000453 -0.000001463 25 6 -0.000000144 0.000000236 0.000004964 26 6 0.000000348 -0.000001293 -0.000001698 27 6 -0.000000180 0.000001086 -0.000001038 28 6 0.000000181 -0.000000606 -0.000001608 29 6 -0.000000293 0.000001745 -0.000000790 30 6 -0.000000163 0.000000907 -0.000001118 31 6 -0.000000272 0.000001610 -0.000000937 32 1 0.000000294 -0.000001251 -0.000001844 33 1 0.000000236 -0.000001373 0.000001360 34 1 0.000000422 -0.000002314 0.000000993 35 1 -0.000000316 0.000001912 -0.000002270 36 1 -0.000000227 0.000001475 -0.000002554 37 1 -0.000000027 0.000000666 -0.000003788 38 1 -0.000000346 0.000001456 0.000001759 39 1 -0.000000561 0.000002775 0.000000823 40 1 0.000000279 -0.000001290 -0.000000202 41 1 -0.000000687 0.000003378 0.000000949 42 1 0.000000458 -0.000002765 0.000003475 43 1 0.000000781 -0.000003584 -0.000002128 44 1 -0.000000397 0.000001159 0.000005858 45 1 0.000000543 -0.000002469 -0.000002092 46 1 -0.000000328 0.000001704 -0.000000757 47 1 0.000000299 -0.000001270 -0.000001788 48 1 -0.000000578 0.000002925 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000001597 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 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.18D-11 DEPred=-2.08D-11 R=-5.68D-01 Trust test=-5.68D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.32730463D-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: 0.78310 0.21690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 -0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 -0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.205988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702338 2.570468 2 9 0 -3.564998 -1.114175 1.737625 3 9 0 -6.999096 -1.095561 -1.435150 4 8 0 -0.862144 0.280414 -1.255495 5 7 0 -2.126950 2.034444 0.725082 6 7 0 1.548480 -1.023541 0.234883 7 7 0 -1.823593 2.734436 -0.388031 8 7 0 -3.505507 3.733553 0.729331 9 7 0 8.645255 0.941867 -1.674429 10 6 0 -1.552605 -0.212117 -0.136554 11 6 0 -0.885704 -1.564379 0.263641 12 6 0 -1.427512 0.802197 1.023174 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803191 -2.516044 -0.930992 15 6 0 0.477801 -1.384747 0.873808 16 6 0 -3.962325 -0.889772 0.466348 17 6 0 -3.505767 -0.248693 -1.770254 18 6 0 2.649116 -0.969160 1.059424 19 6 0 -5.297604 -1.112383 0.175621 20 6 0 -4.837411 -0.458847 -2.113371 21 6 0 -3.131516 2.640537 1.374641 22 6 0 2.401409 -1.305539 2.367208 23 6 0 -5.712467 -0.887612 -1.128199 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680141 3.741452 -0.342064 26 6 0 5.121810 -0.587493 1.254836 27 6 0 4.012596 -0.151060 -0.844331 28 6 0 6.331137 -0.200173 0.703340 29 6 0 5.217104 0.237907 -1.407375 30 6 0 6.385649 0.216266 -0.634574 31 6 0 7.631338 0.616209 -1.208084 32 1 0 -1.529124 -2.009810 1.028751 33 1 0 -0.369369 1.031722 1.173165 34 1 0 -1.842810 0.403437 1.948686 35 1 0 -0.146162 -2.103343 -1.697950 36 1 0 -1.793759 -2.677181 -1.363974 37 1 0 -0.405023 -3.482869 -0.612488 38 1 0 -1.058666 1.234930 -1.317598 39 1 0 -2.798055 0.078647 -2.523533 40 1 0 -5.985817 -1.448925 0.941725 41 1 0 -5.195621 -0.296150 -3.123576 42 1 0 -3.545609 2.261295 2.298611 43 1 0 3.084232 -1.338174 3.204186 44 1 0 -2.700298 4.504346 -1.108277 45 1 0 5.100812 -0.913996 2.289280 46 1 0 3.102728 -0.136486 -1.433703 47 1 0 7.236259 -0.220293 1.300819 48 1 0 5.259454 0.559839 -2.442496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063947 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119717 4.806282 7 N 5.921066 4.728923 6.523125 2.774725 1.349457 8 N 7.144556 4.951835 6.341174 4.780280 2.188015 9 N 9.346242 12.843664 15.778279 9.539584 11.090166 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661510 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088316 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966286 4.387395 5.651922 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649722 21 C 5.945895 3.797042 6.067251 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127378 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124446 5.184323 6.609314 25 C 7.062638 5.355856 6.576086 4.014754 2.087749 26 C 4.699993 8.716141 12.426203 6.546964 7.726559 27 C 4.971360 8.063127 11.067905 4.911041 6.703247 28 C 6.074220 9.991928 13.530335 7.470696 8.748327 29 C 6.288586 9.425734 12.288794 6.081294 7.855574 30 C 6.761532 10.315657 13.472684 7.274625 8.810152 31 C 8.186046 11.705955 14.731983 8.500250 10.048518 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267972 3.890441 7.435181 2.589533 2.072515 34 H 3.397281 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946723 6.931623 2.527982 5.188052 36 H 4.785276 3.898742 5.440783 3.102747 5.164744 37 H 3.825529 4.595561 7.061006 3.845090 5.932526 38 H 5.197542 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446152 42 H 5.850911 3.421824 6.093934 4.874068 2.130738 43 H 2.446362 6.812726 11.102063 6.171099 6.684080 44 H 7.997369 6.357251 7.067211 4.608913 3.128953 45 H 4.430975 8.685658 12.661442 7.039097 7.961190 46 H 4.901271 7.447937 10.147250 3.990711 6.059936 47 H 6.773856 10.846980 14.522292 8.507032 9.648057 48 H 7.112382 9.906900 12.410767 6.241875 8.171106 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958248 2.252903 0.000000 9 N 7.607399 10.698827 12.696953 0.000000 10 C 3.226934 2.969654 4.486858 10.377528 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579280 2.425268 3.605171 10.428672 1.545785 13 C 4.666532 3.410018 4.383516 11.818155 1.533410 14 C 3.019468 5.376204 7.008328 10.088755 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653276 12.918549 2.574774 17 C 5.492393 3.693143 4.701724 12.209585 2.546597 18 C 1.376308 5.984720 7.752668 6.861463 4.433726 19 C 6.846917 5.213873 5.196278 14.214287 3.864318 20 C 6.827355 4.717728 5.237475 13.562336 3.841697 21 C 6.052014 2.196928 1.323246 12.283104 3.593648 22 C 2.313833 6.462459 7.935159 7.769895 4.806103 23 C 7.389033 5.365670 5.447592 14.484113 4.329446 24 C 2.452421 6.704199 8.605409 5.392099 5.544178 25 C 6.396816 1.322826 1.352472 11.742123 4.116343 26 C 3.741541 7.872283 9.663240 4.830548 6.828227 27 C 2.828038 6.526515 8.607469 4.831674 5.610360 28 C 4.875571 8.735139 10.594076 3.509015 7.928364 29 C 4.212726 7.539438 9.636856 3.509857 6.902642 30 C 5.068657 8.590321 10.586148 2.591064 7.965388 31 C 6.463134 9.723944 11.726071 1.162565 9.283270 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963549 2.729713 4.163201 9.454117 2.159293 34 H 4.058846 3.300632 3.916767 11.109292 2.193480 35 H 2.788123 5.285240 7.158649 9.303917 2.827150 36 H 4.057269 5.498995 6.957695 11.052914 2.764282 37 H 3.253077 6.381034 7.968076 10.129834 3.498754 38 H 3.782604 1.922947 4.052169 9.714901 1.932041 39 H 5.264602 3.544454 4.943678 11.507192 2.708017 40 H 7.579328 6.049204 5.749359 15.054183 4.727129 41 H 7.569097 5.295113 5.825795 13.971491 4.711786 42 H 6.403035 3.226026 2.152159 12.889651 4.002481 43 H 3.357720 7.319625 8.675943 7.741088 5.824843 44 H 7.100262 2.102367 2.149252 11.905182 4.950400 45 H 4.105071 8.272027 9.904639 5.631900 7.116548 46 H 2.446780 5.796918 7.957682 5.651584 4.833264 47 H 5.842282 9.677993 11.460587 3.491130 8.905629 48 H 4.842187 7.688904 9.846699 3.492782 7.233078 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568917 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166604 6.699144 8.332877 6.603241 4.727327 27 C 5.217128 5.830185 7.057436 5.365861 4.119316 28 C 7.357798 7.829666 9.436958 7.676779 5.974430 29 C 6.579118 7.097669 8.327158 6.637404 5.504343 30 C 7.539898 8.008553 9.439470 7.696285 6.304057 31 C 8.914087 9.331445 10.738666 9.001615 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353313 6.867849 8.598602 6.913318 4.857715 46 H 4.563710 5.238363 6.214074 4.601219 3.711200 47 H 8.297505 8.728316 10.419847 8.653566 6.871321 48 H 7.042616 7.535589 8.578713 6.964292 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286966 6.822388 4.495997 4.968147 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792710 1.469597 9.263347 9.160904 25 C 4.872962 4.317713 7.249483 5.538847 5.043199 26 C 9.123300 9.148828 2.509597 10.488299 10.514155 27 C 8.115599 7.575794 2.480455 9.415109 8.945828 28 C 10.319257 10.143259 3.778283 11.676396 11.521165 29 C 9.436335 8.743966 3.759877 10.718593 10.103325 30 C 10.464985 9.967250 4.270427 11.786438 11.340181 31 C 11.810365 11.184776 5.698906 13.117173 12.547709 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623219 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168581 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353742 2.998931 5.341285 4.134716 3.840107 37 H 4.532377 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668796 4.780929 7.095494 4.354110 5.341676 43 H 7.573030 8.328271 2.219346 8.915063 9.581339 44 H 5.759224 4.866043 7.954522 6.319971 5.496431 45 H 9.244680 9.539164 2.743429 10.612915 10.879282 46 H 7.354768 6.618011 2.667357 8.608593 7.975693 47 H 11.249570 11.172440 4.654134 12.615848 12.549387 48 H 9.777727 8.828065 4.627650 11.004650 10.153459 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818877 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589387 7.946449 0.000000 26 C 8.862952 3.025482 11.097319 1.402697 9.064231 27 C 7.984685 3.773954 9.757046 1.402233 7.758650 28 C 9.902630 4.408293 12.201455 2.424119 9.891027 29 C 9.122045 4.955586 10.990917 2.424830 8.704952 30 C 10.024493 5.215434 12.158397 2.801036 9.731446 31 C 11.251996 6.620271 13.428514 4.229534 10.809428 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202863 3.816509 6.126076 4.650514 3.870171 34 H 2.644789 4.594470 5.109626 6.045816 4.134127 35 H 6.391991 4.863345 5.725938 4.887792 6.513149 36 H 6.129252 5.779495 4.314443 6.389365 6.559635 37 H 6.991320 4.636315 5.930453 5.351453 7.578925 38 H 3.677036 5.657198 5.118488 5.617436 3.140621 39 H 4.676563 7.271158 3.372597 7.414519 4.264839 40 H 5.005812 8.508709 2.162030 9.979218 6.286145 41 H 5.754877 9.427748 2.144408 9.833103 5.510597 42 H 1.081211 6.934986 5.133606 8.207320 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462061 44 H 3.134424 8.477097 6.176307 8.510967 1.081432 45 H 9.013461 2.728764 11.340496 2.164408 9.441419 46 H 7.380004 4.038002 8.852411 2.146097 7.047812 47 H 10.755490 5.068601 13.191472 3.407417 10.804141 48 H 9.450302 5.897567 11.144753 3.408387 8.807476 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137920 8.072446 7.516551 8.388427 33 H 5.725520 4.966980 6.828989 6.204677 7.040111 34 H 7.068897 6.511083 8.290274 7.818755 8.626460 35 H 6.226418 4.672831 7.165449 5.859224 7.012554 36 H 7.684404 6.353352 8.742042 7.592879 8.706709 37 H 6.512756 5.538056 7.608111 6.788544 7.732873 38 H 6.938078 5.278508 7.794415 6.355108 7.544668 39 H 8.800231 7.018365 9.686723 8.094068 9.376967 40 H 11.145380 10.239274 12.382389 11.570182 12.582160 41 H 11.211813 9.487216 12.145808 10.566712 11.856792 42 H 9.183093 8.533698 10.303098 9.726950 10.555359 43 H 2.918084 4.319906 4.253430 5.319743 5.296387 44 H 9.627902 8.173458 10.343175 8.998734 10.058154 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357890 3.258344 0.000000 34 H 9.988491 2.601623 1.779663 0.000000 35 H 8.253814 3.058795 4.256966 4.739253 0.000000 36 H 9.985148 2.498109 4.714013 4.523973 1.776346 37 H 9.041033 2.475312 4.855035 4.871368 1.774353 38 H 8.712691 4.031751 2.592358 3.460473 3.481580 39 H 10.525760 4.311677 4.524648 4.584619 3.532025 40 H 13.939633 4.492692 6.144238 4.648626 6.441872 41 H 13.001246 5.798417 6.596812 6.120344 5.549359 42 H 11.829089 4.890920 3.587056 2.544328 6.824866 43 H 6.630529 5.144576 4.654977 5.374498 5.920461 44 H 11.039487 6.955053 4.764171 5.186305 7.108648 45 H 4.580027 6.837089 5.912226 7.075699 6.696513 46 H 4.596277 5.570196 4.496213 6.015848 3.807051 47 H 2.674027 8.950326 7.709048 9.123501 8.187713 48 H 2.674469 8.045958 6.706663 8.351592 6.071867 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154009 4.697136 2.411793 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345639 4.643435 43 H 6.815850 5.598358 6.650638 8.331593 9.348624 44 H 7.243032 8.325244 3.664403 4.647506 7.102012 45 H 7.999387 6.733022 7.454302 9.302720 11.181028 46 H 5.516845 4.917010 4.383088 6.004436 9.485083 47 H 9.730295 8.526098 8.819272 10.742555 13.283892 48 H 7.835133 7.195743 6.452889 8.072271 11.914033 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598094 0.000000 44 H 5.773459 4.165658 9.284027 0.000000 45 H 11.648917 9.211034 2.254678 10.087573 0.000000 46 H 8.470168 7.992490 4.791076 7.437630 4.296215 47 H 13.195933 11.108669 4.702318 11.263264 2.453246 48 H 10.512144 10.144070 6.341849 8.983146 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498651080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 362 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2357 2250. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002925 -0.000002055 2 9 0.000000501 -0.000002148 -0.000000193 3 9 -0.000000110 0.000001418 0.000000484 4 8 -0.000000295 0.000001340 0.000000610 5 7 0.000000137 -0.000000930 0.000002874 6 7 -0.000000040 -0.000000258 -0.000001472 7 7 -0.000000174 0.000000530 0.000003456 8 7 0.000000039 -0.000001024 0.000005234 9 7 -0.000000463 0.000002156 -0.000000766 10 6 0.000000151 0.000000104 0.000000186 11 6 0.000000160 -0.000000370 -0.000001489 12 6 0.000000256 -0.000001349 0.000001343 13 6 0.000000137 0.000000474 0.000000365 14 6 -0.000000112 0.000001022 -0.000002581 15 6 0.000000304 -0.000000978 -0.000001585 16 6 -0.000000177 -0.000000752 -0.000000018 17 6 -0.000000585 0.000001905 0.000000333 18 6 0.000000197 -0.000001175 -0.000001601 19 6 -0.000000009 -0.000000367 -0.000000146 20 6 -0.000000588 0.000002175 0.000000805 21 6 0.000000029 -0.000001546 0.000003924 22 6 0.000000536 -0.000002685 -0.000001814 23 6 -0.000000206 0.000001080 0.000000397 24 6 0.000000121 -0.000000444 -0.000001505 25 6 -0.000000076 0.000000131 0.000004977 26 6 0.000000457 -0.000001312 -0.000001643 27 6 -0.000000143 0.000001142 -0.000001138 28 6 0.000000230 -0.000000571 -0.000001761 29 6 -0.000000176 0.000001768 -0.000000701 30 6 -0.000000176 0.000000915 -0.000001139 31 6 -0.000000371 0.000001573 -0.000000887 32 1 0.000000269 -0.000001252 -0.000001838 33 1 0.000000237 -0.000001369 0.000001357 34 1 0.000000402 -0.000002323 0.000001017 35 1 -0.000000320 0.000001913 -0.000002269 36 1 -0.000000246 0.000001473 -0.000002560 37 1 -0.000000032 0.000000672 -0.000003788 38 1 -0.000000364 0.000001471 0.000001777 39 1 -0.000000525 0.000002778 0.000000828 40 1 0.000000310 -0.000001280 -0.000000202 41 1 -0.000000659 0.000003378 0.000000968 42 1 0.000000460 -0.000002780 0.000003493 43 1 0.000000797 -0.000003582 -0.000002120 44 1 -0.000000403 0.000001154 0.000005865 45 1 0.000000532 -0.000002506 -0.000002077 46 1 -0.000000352 0.000001720 -0.000000740 47 1 0.000000278 -0.000001302 -0.000001788 48 1 -0.000000601 0.000002938 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005865 RMS 0.000001600 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 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= -2.68D-11 DEPred=-1.21D-12 R= 2.22D+01 Trust test= 2.22D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.86114283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63852 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 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0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00001 0.00001 -3.13137 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00001 -0.00001 3.13329 D112 -0.00523 -0.00000 0.00000 -0.00001 -0.00001 -0.00524 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.241448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749609 -1.702350 2.570478 2 9 0 -3.564999 -1.114150 1.737637 3 9 0 -6.999100 -1.095561 -1.435134 4 8 0 -0.862142 0.280385 -1.255506 5 7 0 -2.126935 2.034447 0.725052 6 7 0 1.548475 -1.023545 0.234892 7 7 0 -1.823576 2.734423 -0.388071 8 7 0 -3.505481 3.733566 0.729284 9 7 0 8.645235 0.941923 -1.674415 10 6 0 -1.552602 -0.212127 -0.136556 11 6 0 -0.885708 -1.564387 0.263655 12 6 0 -1.427503 0.802201 1.023158 13 6 0 -3.028600 -0.454417 -0.474302 14 6 0 -0.803199 -2.516068 -0.930967 15 6 0 0.477798 -1.384754 0.873820 16 6 0 -3.962326 -0.889762 0.466358 17 6 0 -3.505767 -0.248716 -1.770253 18 6 0 2.649113 -0.969168 1.059430 19 6 0 -5.297606 -1.112370 0.175635 20 6 0 -4.837413 -0.458868 -2.113366 21 6 0 -3.131494 2.640556 1.374607 22 6 0 2.401411 -1.305549 2.367214 23 6 0 -5.712469 -0.887615 -1.128187 24 6 0 3.944248 -0.567406 0.492925 25 6 0 -2.680117 3.741446 -0.342114 26 6 0 5.121824 -0.587593 1.254808 27 6 0 4.012568 -0.150949 -0.844294 28 6 0 6.331147 -0.200259 0.703315 29 6 0 5.217072 0.238033 -1.407334 30 6 0 6.385636 0.216294 -0.634565 31 6 0 7.631321 0.616253 -1.208072 32 1 0 -1.529130 -2.009807 1.028770 33 1 0 -0.369359 1.031721 1.173146 34 1 0 -1.842802 0.403453 1.948676 35 1 0 -0.146167 -2.103380 -1.697928 36 1 0 -1.793768 -2.677203 -1.363948 37 1 0 -0.405038 -3.482891 -0.612450 38 1 0 -1.058659 1.234902 -1.317619 39 1 0 -2.798053 0.078610 -2.523538 40 1 0 -5.985821 -1.448898 0.941744 41 1 0 -5.195622 -0.296183 -3.123573 42 1 0 -3.545587 2.261329 2.298583 43 1 0 3.084236 -1.338178 3.204190 44 1 0 -2.700272 4.504329 -1.108336 45 1 0 5.100842 -0.914193 2.289223 46 1 0 3.102685 -0.136301 -1.433641 47 1 0 7.236285 -0.220457 1.300768 48 1 0 5.259404 0.560052 -2.442428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433446 0.000000 3 F 8.743890 4.675454 0.000000 4 O 4.600774 4.267209 6.291880 0.000000 5 N 5.063966 3.606525 6.180724 2.932413 0.000000 6 N 2.560063 5.330485 8.709489 3.119710 4.806268 7 N 5.921085 4.728922 6.523125 2.774725 1.349458 8 N 7.144576 4.951836 6.341179 4.780281 2.188015 9 N 9.346240 12.843650 15.778270 9.539566 11.090117 10 C 3.853436 2.894130 5.668430 1.404048 2.473727 11 C 2.831029 3.090945 6.362330 2.389893 3.834728 12 C 3.661528 2.958339 6.378667 2.405043 1.447931 13 C 5.010277 2.369735 4.135110 2.417386 2.906183 14 C 3.915796 4.088320 6.376614 2.815839 5.020146 15 C 1.747397 4.142900 7.830639 3.016978 4.300896 16 C 5.223978 1.350693 3.588874 3.734328 3.462165 17 C 6.250058 3.613555 3.610100 2.744753 3.652474 18 C 2.535534 6.252693 9.966285 4.387393 5.651915 19 C 6.530862 2.332763 2.343062 4.864286 4.500830 20 C 7.395908 4.108365 2.353352 4.133425 4.649724 21 C 5.945914 3.797043 6.067255 4.199745 1.341055 22 C 1.710911 6.002587 10.142562 5.127384 5.861586 23 C 7.490151 3.588300 1.338983 4.990602 4.982871 24 C 3.976184 7.631319 11.124442 5.184316 6.609295 25 C 7.062656 5.355856 6.576088 4.014755 2.087749 26 C 4.699993 8.716150 12.426207 6.546977 7.726593 27 C 4.971359 8.063104 11.067891 4.911002 6.703156 28 C 6.074219 9.991933 13.530337 7.470703 8.748345 29 C 6.288585 9.425710 12.288779 6.081257 7.855483 30 C 6.761530 10.315647 13.472677 7.274610 8.810114 31 C 8.186044 11.705942 14.731975 8.500234 10.048473 32 H 2.768400 2.334407 6.068545 3.302691 4.099464 33 H 3.267992 3.890441 7.435181 2.589535 2.072515 34 H 3.397299 2.305129 6.347017 3.353151 2.058671 35 H 4.379786 4.946726 6.931627 2.527982 5.188053 36 H 4.785270 3.898747 5.440785 3.102744 5.164743 37 H 3.825515 4.595563 7.061006 3.845090 5.932527 38 H 5.197555 4.597214 6.382296 0.976513 2.439876 39 H 6.458074 4.490935 4.495786 2.323009 3.850849 40 H 6.934192 2.570191 2.607898 5.836987 5.203042 41 H 8.351365 5.192241 2.596606 4.754068 5.446154 42 H 5.850930 3.421827 6.093940 4.874070 2.130738 43 H 2.446364 6.812730 11.102065 6.171104 6.684087 44 H 7.997388 6.357251 7.067212 4.608913 3.128953 45 H 4.430973 8.685680 12.661450 7.039126 7.961273 46 H 4.901269 7.447900 10.147228 3.990640 6.059788 47 H 6.773856 10.846993 14.522298 8.507049 9.648105 48 H 7.112380 9.906866 12.410746 6.241821 8.170972 6 7 8 9 10 6 N 0.000000 7 N 5.087351 0.000000 8 N 6.958233 2.252903 0.000000 9 N 7.607399 10.698773 12.696886 0.000000 10 C 3.226926 2.969654 4.486860 10.377510 0.000000 11 C 2.493709 4.447934 5.928603 10.043733 1.559975 12 C 3.579268 2.425268 3.605171 10.428637 1.545785 13 C 4.666528 3.410018 4.383519 11.818141 1.533410 14 C 3.019473 5.376203 7.008330 10.088772 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517282 4.294068 4.653279 12.918536 2.574775 17 C 5.492389 3.693144 4.701730 12.209572 2.546597 18 C 1.376308 5.984713 7.752659 6.861462 4.433723 19 C 6.846914 5.213872 5.196281 14.214275 3.864319 20 C 6.827352 4.717728 5.237481 13.562326 3.841697 21 C 6.052000 2.196929 1.323246 12.283047 3.593650 22 C 2.313833 6.462468 7.935167 7.769892 4.806107 23 C 7.389030 5.365670 5.447597 14.484103 4.329447 24 C 2.452421 6.704179 8.605386 5.392098 5.544170 25 C 6.396801 1.322826 1.352472 11.742059 4.116343 26 C 3.741538 7.872320 9.663280 4.830548 6.828238 27 C 2.828042 6.526415 8.607361 4.831674 5.610326 28 C 4.875569 8.735159 10.594097 3.509015 7.928369 29 C 4.212729 7.539336 9.636743 3.509857 6.902609 30 C 5.068657 8.590279 10.586098 2.591064 7.965374 31 C 6.463134 9.723895 11.726012 1.162565 9.283254 32 H 3.327853 4.960025 6.081281 10.933326 2.142472 33 H 2.963533 2.729714 4.163200 9.454077 2.159293 34 H 4.058835 3.300633 3.916767 11.109260 2.193479 35 H 2.788126 5.285240 7.158651 9.303932 2.827150 36 H 4.057272 5.498993 6.957697 11.052929 2.764281 37 H 3.253088 6.381034 7.968077 10.129866 3.498753 38 H 3.782594 1.922946 4.052169 9.714870 1.932041 39 H 5.264598 3.544455 4.943684 11.507178 2.708017 40 H 7.579326 6.049203 5.749362 15.054172 4.727130 41 H 7.569094 5.295114 5.825802 13.971481 4.711786 42 H 6.403022 3.226026 2.152159 12.889596 4.002484 43 H 3.357721 7.319634 8.675950 7.741083 5.824847 44 H 7.100247 2.102367 2.149253 11.905113 4.950401 45 H 4.105063 8.272114 9.904739 5.631901 7.116574 46 H 2.446789 5.796751 7.957510 5.651583 4.833206 47 H 5.842279 9.678046 11.460646 3.491130 8.905644 48 H 4.842192 7.688751 9.846530 3.492781 7.233031 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156230 3.098079 1.395066 3.818045 4.486173 17 C 3.568261 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444981 5.903704 4.274697 2.218506 19 C 4.435867 4.400179 2.450247 4.836800 5.823826 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894826 2.531137 3.606648 6.109615 5.429632 22 C 3.911152 4.572710 6.187379 4.755300 2.436552 23 C 5.068813 5.083768 2.796136 5.176069 6.524921 24 C 4.937105 5.568902 7.040518 5.325692 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142381 26 C 6.166599 6.699169 8.332885 6.603221 4.727324 27 C 5.217132 5.830115 7.057410 5.365903 4.119319 28 C 7.357795 7.829679 9.436962 7.676767 5.974428 29 C 6.579122 7.097602 8.327133 6.637444 5.504345 30 C 7.539898 8.008525 9.439459 7.696298 6.304056 31 C 8.914087 9.331412 10.738654 9.001631 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463273 4.147567 2.578105 34 H 2.761834 1.089980 2.830703 4.230452 3.120607 35 H 2.164542 4.181929 3.539034 1.090978 2.742197 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718562 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758317 3.870535 2.129938 3.639791 4.941121 40 H 5.146289 5.084519 3.426270 5.612973 6.464294 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084485 2.870896 3.915538 6.385468 5.613510 43 H 4.945541 5.449211 7.188818 5.796473 3.496614 44 H 6.481074 4.457462 5.009887 7.274361 6.979282 45 H 6.353303 6.867912 8.598622 6.913272 4.857708 46 H 4.563718 5.238249 6.214032 4.601294 3.711205 47 H 8.297500 8.728351 10.419859 8.653541 6.871318 48 H 7.042623 7.535493 8.578677 6.964352 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638461 6.812394 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147092 2.424535 0.000000 21 C 3.738762 4.286971 6.822380 4.496001 4.968153 22 C 6.654569 7.289053 1.372883 8.007197 8.555293 23 C 2.367611 2.385366 8.643401 1.386571 1.385685 24 C 7.913187 7.792705 1.469597 9.263343 9.160900 25 C 4.872963 4.317716 7.249476 5.538848 5.043203 26 C 9.123308 9.148834 2.509596 10.488305 10.514160 27 C 8.115577 7.575772 2.480455 9.415091 8.945810 28 C 10.319262 10.143263 3.778282 11.676399 11.521168 29 C 9.436313 8.743944 3.759877 10.718575 10.103307 30 C 10.464976 9.967240 4.270427 11.786430 11.340173 31 C 11.810354 11.184765 5.698906 13.117163 12.547700 32 H 2.737015 3.852670 4.305993 3.966692 4.819042 33 H 4.135343 4.487781 3.623211 5.466240 5.743390 34 H 2.891722 4.125678 4.780392 4.168581 5.119715 35 H 4.551931 3.838219 4.086936 5.570428 4.988466 36 H 3.353746 2.998929 5.341286 4.134720 3.840106 37 H 4.532378 4.627626 4.294395 5.493422 5.571662 38 H 4.015975 2.897299 4.925023 5.070322 4.216758 39 H 3.351530 1.084177 6.603568 3.866747 2.148514 40 H 2.152476 3.866009 8.649050 1.083426 3.410674 41 H 3.842000 2.165488 8.915733 3.400197 1.084112 42 H 3.668800 4.780935 7.095485 4.354115 5.341683 43 H 7.573034 8.328275 2.219346 8.915067 9.581342 44 H 5.759225 4.866046 7.954514 6.319971 5.496434 45 H 9.244698 9.539179 2.743426 10.612929 10.879293 46 H 7.354732 6.617975 2.667358 8.608564 7.975665 47 H 11.249582 11.172450 4.654133 12.615857 12.549395 48 H 9.777695 8.828033 4.627651 11.004623 10.153433 21 22 23 24 25 21 C 0.000000 22 C 6.868046 0.000000 23 C 5.037202 8.844634 0.000000 24 C 7.818856 2.537353 9.797077 0.000000 25 C 2.088739 7.657320 5.589389 7.946427 0.000000 26 C 8.862988 3.025484 11.097323 1.402697 9.064272 27 C 7.984589 3.773951 9.757029 1.402233 7.758541 28 C 9.902649 4.408293 12.201457 2.424119 9.891049 29 C 9.121945 4.955583 10.990900 2.424829 8.704837 30 C 10.024450 5.215432 12.158389 2.801035 9.731398 31 C 11.251944 6.620268 13.428505 4.229533 10.809370 32 H 4.930826 4.211480 4.838606 5.685553 6.023371 33 H 3.202862 3.816517 6.126076 4.650496 3.870171 34 H 2.644789 4.594476 5.109625 6.045802 4.134127 35 H 6.391994 4.863340 5.725942 4.887795 6.513150 36 H 6.129254 5.779492 4.314445 6.389369 6.559635 37 H 6.991321 4.636311 5.930453 5.351466 7.578926 38 H 3.677036 5.657205 5.118487 5.617424 3.140621 39 H 4.676568 7.271161 3.372597 7.414513 4.264843 40 H 5.005815 8.508712 2.162030 9.979214 6.286146 41 H 5.754884 9.427751 2.144408 9.833099 5.510601 42 H 1.081211 6.934992 5.133613 8.207299 3.148501 43 H 7.603486 1.080668 9.816034 2.946977 8.462069 44 H 3.134424 8.477105 6.176309 8.510944 1.081432 45 H 9.013552 2.728767 11.340507 2.164407 9.441516 46 H 7.379850 4.037998 8.852385 2.146098 7.047634 47 H 10.755542 5.068602 13.191480 3.407417 10.804201 48 H 9.450156 5.897563 11.144729 3.408386 8.807303 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717029 2.451641 2.451807 1.428499 32 H 6.805069 6.137926 8.072443 7.516557 8.388428 33 H 5.725551 4.966896 6.829004 6.204598 7.040078 34 H 7.068921 6.511022 8.290286 7.818695 8.626434 35 H 6.226394 4.672874 7.165433 5.859265 7.012566 36 H 7.684384 6.353388 8.742029 7.592915 8.706720 37 H 6.512726 5.538125 7.608094 6.788611 7.732898 38 H 6.938100 5.278443 7.794427 6.355045 7.544644 39 H 8.800237 7.018342 9.686725 8.094045 9.376957 40 H 11.145386 10.239257 12.382393 11.570165 12.582152 41 H 11.211817 9.487201 12.145810 10.566696 11.856784 42 H 9.183127 8.533608 10.303114 9.726857 10.555317 43 H 2.918087 4.319900 4.253430 5.319736 5.296382 44 H 9.627944 8.173344 10.343199 8.998612 10.058102 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147429 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357853 3.258344 0.000000 34 H 9.988461 2.601623 1.779664 0.000000 35 H 8.253828 3.058795 4.256964 4.739252 0.000000 36 H 9.985161 2.498110 4.714012 4.523973 1.776346 37 H 9.041063 2.475312 4.855034 4.871367 1.774353 38 H 8.712662 4.031751 2.592360 3.460473 3.481580 39 H 10.525748 4.311675 4.524649 4.584618 3.532027 40 H 13.939624 4.492693 6.144238 4.648626 6.441877 41 H 13.001237 5.798416 6.596813 6.120344 5.549362 42 H 11.829040 4.890922 3.587055 2.544329 6.824869 43 H 6.630524 5.144578 4.654984 5.374505 5.920456 44 H 11.039425 6.955053 4.764171 5.186305 7.108649 45 H 4.580028 6.837078 5.912302 7.075759 6.696465 46 H 4.596277 5.570207 4.496077 6.015750 3.807136 47 H 2.674026 8.950321 7.709089 9.123534 8.187684 48 H 2.674469 8.045967 6.706551 8.351507 6.071931 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814775 0.000000 39 H 3.154004 4.697134 2.411792 0.000000 40 H 4.939459 6.139853 6.048506 4.950083 0.000000 41 H 4.509784 6.277782 4.766566 2.499770 4.298833 42 H 6.393129 7.164721 4.507247 5.345644 4.643440 43 H 6.815849 5.598354 6.650645 8.331595 9.348628 44 H 7.243031 8.325245 3.664403 4.647510 7.102012 45 H 7.999344 6.732951 7.454352 9.302734 11.181042 46 H 5.516910 4.917127 4.382972 6.004396 9.485057 47 H 9.730270 8.526059 8.819303 10.742564 13.283901 48 H 7.835188 7.195840 6.452793 8.072236 11.914008 41 42 43 44 45 41 H 0.000000 42 H 6.217979 0.000000 43 H 10.472936 7.598100 0.000000 44 H 5.773463 4.165658 9.284035 0.000000 45 H 11.648926 9.211121 2.254690 10.087674 0.000000 46 H 8.470144 7.992349 4.791068 7.437444 4.296215 47 H 13.195940 11.108719 4.702321 11.263328 2.453248 48 H 10.512121 10.143934 6.341840 8.982960 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758338 0.0625086 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1503935945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2490 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002867 -0.000001832 2 9 0.000000356 -0.000002082 -0.000000619 3 9 -0.000000614 0.000001345 0.000000339 4 8 -0.000000297 0.000001544 0.000000699 5 7 0.000000169 -0.000001000 0.000003038 6 7 0.000000198 -0.000000203 -0.000001313 7 7 -0.000000272 0.000000146 0.000003971 8 7 0.000000087 -0.000000903 0.000005091 9 7 -0.000000225 0.000002213 -0.000000854 10 6 -0.000000398 0.000000066 0.000000188 11 6 0.000000055 -0.000000343 -0.000001542 12 6 0.000000135 -0.000001184 0.000001355 13 6 -0.000000448 0.000000310 0.000000350 14 6 -0.000000176 0.000001073 -0.000002554 15 6 0.000000157 -0.000001111 -0.000001750 16 6 0.000000786 -0.000000513 -0.000000189 17 6 -0.000000106 0.000001849 0.000001035 18 6 0.000000628 -0.000001036 -0.000001535 19 6 0.000000138 -0.000000454 0.000000276 20 6 -0.000000161 0.000002363 0.000000422 21 6 0.000000457 -0.000001839 0.000003568 22 6 0.000000571 -0.000002678 -0.000002253 23 6 -0.000000311 0.000001033 0.000000470 24 6 0.000000070 -0.000000498 -0.000001360 25 6 -0.000000357 0.000000531 0.000004884 26 6 0.000000029 -0.000001268 -0.000001888 27 6 -0.000000247 0.000000927 -0.000000662 28 6 0.000000106 -0.000000647 -0.000001440 29 6 -0.000000455 0.000001744 -0.000000966 30 6 -0.000000004 0.000000906 -0.000001016 31 6 -0.000000412 0.000001584 -0.000000930 32 1 0.000000305 -0.000001253 -0.000001869 33 1 0.000000238 -0.000001381 0.000001357 34 1 0.000000487 -0.000002272 0.000000929 35 1 -0.000000313 0.000001894 -0.000002279 36 1 -0.000000184 0.000001464 -0.000002541 37 1 0.000000010 0.000000634 -0.000003797 38 1 -0.000000278 0.000001354 0.000001696 39 1 -0.000000684 0.000002748 0.000000815 40 1 0.000000205 -0.000001314 -0.000000159 41 1 -0.000000755 0.000003379 0.000000903 42 1 0.000000465 -0.000002789 0.000003499 43 1 0.000000725 -0.000003585 -0.000002151 44 1 -0.000000400 0.000001163 0.000005874 45 1 0.000000584 -0.000002435 -0.000002163 46 1 -0.000000298 0.000001707 -0.000000793 47 1 0.000000314 -0.000001253 -0.000001810 48 1 -0.000000545 0.000002932 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000001603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000091 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -6.37D-12 DEPred=-2.24D-11 R= 2.84D-01 Trust test= 2.84D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-7.44375051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42730 0.57270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 0.00000 -0.00000 2.53423 R10 2.45304 0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63852 -0.00000 -0.00000 0.00000 -0.00000 2.63851 R26 2.06165 0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 -0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 -0.00000 0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 -0.00000 0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 -0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 -0.00000 0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 -0.00000 0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 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0.00000 2.10987 A73 2.07317 0.00000 -0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 -0.00000 -0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 -0.00000 -0.00000 0.00000 0.00000 2.09278 A78 2.09051 -0.00000 -0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 -0.00000 0.00000 2.10025 A80 2.09243 0.00000 -0.00000 0.00000 0.00000 2.09243 A81 2.09255 -0.00000 -0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 -0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 -0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 0.00000 0.00001 -0.00000 0.00001 3.13422 D5 -2.80787 0.00000 -0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72786 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.960204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702334 2.570474 2 9 0 -3.564999 -1.114167 1.737629 3 9 0 -6.999095 -1.095565 -1.435148 4 8 0 -0.862143 0.280406 -1.255497 5 7 0 -2.126948 2.034446 0.725073 6 7 0 1.548479 -1.023542 0.234887 7 7 0 -1.823590 2.734433 -0.388044 8 7 0 -3.505505 3.733556 0.729313 9 7 0 8.645250 0.941879 -1.674427 10 6 0 -1.552604 -0.212119 -0.136554 11 6 0 -0.885705 -1.564380 0.263647 12 6 0 -1.427510 0.802200 1.023170 13 6 0 -3.028600 -0.454412 -0.474303 14 6 0 -0.803192 -2.516051 -0.930981 15 6 0 0.477801 -1.384746 0.873814 16 6 0 -3.962325 -0.889769 0.466351 17 6 0 -3.505766 -0.248702 -1.770254 18 6 0 2.649115 -0.969160 1.059427 19 6 0 -5.297604 -1.112380 0.175625 20 6 0 -4.837410 -0.458857 -2.113370 21 6 0 -3.131514 2.640542 1.374628 22 6 0 2.401410 -1.305536 2.367212 23 6 0 -5.712466 -0.887616 -1.128197 24 6 0 3.944252 -0.567406 0.492922 25 6 0 -2.680137 3.741449 -0.342081 26 6 0 5.121818 -0.587536 1.254823 27 6 0 4.012586 -0.151015 -0.844317 28 6 0 6.331144 -0.200214 0.703328 29 6 0 5.217093 0.237955 -1.407359 30 6 0 6.385646 0.216272 -0.634572 31 6 0 7.631334 0.616219 -1.208082 32 1 0 -1.529125 -2.009807 1.028759 33 1 0 -0.369368 1.031725 1.173160 34 1 0 -1.842809 0.403444 1.948684 35 1 0 -0.146163 -2.103354 -1.697941 36 1 0 -1.793761 -2.677188 -1.363962 37 1 0 -0.405025 -3.482875 -0.612473 38 1 0 -1.058664 1.234922 -1.317603 39 1 0 -2.798053 0.078634 -2.523534 40 1 0 -5.985818 -1.448918 0.941729 41 1 0 -5.195619 -0.296164 -3.123577 42 1 0 -3.545607 2.261304 2.298599 43 1 0 3.084233 -1.338166 3.204189 44 1 0 -2.700294 4.504340 -1.108298 45 1 0 5.100826 -0.914079 2.289255 46 1 0 3.102712 -0.136409 -1.433678 47 1 0 7.236272 -0.220368 1.300796 48 1 0 5.259435 0.559923 -2.442469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743888 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063951 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330488 8.709491 3.119715 4.806280 7 N 5.921070 4.728922 6.523126 2.774725 1.349458 8 N 7.144560 4.951833 6.341173 4.780280 2.188015 9 N 9.346241 12.843661 15.778276 9.539579 11.090155 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661513 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376612 2.815840 5.020146 15 C 1.747397 4.142900 7.830639 3.016976 4.300897 16 C 5.223974 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252695 9.966286 4.387394 5.651922 19 C 6.530859 2.332763 2.343063 4.864286 4.500830 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945899 3.797040 6.067251 4.199744 1.341055 22 C 1.710911 6.002586 10.142561 5.127379 5.861581 23 C 7.490149 3.588300 1.338983 4.990603 4.982870 24 C 3.976184 7.631323 11.124444 5.184321 6.609311 25 C 7.062641 5.355855 6.576086 4.014754 2.087749 26 C 4.699993 8.716147 12.426205 6.546970 7.726579 27 C 4.971360 8.063120 11.067899 4.911026 6.703216 28 C 6.074220 9.991933 13.530336 7.470700 8.748342 29 C 6.288586 9.425726 12.288788 6.081280 7.855544 30 C 6.761531 10.315655 13.472681 7.274621 8.810145 31 C 8.186045 11.705952 14.731980 8.500245 10.048508 32 H 2.768402 2.334406 6.068546 3.302691 4.099463 33 H 3.267976 3.890441 7.435181 2.589533 2.072515 34 H 3.397285 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946723 6.931621 2.527982 5.188052 36 H 4.785275 3.898742 5.440782 3.102748 5.164744 37 H 3.825527 4.595562 7.061006 3.845090 5.932526 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490935 4.495786 2.323010 3.850848 40 H 6.934189 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446153 42 H 5.850915 3.421822 6.093933 4.874068 2.130738 43 H 2.446363 6.812728 11.102064 6.171099 6.684081 44 H 7.997373 6.357250 7.067210 4.608913 3.128953 45 H 4.430974 8.685669 12.661446 7.039109 7.961230 46 H 4.901271 7.447923 10.147240 3.990684 6.059881 47 H 6.773856 10.846988 14.522295 8.507040 9.648084 48 H 7.112381 9.906888 12.410758 6.241855 8.171059 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698815 12.696939 0.000000 10 C 3.226932 2.969654 4.486858 10.377523 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428665 1.545785 13 C 4.666531 3.410018 4.383515 11.818152 1.533410 14 C 3.019469 5.376204 7.008327 10.088759 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517285 4.294068 4.653275 12.918546 2.574774 17 C 5.492391 3.693144 4.701724 12.209581 2.546597 18 C 1.376308 5.984719 7.752668 6.861462 4.433726 19 C 6.846916 5.213873 5.196277 14.214284 3.864318 20 C 6.827354 4.717728 5.237475 13.562332 3.841697 21 C 6.052013 2.196928 1.323246 12.283093 3.593648 22 C 2.313833 6.462461 7.935162 7.769894 4.806104 23 C 7.389032 5.365671 5.447591 14.484110 4.329446 24 C 2.452421 6.704196 8.605407 5.392098 5.544177 25 C 6.396814 1.322826 1.352472 11.742110 4.116343 26 C 3.741540 7.872304 9.663265 4.830548 6.828233 27 C 2.828039 6.526480 8.607432 4.831674 5.610348 28 C 4.875570 8.735154 10.594096 3.509015 7.928368 29 C 4.212728 7.539404 9.636820 3.509857 6.902630 30 C 5.068657 8.590312 10.586139 2.591064 7.965385 31 C 6.463134 9.723934 11.726059 1.162565 9.283266 32 H 3.327852 4.960025 6.081279 10.933324 2.142472 33 H 2.963547 2.729713 4.163201 9.454108 2.159293 34 H 4.058845 3.300632 3.916767 11.109286 2.193480 35 H 2.788123 5.285240 7.158648 9.303921 2.827149 36 H 4.057269 5.498995 6.957694 11.052917 2.764282 37 H 3.253078 6.381035 7.968076 10.129841 3.498754 38 H 3.782602 1.922947 4.052168 9.714893 1.932041 39 H 5.264600 3.544455 4.943679 11.507187 2.708017 40 H 7.579327 6.049203 5.749357 15.054180 4.727129 41 H 7.569096 5.295114 5.825795 13.971487 4.711786 42 H 6.403033 3.226026 2.152159 12.889640 4.002481 43 H 3.357720 7.319626 8.675945 7.741086 5.824844 44 H 7.100260 2.102367 2.149252 11.905167 4.950400 45 H 4.105068 8.272068 9.904689 5.631900 7.116560 46 H 2.446784 5.796855 7.957618 5.651584 4.833242 47 H 5.842280 9.678023 11.460622 3.491130 8.905638 48 H 4.842189 7.688849 9.846640 3.492781 7.233061 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486173 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444987 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167010 21 C 4.894824 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568915 7.040523 5.325687 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166602 6.699159 8.332881 6.603230 4.727325 27 C 5.217129 5.830161 7.057426 5.365876 4.119317 28 C 7.357796 7.829677 9.436961 7.676771 5.974429 29 C 6.579119 7.097647 8.327149 6.637418 5.504344 30 C 7.539898 8.008548 9.439467 7.696288 6.304057 31 C 8.914087 9.331438 10.738663 9.001619 7.714350 32 H 1.094437 2.813848 2.631896 2.150313 2.107715 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779489 3.745089 39 H 3.758317 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464294 41 H 5.626456 5.709689 3.426319 5.387836 7.025086 42 H 5.084483 2.870895 3.915533 6.385464 5.613511 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353308 6.867879 8.598611 6.913296 4.857712 46 H 4.563713 5.238320 6.214057 4.601248 3.711202 47 H 8.297503 8.728336 10.419854 8.653553 6.871319 48 H 7.042619 7.535556 8.578700 6.964314 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738758 4.286966 6.822388 4.495997 4.968148 22 C 6.654567 7.289050 1.372883 8.007196 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792708 1.469597 9.263346 9.160902 25 C 4.872962 4.317713 7.249483 5.538846 5.043200 26 C 9.123304 9.148831 2.509596 10.488302 10.514157 27 C 8.115591 7.575785 2.480455 9.415102 8.945820 28 C 10.319261 10.143261 3.778282 11.676399 11.521167 29 C 9.436327 8.743958 3.759877 10.718587 10.103318 30 C 10.464983 9.967247 4.270427 11.786436 11.340178 31 C 11.810363 11.184772 5.698906 13.117170 12.547706 32 H 2.737015 3.852671 4.305994 3.966692 4.819043 33 H 4.135343 4.487780 3.623219 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551927 3.838215 4.086937 5.570424 4.988462 36 H 3.353742 2.998930 5.341285 4.134716 3.840106 37 H 4.532377 4.627626 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603569 3.866747 2.148513 40 H 2.152476 3.866009 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668795 4.780929 7.095494 4.354109 5.341676 43 H 7.573032 8.328272 2.219346 8.915065 9.581339 44 H 5.759223 4.866043 7.954522 6.319970 5.496431 45 H 9.244689 9.539170 2.743428 10.612922 10.879287 46 H 7.354754 6.617996 2.667358 8.608582 7.975681 47 H 11.249577 11.172445 4.654133 12.615853 12.549391 48 H 9.777715 8.828052 4.627650 11.004640 10.153448 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037197 8.844633 0.000000 24 C 7.818875 2.537353 9.797079 0.000000 25 C 2.088739 7.657314 5.589387 7.946446 0.000000 26 C 8.862975 3.025483 11.097321 1.402697 9.064255 27 C 7.984653 3.773953 9.757039 1.402233 7.758612 28 C 9.902647 4.408293 12.201456 2.424119 9.891045 29 C 9.122013 4.955585 10.990910 2.424829 8.704914 30 C 10.024486 5.215433 12.158394 2.801035 9.731436 31 C 11.251986 6.620270 13.428511 4.229534 10.809416 32 H 4.930824 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816511 6.126076 4.650512 3.870171 34 H 2.644789 4.594472 5.109626 6.045814 4.134127 35 H 6.391991 4.863344 5.725937 4.887792 6.513148 36 H 6.129252 5.779494 4.314442 6.389365 6.559635 37 H 6.991319 4.636314 5.930453 5.351455 7.578925 38 H 3.677035 5.657199 5.118488 5.617433 3.140621 39 H 4.676563 7.271158 3.372597 7.414516 4.264840 40 H 5.005811 8.508711 2.162030 9.979218 6.286144 41 H 5.754878 9.427748 2.144408 9.833101 5.510598 42 H 1.081211 6.934989 5.133606 8.207318 3.148502 43 H 7.603481 1.080668 9.816032 2.946977 8.462062 44 H 3.134424 8.477099 6.176307 8.510963 1.081432 45 H 9.013506 2.728765 11.340501 2.164408 9.441465 46 H 7.379947 4.038000 8.852400 2.146097 7.047745 47 H 10.755522 5.068601 13.191476 3.407417 10.804176 48 H 9.450251 5.897565 11.144743 3.408386 8.807415 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805072 6.137922 8.072444 7.516553 8.388427 33 H 5.725539 4.966952 6.829002 6.204651 7.040105 34 H 7.068911 6.511062 8.290284 7.818736 8.626455 35 H 6.226407 4.672847 7.165441 5.859239 7.012557 36 H 7.684394 6.353365 8.742034 7.592892 8.706711 37 H 6.512739 5.538080 7.608099 6.788566 7.732877 38 H 6.938089 5.278485 7.794423 6.355086 7.544662 39 H 8.800234 7.018356 9.686724 8.094059 9.376964 40 H 11.145383 10.239267 12.382392 11.570176 12.582158 41 H 11.211814 9.487209 12.145808 10.566705 11.856788 42 H 9.183116 8.533668 10.303114 9.726921 10.555352 43 H 2.918085 4.319903 4.253430 5.319740 5.296385 44 H 9.627927 8.173419 10.343194 8.998694 10.058143 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357882 3.258344 0.000000 34 H 9.988485 2.601623 1.779663 0.000000 35 H 8.253818 3.058795 4.256966 4.739253 0.000000 36 H 9.985151 2.498109 4.714013 4.523973 1.776346 37 H 9.041039 2.475312 4.855035 4.871367 1.774353 38 H 8.712683 4.031751 2.592358 3.460473 3.481580 39 H 10.525755 4.311677 4.524648 4.584619 3.532024 40 H 13.939631 4.492692 6.144238 4.648626 6.441872 41 H 13.001242 5.798417 6.596812 6.120344 5.549358 42 H 11.829080 4.890919 3.587057 2.544329 6.824866 43 H 6.630526 5.144577 4.654978 5.374500 5.920461 44 H 11.039474 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837084 5.912262 7.075728 6.696492 46 H 4.596277 5.570200 4.496163 6.015812 3.807085 47 H 2.674027 8.950323 7.709072 9.123520 8.187699 48 H 2.674469 8.045962 6.706624 8.351562 6.071891 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939454 6.139851 6.048506 4.950083 0.000000 41 H 4.509785 6.277782 4.766567 2.499769 4.298833 42 H 6.393124 7.164718 4.507246 5.345639 4.643434 43 H 6.815850 5.598358 6.650638 8.331592 9.348627 44 H 7.243032 8.325244 3.664403 4.647507 7.102011 45 H 7.999367 6.732988 7.454324 9.302726 11.181035 46 H 5.516871 4.917055 4.383043 6.004419 9.485073 47 H 9.730282 8.526076 8.819288 10.742559 13.283897 48 H 7.835154 7.195777 6.452854 8.072256 11.914024 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472933 7.598096 0.000000 44 H 5.773459 4.165658 9.284028 0.000000 45 H 11.648920 9.211078 2.254684 10.087621 0.000000 46 H 8.470157 7.992438 4.791072 7.437560 4.296215 47 H 13.195936 11.108701 4.702319 11.263300 2.453247 48 H 10.512133 10.144023 6.341845 8.983080 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500535053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3568 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002941 -0.000002010 2 9 0.000000432 -0.000002126 -0.000000358 3 9 -0.000000278 0.000001392 0.000000443 4 8 -0.000000302 0.000001394 0.000000613 5 7 0.000000173 -0.000000894 0.000002791 6 7 0.000000085 -0.000000249 -0.000001391 7 7 -0.000000248 0.000000346 0.000003718 8 7 0.000000026 -0.000000868 0.000005101 9 7 -0.000000432 0.000002171 -0.000000779 10 6 0.000000001 0.000000084 0.000000222 11 6 0.000000119 -0.000000346 -0.000001455 12 6 0.000000185 -0.000001190 0.000001340 13 6 -0.000000071 0.000000418 0.000000268 14 6 -0.000000130 0.000001009 -0.000002584 15 6 0.000000270 -0.000001001 -0.000001623 16 6 0.000000115 -0.000000695 0.000000008 17 6 -0.000000418 0.000001886 0.000000581 18 6 0.000000252 -0.000001142 -0.000001613 19 6 0.000000063 -0.000000391 0.000000012 20 6 -0.000000478 0.000002226 0.000000693 21 6 0.000000263 -0.000001781 0.000003867 22 6 0.000000594 -0.000002656 -0.000001962 23 6 -0.000000201 0.000001088 0.000000378 24 6 0.000000092 -0.000000464 -0.000001471 25 6 -0.000000149 0.000000224 0.000004981 26 6 0.000000320 -0.000001298 -0.000001733 27 6 -0.000000178 0.000001080 -0.000000988 28 6 0.000000175 -0.000000641 -0.000001539 29 6 -0.000000388 0.000001754 -0.000000817 30 6 -0.000000190 0.000000895 -0.000001084 31 6 -0.000000187 0.000001630 -0.000000981 32 1 0.000000302 -0.000001252 -0.000001854 33 1 0.000000224 -0.000001386 0.000001361 34 1 0.000000431 -0.000002317 0.000000989 35 1 -0.000000309 0.000001916 -0.000002280 36 1 -0.000000230 0.000001475 -0.000002557 37 1 -0.000000024 0.000000662 -0.000003790 38 1 -0.000000336 0.000001443 0.000001745 39 1 -0.000000569 0.000002768 0.000000825 40 1 0.000000268 -0.000001290 -0.000000193 41 1 -0.000000693 0.000003375 0.000000951 42 1 0.000000425 -0.000002774 0.000003540 43 1 0.000000778 -0.000003584 -0.000002124 44 1 -0.000000402 0.000001154 0.000005869 45 1 0.000000555 -0.000002488 -0.000002099 46 1 -0.000000310 0.000001722 -0.000000752 47 1 0.000000312 -0.000001284 -0.000001800 48 1 -0.000000567 0.000002950 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000020 Search for a local minimum. Step number 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= 2.00D-11 DEPred=-2.96D-11 R=-6.76D-01 Trust test=-6.76D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-7.04654922D-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: 0.70880 0.29120 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 3.30210 0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.653858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702339 2.570475 2 9 0 -3.564998 -1.114161 1.737632 3 9 0 -6.999097 -1.095565 -1.435142 4 8 0 -0.862143 0.280400 -1.255500 5 7 0 -2.126943 2.034446 0.725066 6 7 0 1.548478 -1.023543 0.234888 7 7 0 -1.823586 2.734430 -0.388052 8 7 0 -3.505496 3.733560 0.729305 9 7 0 8.645246 0.941893 -1.674422 10 6 0 -1.552604 -0.212121 -0.136555 11 6 0 -0.885706 -1.564382 0.263649 12 6 0 -1.427508 0.802200 1.023166 13 6 0 -3.028600 -0.454414 -0.474303 14 6 0 -0.803194 -2.516055 -0.930978 15 6 0 0.477800 -1.384749 0.873815 16 6 0 -3.962325 -0.889767 0.466353 17 6 0 -3.505767 -0.248706 -1.770253 18 6 0 2.649115 -0.969163 1.059428 19 6 0 -5.297605 -1.112378 0.175629 20 6 0 -4.837412 -0.458861 -2.113368 21 6 0 -3.131507 2.640547 1.374622 22 6 0 2.401410 -1.305540 2.367212 23 6 0 -5.712467 -0.887616 -1.128193 24 6 0 3.944251 -0.567406 0.492923 25 6 0 -2.680131 3.741448 -0.342091 26 6 0 5.121819 -0.587553 1.254819 27 6 0 4.012581 -0.150996 -0.844310 28 6 0 6.331144 -0.200227 0.703325 29 6 0 5.217087 0.237978 -1.407351 30 6 0 6.385643 0.216279 -0.634569 31 6 0 7.631331 0.616229 -1.208078 32 1 0 -1.529127 -2.009807 1.028762 33 1 0 -0.369365 1.031724 1.173155 34 1 0 -1.842806 0.403447 1.948681 35 1 0 -0.146165 -2.103361 -1.697938 36 1 0 -1.793763 -2.677193 -1.363959 37 1 0 -0.405028 -3.482879 -0.612467 38 1 0 -1.058663 1.234916 -1.317609 39 1 0 -2.798054 0.078627 -2.523536 40 1 0 -5.985818 -1.448912 0.941735 41 1 0 -5.195621 -0.296171 -3.123575 42 1 0 -3.545599 2.261313 2.298595 43 1 0 3.084234 -1.338170 3.204189 44 1 0 -2.700287 4.504337 -1.108310 45 1 0 5.100830 -0.914113 2.289246 46 1 0 3.102704 -0.136377 -1.433667 47 1 0 7.236275 -0.220394 1.300789 48 1 0 5.259427 0.559961 -2.442457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600769 4.267208 6.291880 0.000000 5 N 5.063955 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709491 3.119714 4.806276 7 N 5.921074 4.728922 6.523126 2.774725 1.349457 8 N 7.144565 4.951834 6.341177 4.780280 2.188015 9 N 9.346241 12.843657 15.778275 9.539576 11.090143 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661517 2.958339 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915801 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300896 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387394 5.651920 19 C 6.530859 2.332763 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945903 3.797042 6.067253 4.199744 1.341055 22 C 1.710911 6.002585 10.142560 5.127381 5.861582 23 C 7.490149 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124444 5.184320 6.609306 25 C 7.062646 5.355855 6.576088 4.014754 2.087750 26 C 4.699993 8.716147 12.426205 6.546973 7.726583 27 C 4.971359 8.063114 11.067897 4.911020 6.703198 28 C 6.074219 9.991932 13.530337 7.470702 8.748342 29 C 6.288585 9.425721 12.288786 6.081274 7.855526 30 C 6.761531 10.315652 13.472681 7.274618 8.810135 31 C 8.186045 11.705949 14.731979 8.500243 10.048497 32 H 2.768401 2.334406 6.068545 3.302691 4.099464 33 H 3.267980 3.890440 7.435181 2.589533 2.072515 34 H 3.397288 2.305130 6.347018 3.353151 2.058671 35 H 4.379792 4.946724 6.931623 2.527982 5.188052 36 H 4.785273 3.898744 5.440783 3.102746 5.164744 37 H 3.825523 4.595563 7.061006 3.845090 5.932526 38 H 5.197547 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323010 3.850849 40 H 6.934189 2.570191 2.607899 5.836986 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850919 3.421824 6.093937 4.874069 2.130738 43 H 2.446363 6.812727 11.102064 6.171101 6.684082 44 H 7.997377 6.357250 7.067212 4.608913 3.128953 45 H 4.430974 8.685671 12.661447 7.039115 7.961242 46 H 4.901270 7.447916 10.147238 3.990672 6.059853 47 H 6.773856 10.846988 14.522296 8.507044 9.648089 48 H 7.112380 9.906881 12.410756 6.241846 8.171033 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958241 2.252903 0.000000 9 N 7.607399 10.698803 12.696923 0.000000 10 C 3.226930 2.969654 4.486859 10.377520 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579275 2.425268 3.605171 10.428656 1.545785 13 C 4.666530 3.410017 4.383517 11.818149 1.533410 14 C 3.019470 5.376203 7.008328 10.088763 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653277 12.918543 2.574774 17 C 5.492391 3.693144 4.701727 12.209579 2.546597 18 C 1.376308 5.984718 7.752665 6.861462 4.433725 19 C 6.846915 5.213872 5.196279 14.214282 3.864318 20 C 6.827354 4.717728 5.237478 13.562332 3.841697 21 C 6.052008 2.196928 1.323246 12.283078 3.593648 22 C 2.313833 6.462463 7.935163 7.769893 4.806105 23 C 7.389032 5.365671 5.447594 14.484109 4.329446 24 C 2.452421 6.704191 8.605400 5.392098 5.544175 25 C 6.396810 1.322826 1.352472 11.742094 4.116343 26 C 3.741539 7.872309 9.663268 4.830548 6.828235 27 C 2.828040 6.526461 8.607411 4.831674 5.610342 28 C 4.875570 8.735156 10.594095 3.509015 7.928368 29 C 4.212728 7.539384 9.636797 3.509857 6.902624 30 C 5.068657 8.590303 10.586126 2.591064 7.965382 31 C 6.463134 9.723922 11.726044 1.162565 9.283263 32 H 3.327853 4.960025 6.081280 10.933325 2.142472 33 H 2.963543 2.729714 4.163201 9.454098 2.159293 34 H 4.058842 3.300632 3.916767 11.109277 2.193480 35 H 2.788124 5.285240 7.158649 9.303925 2.827150 36 H 4.057270 5.498994 6.957696 11.052921 2.764282 37 H 3.253081 6.381034 7.968076 10.129848 3.498754 38 H 3.782600 1.922947 4.052169 9.714887 1.932041 39 H 5.264600 3.544455 4.943681 11.507186 2.708017 40 H 7.579326 6.049203 5.749360 15.054178 4.727129 41 H 7.569096 5.295114 5.825798 13.971487 4.711786 42 H 6.403029 3.226026 2.152159 12.889625 4.002482 43 H 3.357720 7.319629 8.675946 7.741085 5.824845 44 H 7.100256 2.102367 2.149252 11.905151 4.950400 45 H 4.105066 8.272081 9.904703 5.631901 7.116564 46 H 2.446785 5.796825 7.957586 5.651584 4.833231 47 H 5.842280 9.678030 11.460628 3.491130 8.905640 48 H 4.842190 7.688820 9.846607 3.492781 7.233053 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444985 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568911 7.040522 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699161 8.332882 6.603228 4.727325 27 C 5.217130 5.830147 7.057422 5.365884 4.119318 28 C 7.357796 7.829677 9.436961 7.676770 5.974429 29 C 6.579120 7.097633 8.327145 6.637426 5.504344 30 C 7.539898 8.008540 9.439465 7.696291 6.304056 31 C 8.914087 9.331430 10.738661 9.001622 7.714350 32 H 1.094437 2.813848 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639791 4.941121 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709689 3.426319 5.387836 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613511 43 H 4.945540 5.449207 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353307 6.867888 8.598614 6.913289 4.857711 46 H 4.563715 5.238299 6.214050 4.601262 3.711203 47 H 8.297502 8.728340 10.419856 8.653549 6.871319 48 H 7.042620 7.535537 8.578693 6.964325 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286969 6.822385 4.495999 4.968150 22 C 6.654567 7.289051 1.372883 8.007196 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913189 7.792708 1.469597 9.263345 9.160902 25 C 4.872962 4.317714 7.249481 5.538847 5.043201 26 C 9.123305 9.148832 2.509596 10.488302 10.514158 27 C 8.115587 7.575782 2.480454 9.415099 8.945818 28 C 10.319261 10.143262 3.778282 11.676399 11.521167 29 C 9.436323 8.743955 3.759877 10.718583 10.103316 30 C 10.464981 9.967246 4.270427 11.786434 11.340177 31 C 11.810360 11.184771 5.698906 13.117168 12.547705 32 H 2.737014 3.852670 4.305994 3.966692 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168582 5.119715 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353744 2.998930 5.341285 4.134717 3.840106 37 H 4.532377 4.627626 4.294391 5.493421 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668797 4.780932 7.095491 4.354112 5.341680 43 H 7.573031 8.328272 2.219346 8.915064 9.581340 44 H 5.759224 4.866044 7.954520 6.319971 5.496433 45 H 9.244691 9.539173 2.743427 10.612923 10.879289 46 H 7.354748 6.617991 2.667358 8.608577 7.975677 47 H 11.249578 11.172447 4.654133 12.615854 12.549393 48 H 9.777709 8.828047 4.627650 11.004635 10.153445 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037199 8.844633 0.000000 24 C 7.818868 2.537353 9.797079 0.000000 25 C 2.088739 7.657316 5.589388 7.946440 0.000000 26 C 8.862978 3.025483 11.097322 1.402697 9.064260 27 C 7.984633 3.773952 9.757037 1.402233 7.758591 28 C 9.902647 4.408293 12.201457 2.424119 9.891046 29 C 9.121992 4.955584 10.990908 2.424829 8.704891 30 C 10.024474 5.215433 12.158393 2.801035 9.731425 31 C 11.251972 6.620269 13.428510 4.229534 10.809402 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816513 6.126076 4.650507 3.870171 34 H 2.644789 4.594473 5.109626 6.045810 4.134127 35 H 6.391992 4.863343 5.725938 4.887793 6.513148 36 H 6.129253 5.779493 4.314443 6.389367 6.559636 37 H 6.991320 4.636312 5.930453 5.351457 7.578925 38 H 3.677036 5.657202 5.118488 5.617431 3.140621 39 H 4.676565 7.271159 3.372597 7.414516 4.264841 40 H 5.005813 8.508710 2.162030 9.979216 6.286145 41 H 5.754881 9.427749 2.144408 9.833101 5.510599 42 H 1.081211 6.934989 5.133609 8.207311 3.148502 43 H 7.603482 1.080668 9.816032 2.946977 8.462064 44 H 3.134424 8.477101 6.176308 8.510958 1.081432 45 H 9.013519 2.728765 11.340502 2.164408 9.441480 46 H 7.379918 4.037999 8.852397 2.146097 7.047712 47 H 10.755526 5.068601 13.191477 3.407417 10.804183 48 H 9.450222 5.897565 11.144740 3.408386 8.807382 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805071 6.137923 8.072444 7.516554 8.388427 33 H 5.725542 4.966935 6.829002 6.204634 7.040096 34 H 7.068913 6.511050 8.290284 7.818723 8.626448 35 H 6.226404 4.672855 7.165439 5.859247 7.012560 36 H 7.684391 6.353372 8.742033 7.592899 8.706714 37 H 6.512735 5.538093 7.608097 6.788579 7.732883 38 H 6.938093 5.278473 7.794425 6.355075 7.544658 39 H 8.800236 7.018353 9.686726 8.094056 9.376963 40 H 11.145383 10.239264 12.382392 11.570172 12.582156 41 H 11.211815 9.487208 12.145809 10.566703 11.856788 42 H 9.183118 8.533649 10.303113 9.726900 10.555340 43 H 2.918086 4.319902 4.253430 5.319738 5.296384 44 H 9.627932 8.173397 10.343196 8.998670 10.058131 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357873 3.258344 0.000000 34 H 9.988477 2.601623 1.779663 0.000000 35 H 8.253821 3.058795 4.256965 4.739252 0.000000 36 H 9.985155 2.498109 4.714013 4.523973 1.776346 37 H 9.041046 2.475312 4.855034 4.871367 1.774353 38 H 8.712678 4.031751 2.592359 3.460473 3.481579 39 H 10.525755 4.311676 4.524649 4.584619 3.532024 40 H 13.939629 4.492691 6.144238 4.648626 6.441873 41 H 13.001242 5.798416 6.596813 6.120344 5.549359 42 H 11.829067 4.890920 3.587056 2.544329 6.824867 43 H 6.630526 5.144577 4.654980 5.374500 5.920460 44 H 11.039459 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837082 5.912273 7.075736 6.696484 46 H 4.596277 5.570202 4.496136 6.015793 3.807100 47 H 2.674027 8.950322 7.709076 9.123523 8.187695 48 H 2.674469 8.045963 6.706602 8.351545 6.071903 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939456 6.139852 6.048506 4.950082 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345642 4.643437 43 H 6.815850 5.598356 6.650641 8.331593 9.348626 44 H 7.243032 8.325244 3.664403 4.647508 7.102012 45 H 7.999360 6.732977 7.454333 9.302729 11.181036 46 H 5.516882 4.917075 4.383023 6.004414 9.485068 47 H 9.730279 8.526070 8.819293 10.742562 13.283898 48 H 7.835165 7.195795 6.452837 8.072252 11.914019 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598096 0.000000 44 H 5.773461 4.165658 9.284030 0.000000 45 H 11.648922 9.211089 2.254686 10.087637 0.000000 46 H 8.470155 7.992411 4.791071 7.437526 4.296215 47 H 13.195938 11.108704 4.702319 11.263308 2.453247 48 H 10.512131 10.143996 6.341844 8.983045 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501774659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000002935 -0.000001982 2 9 0.000000423 -0.000002127 -0.000000372 3 9 -0.000000300 0.000001387 0.000000435 4 8 -0.000000289 0.000001383 0.000000613 5 7 0.000000095 -0.000000886 0.000002886 6 7 0.000000101 -0.000000255 -0.000001400 7 7 -0.000000157 0.000000339 0.000003659 8 7 0.000000058 -0.000000967 0.000005141 9 7 -0.000000455 0.000002151 -0.000000770 10 6 -0.000000042 0.000000081 0.000000213 11 6 0.000000108 -0.000000357 -0.000001482 12 6 0.000000200 -0.000001220 0.000001331 13 6 -0.000000101 0.000000416 0.000000260 14 6 -0.000000132 0.000001014 -0.000002594 15 6 0.000000252 -0.000000997 -0.000001629 16 6 0.000000169 -0.000000677 -0.000000005 17 6 -0.000000378 0.000001887 0.000000630 18 6 0.000000281 -0.000001130 -0.000001616 19 6 0.000000062 -0.000000401 0.000000029 20 6 -0.000000458 0.000002239 0.000000663 21 6 0.000000232 -0.000001736 0.000003846 22 6 0.000000590 -0.000002654 -0.000001964 23 6 -0.000000211 0.000001079 0.000000402 24 6 0.000000126 -0.000000464 -0.000001441 25 6 -0.000000218 0.000000295 0.000004996 26 6 0.000000247 -0.000001286 -0.000001762 27 6 -0.000000198 0.000001044 -0.000000932 28 6 0.000000145 -0.000000660 -0.000001436 29 6 -0.000000447 0.000001741 -0.000000884 30 6 -0.000000221 0.000000881 -0.000001070 31 6 -0.000000057 0.000001681 -0.000001042 32 1 0.000000307 -0.000001256 -0.000001847 33 1 0.000000240 -0.000001382 0.000001362 34 1 0.000000435 -0.000002312 0.000000984 35 1 -0.000000315 0.000001912 -0.000002271 36 1 -0.000000222 0.000001475 -0.000002552 37 1 -0.000000023 0.000000663 -0.000003789 38 1 -0.000000340 0.000001445 0.000001756 39 1 -0.000000579 0.000002775 0.000000821 40 1 0.000000265 -0.000001295 -0.000000196 41 1 -0.000000703 0.000003378 0.000000945 42 1 0.000000447 -0.000002761 0.000003489 43 1 0.000000768 -0.000003587 -0.000002131 44 1 -0.000000392 0.000001154 0.000005861 45 1 0.000000563 -0.000002456 -0.000002106 46 1 -0.000000302 0.000001705 -0.000000771 47 1 0.000000332 -0.000001256 -0.000001798 48 1 -0.000000546 0.000002930 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005861 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000025 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 9.09D-13 DEPred=-3.65D-12 R=-2.49D-01 Trust test=-2.49D-01 RLast= 3.14D-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 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.22236367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 0.00000 0.00000 2.63852 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 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2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80787 0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 0.00000 0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 -0.00000 -0.00000 3.10424 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00000 -0.00000 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-0.00821 D29 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D30 -0.92046 -0.00000 0.00000 -0.00000 -0.00000 -0.92046 D31 1.24678 0.00000 0.00000 -0.00000 -0.00000 1.24678 D32 -2.98774 -0.00000 0.00000 -0.00000 -0.00000 -2.98774 D33 -2.99102 -0.00000 0.00000 -0.00000 -0.00000 -2.99103 D34 -0.82378 -0.00000 0.00000 -0.00000 -0.00000 -0.82379 D35 1.22488 -0.00000 0.00000 -0.00000 -0.00000 1.22488 D36 1.17607 -0.00000 0.00000 -0.00000 -0.00000 1.17607 D37 -2.93987 0.00000 0.00000 -0.00000 -0.00000 -2.93988 D38 -0.89121 -0.00000 0.00000 -0.00000 -0.00000 -0.89121 D39 1.16809 0.00000 0.00000 0.00000 0.00000 1.16809 D40 -0.91639 -0.00000 0.00000 0.00000 0.00000 -0.91638 D41 -3.01735 0.00000 0.00000 0.00000 0.00000 -3.01735 D42 -3.06381 0.00000 0.00000 0.00000 0.00000 -3.06381 D43 1.13490 -0.00000 0.00000 0.00000 0.00000 1.13490 D44 -0.96607 0.00000 0.00000 0.00000 0.00000 -0.96607 D45 -0.95781 0.00000 0.00000 0.00000 0.00000 -0.95780 D46 -3.04228 -0.00000 0.00000 0.00000 0.00000 -3.04228 D47 1.13994 0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 -0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 -0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98314 0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 -0.00000 0.00000 -0.00000 -0.00000 1.12619 D55 -0.97610 -0.00000 0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 -0.00000 0.00000 -0.00000 -0.00000 -3.06538 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02294 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 -0.00000 -0.00000 1.06339 D62 -1.02588 -0.00000 0.00000 -0.00000 -0.00000 -1.02589 D63 1.92460 -0.00000 0.00000 -0.00002 -0.00002 1.92458 D64 -1.24466 -0.00000 0.00000 -0.00002 -0.00002 -1.24468 D65 -2.17971 -0.00000 0.00000 -0.00002 -0.00002 -2.17973 D66 0.93421 -0.00000 0.00000 -0.00002 -0.00002 0.93419 D67 -0.11354 -0.00000 0.00000 -0.00002 -0.00002 -0.11356 D68 3.00039 -0.00000 0.00000 -0.00002 -0.00002 3.00037 D69 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D70 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D71 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D72 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D73 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D74 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D75 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12935 -0.00000 0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13870 D78 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D79 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D82 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13672 -0.00000 0.00000 -0.00001 -0.00001 -3.13672 D87 3.13966 0.00000 0.00000 0.00000 0.00000 3.13967 D88 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D89 -3.05751 -0.00000 0.00000 -0.00006 -0.00006 -3.05757 D90 0.08456 -0.00000 0.00000 -0.00006 -0.00006 0.08450 D91 0.08762 -0.00000 0.00000 -0.00007 -0.00007 0.08755 D92 -3.05349 -0.00000 0.00000 -0.00007 -0.00007 -3.05356 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01069 -0.00000 0.00000 -0.00001 -0.00001 0.01068 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13810 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13330 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.348625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702318 2.570472 2 9 0 -3.565001 -1.114184 1.737620 3 9 0 -6.999090 -1.095568 -1.435165 4 8 0 -0.862143 0.280427 -1.255487 5 7 0 -2.126961 2.034444 0.725094 6 7 0 1.548483 -1.023538 0.234882 7 7 0 -1.823602 2.734442 -0.388015 8 7 0 -3.505528 3.733545 0.729343 9 7 0 8.645264 0.941837 -1.674441 10 6 0 -1.552605 -0.212111 -0.136550 11 6 0 -0.885702 -1.564372 0.263641 12 6 0 -1.427519 0.802199 1.023183 13 6 0 -3.028600 -0.454407 -0.474305 14 6 0 -0.803186 -2.516034 -0.930995 15 6 0 0.477803 -1.384739 0.873809 16 6 0 -3.962325 -0.889777 0.466343 17 6 0 -3.505763 -0.248686 -1.770255 18 6 0 2.649118 -0.969153 1.059424 19 6 0 -5.297602 -1.112391 0.175612 20 6 0 -4.837406 -0.458844 -2.113376 21 6 0 -3.131534 2.640528 1.374650 22 6 0 2.401410 -1.305523 2.367210 23 6 0 -5.712462 -0.887616 -1.128208 24 6 0 3.944257 -0.567406 0.492918 25 6 0 -2.680156 3.741453 -0.342048 26 6 0 5.121811 -0.587477 1.254838 27 6 0 4.012604 -0.151083 -0.844341 28 6 0 6.331139 -0.200165 0.703340 29 6 0 5.217113 0.237876 -1.407386 30 6 0 6.385656 0.216251 -0.634582 31 6 0 7.631346 0.616186 -1.208094 32 1 0 -1.529121 -2.009808 1.028750 33 1 0 -0.369378 1.031727 1.173177 34 1 0 -1.842818 0.403434 1.948693 35 1 0 -0.146160 -2.103328 -1.697952 36 1 0 -1.793754 -2.677174 -1.363975 37 1 0 -0.405013 -3.482858 -0.612494 38 1 0 -1.058667 1.234942 -1.317586 39 1 0 -2.798050 0.078660 -2.523531 40 1 0 -5.985816 -1.448939 0.941712 41 1 0 -5.195613 -0.296143 -3.123581 42 1 0 -3.545629 2.261280 2.298615 43 1 0 3.084232 -1.338155 3.204188 44 1 0 -2.700313 4.504351 -1.108257 45 1 0 5.100810 -0.913961 2.289289 46 1 0 3.102738 -0.136522 -1.433716 47 1 0 7.236259 -0.220273 1.300823 48 1 0 5.259466 0.559790 -2.442513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600758 4.267208 6.291881 0.000000 5 N 5.063936 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330492 8.709492 3.119718 4.806293 7 N 5.921055 4.728923 6.523126 2.774726 1.349457 8 N 7.144546 4.951832 6.341167 4.780278 2.188015 9 N 9.346243 12.843673 15.778279 9.539590 11.090193 10 C 3.853422 2.894129 5.668429 1.404048 2.473726 11 C 2.831030 3.090943 6.362329 2.389893 3.834728 12 C 3.661500 2.958339 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906181 14 C 3.915810 4.088313 6.376608 2.815842 5.020145 15 C 1.747397 4.142901 7.830639 3.016974 4.300898 16 C 5.223972 1.350692 3.588875 3.734327 3.462164 17 C 6.250050 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252700 9.966287 4.387393 5.651929 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649721 21 C 5.945886 3.797039 6.067245 4.199742 1.341055 22 C 1.710911 6.002587 10.142561 5.127372 5.861576 23 C 7.490147 3.588300 1.338984 4.990603 4.982869 24 C 3.976184 7.631329 11.124446 5.184324 6.609328 25 C 7.062626 5.355855 6.576084 4.014753 2.087749 26 C 4.699993 8.716146 12.426203 6.546961 7.726564 27 C 4.971360 8.063137 11.067906 4.911049 6.703276 28 C 6.074220 9.991934 13.530335 7.470695 8.748338 29 C 6.288587 9.425744 12.288794 6.081303 7.855606 30 C 6.761532 10.315665 13.472684 7.274629 8.810175 31 C 8.186047 11.705964 14.731983 8.500256 10.048544 32 H 2.768403 2.334405 6.068548 3.302691 4.099463 33 H 3.267960 3.890441 7.435181 2.589532 2.072515 34 H 3.397273 2.305131 6.347019 3.353151 2.058671 35 H 4.379800 4.946719 6.931615 2.527982 5.188052 36 H 4.785280 3.898736 5.440778 3.102752 5.164744 37 H 3.825538 4.595560 7.061005 3.845090 5.932526 38 H 5.197532 4.597214 6.382298 0.976513 2.439876 39 H 6.458066 4.490935 4.495786 2.323011 3.850846 40 H 6.934189 2.570190 2.607899 5.836986 5.203042 41 H 8.351359 5.192241 2.596606 4.754069 5.446151 42 H 5.850903 3.421819 6.093926 4.874066 2.130738 43 H 2.446362 6.812729 11.102064 6.171092 6.684075 44 H 7.997358 6.357250 7.067209 4.608913 3.128953 45 H 4.430975 8.685660 12.661442 7.039091 7.961185 46 H 4.901272 7.447948 10.147251 3.990726 6.059975 47 H 6.773856 10.846985 14.522291 8.507029 9.648062 48 H 7.112382 9.906912 12.410767 6.241888 8.171146 6 7 8 9 10 6 N 0.000000 7 N 5.087374 0.000000 8 N 6.958259 2.252903 0.000000 9 N 7.607399 10.698855 12.696990 0.000000 10 C 3.226937 2.969655 4.486856 10.377536 0.000000 11 C 2.493709 4.447934 5.928600 10.043732 1.559976 12 C 3.579290 2.425268 3.605171 10.428693 1.545785 13 C 4.666534 3.410018 4.383511 11.818161 1.533410 14 C 3.019464 5.376205 7.008325 10.088746 2.549673 15 C 1.298094 4.884293 6.487267 8.866451 2.553124 16 C 5.517288 4.294069 4.653272 12.918555 2.574773 17 C 5.492393 3.693144 4.701718 12.209586 2.546597 18 C 1.376308 5.984724 7.752677 6.861463 4.433728 19 C 6.846919 5.213874 5.196272 14.214291 3.864318 20 C 6.827355 4.717728 5.237468 13.562336 3.841697 21 C 6.052026 2.196928 1.323246 12.283138 3.593646 22 C 2.313833 6.462454 7.935158 7.769896 4.806100 23 C 7.389034 5.365671 5.447585 14.484115 4.329446 24 C 2.452421 6.704211 8.605427 5.392099 5.544182 25 C 6.396826 1.322826 1.352472 11.742157 4.116342 26 C 3.741542 7.872285 9.663248 4.830549 6.828228 27 C 2.828037 6.526545 8.607504 4.831675 5.610370 28 C 4.875572 8.735147 10.594092 3.509015 7.928366 29 C 4.212726 7.539471 9.636897 3.509858 6.902652 30 C 5.068657 8.590343 10.586178 2.591064 7.965395 31 C 6.463134 9.723970 11.726106 1.162565 9.283278 32 H 3.327852 4.960025 6.081278 10.933323 2.142473 33 H 2.963562 2.729712 4.163202 9.454141 2.159293 34 H 4.058856 3.300632 3.916767 11.109313 2.193480 35 H 2.788120 5.285241 7.158646 9.303910 2.827149 36 H 4.057266 5.498998 6.957692 11.052906 2.764284 37 H 3.253068 6.381035 7.968074 10.129816 3.498754 38 H 3.782608 1.922948 4.052167 9.714914 1.932041 39 H 5.264602 3.544455 4.943673 11.507192 2.708018 40 H 7.579330 6.049205 5.749354 15.054188 4.727129 41 H 7.569096 5.295114 5.825787 13.971488 4.711786 42 H 6.403046 3.226026 2.152160 12.889686 4.002478 43 H 3.357720 7.319618 8.675940 7.741089 5.824840 44 H 7.100271 2.102367 2.149252 11.905217 4.950400 45 H 4.105072 8.272018 9.904635 5.631900 7.116545 46 H 2.446779 5.796960 7.957727 5.651584 4.833278 47 H 5.842282 9.677996 11.460596 3.491130 8.905630 48 H 4.842186 7.688948 9.846751 3.492782 7.233091 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067790 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818039 4.486174 17 C 3.568261 3.636860 1.396242 3.626175 4.914315 18 C 3.671853 4.444994 5.903708 4.274694 2.218507 19 C 4.435866 4.400179 2.450247 4.836793 5.823827 20 C 4.742190 4.801620 2.440974 4.680276 6.167009 21 C 4.894823 2.531137 3.606640 6.109610 5.429635 22 C 3.911152 4.572701 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796137 5.176063 6.524921 24 C 4.937105 5.568929 7.040526 5.325682 3.581817 25 C 5.633712 3.474503 4.212380 6.559423 6.142382 26 C 6.166604 6.699148 8.332877 6.603241 4.727327 27 C 5.217127 5.830208 7.057442 5.365849 4.119316 28 C 7.357798 7.829675 9.436959 7.676777 5.974431 29 C 6.579117 7.097694 8.327165 6.637392 5.504343 30 C 7.539898 8.008571 9.439474 7.696278 6.304057 31 C 8.914087 9.331465 10.738671 9.001607 7.714350 32 H 1.094437 2.813847 2.631897 2.150312 2.107715 33 H 2.798853 1.093089 3.463272 4.147570 2.578109 34 H 2.761835 1.089980 2.830704 4.230452 3.120612 35 H 2.164542 4.181931 3.539027 1.090978 2.742199 36 H 2.170719 4.235409 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718559 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758318 3.870535 2.129939 3.639793 4.941120 40 H 5.146287 5.084519 3.426270 5.612965 6.464295 41 H 5.626457 5.709688 3.426319 5.387835 7.025085 42 H 5.084481 2.870895 3.915528 6.385460 5.613513 43 H 4.945540 5.449201 7.188813 5.796478 3.496614 44 H 6.481074 4.457462 5.009884 7.274360 6.979283 45 H 6.353314 6.867845 8.598601 6.913323 4.857716 46 H 4.563708 5.238394 6.214083 4.601201 3.711199 47 H 8.297506 8.728321 10.419848 8.653566 6.871321 48 H 7.042614 7.535620 8.578722 6.964275 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638465 6.812395 0.000000 19 C 1.384575 2.782637 7.997000 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738755 4.286961 6.822398 4.495992 4.968142 22 C 6.654567 7.289048 1.372883 8.007197 8.555289 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913195 7.792710 1.469597 9.263350 9.160903 25 C 4.872961 4.317710 7.249490 5.538845 5.043196 26 C 9.123302 9.148826 2.509597 10.488300 10.514153 27 C 8.115606 7.575797 2.480454 9.415114 8.945828 28 C 10.319261 10.143258 3.778283 11.676399 11.521164 29 C 9.436342 8.743969 3.759877 10.718598 10.103326 30 C 10.464991 9.967251 4.270428 11.786442 11.340181 31 C 11.810372 11.184777 5.698907 13.117177 12.547709 32 H 2.737016 3.852673 4.305994 3.966693 4.819045 33 H 4.135343 4.487779 3.623228 5.466240 5.743388 34 H 2.891724 4.125678 4.780406 4.168583 5.119715 35 H 4.551922 3.838210 4.086938 5.570418 4.988456 36 H 3.353737 2.998932 5.341284 4.134710 3.840105 37 H 4.532376 4.627627 4.294385 5.493419 5.571662 38 H 4.015975 2.897299 4.925027 5.070324 4.216759 39 H 3.351529 1.084177 6.603569 3.866747 2.148513 40 H 2.152476 3.866010 8.649054 1.083426 3.410674 41 H 3.841999 2.165488 8.915732 3.400197 1.084112 42 H 3.668789 4.780923 7.095505 4.354102 5.341669 43 H 7.573031 8.328269 2.219346 8.915065 9.581337 44 H 5.759223 4.866040 7.954527 6.319970 5.496428 45 H 9.244681 9.539160 2.743429 10.612916 10.879279 46 H 7.354776 6.618016 2.667357 8.608599 7.975695 47 H 11.249572 11.172438 4.654134 12.615850 12.549385 48 H 9.777735 8.828069 4.627650 11.004656 10.153461 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037191 8.844632 0.000000 24 C 7.818894 2.537353 9.797081 0.000000 25 C 2.088739 7.657308 5.589384 7.946463 0.000000 26 C 8.862961 3.025482 11.097318 1.402697 9.064236 27 C 7.984718 3.773955 9.757048 1.402233 7.758684 28 C 9.902646 4.408293 12.201455 2.424119 9.891038 29 C 9.122082 4.955587 10.990919 2.424830 8.704990 30 C 10.024522 5.215435 12.158398 2.801036 9.731473 31 C 11.252028 6.620272 13.428516 4.229535 10.809459 32 H 4.930822 4.211480 4.838608 5.685552 6.023369 33 H 3.202865 3.816506 6.126076 4.650529 3.870171 34 H 2.644789 4.594470 5.109626 6.045828 4.134127 35 H 6.391988 4.863348 5.725931 4.887789 6.513147 36 H 6.129248 5.779496 4.314438 6.389361 6.559636 37 H 6.991317 4.636317 5.930452 5.351443 7.578924 38 H 3.677034 5.657192 5.118489 5.617440 3.140620 39 H 4.676558 7.271155 3.372597 7.414517 4.264836 40 H 5.005807 8.508712 2.162030 9.979221 6.286144 41 H 5.754872 9.427746 2.144408 9.833100 5.510593 42 H 1.081211 6.934989 5.133598 8.207338 3.148502 43 H 7.603478 1.080668 9.816031 2.946978 8.462055 44 H 3.134424 8.477092 6.176305 8.510980 1.081432 45 H 9.013459 2.728763 11.340495 2.164408 9.441411 46 H 7.380046 4.038002 8.852414 2.146097 7.047857 47 H 10.755500 5.068601 13.191472 3.407417 10.804147 48 H 9.450348 5.897568 11.144756 3.408387 8.807527 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137918 8.072446 7.516549 8.388426 33 H 5.725526 4.967010 6.829000 6.204707 7.040133 34 H 7.068903 6.511105 8.290284 7.818779 8.626478 35 H 6.226420 4.672819 7.165448 5.859212 7.012548 36 H 7.684404 6.353342 8.742040 7.592869 8.706702 37 H 6.512753 5.538034 7.608104 6.788521 7.732857 38 H 6.938076 5.278525 7.794416 6.355126 7.544679 39 H 8.800228 7.018367 9.686720 8.094070 9.376967 40 H 11.145382 10.239278 12.382393 11.570187 12.582165 41 H 11.211809 9.487215 12.145804 10.566710 11.856789 42 H 9.183105 8.533731 10.303115 9.726986 10.555388 43 H 2.918084 4.319907 4.253430 5.319744 5.296388 44 H 9.627905 8.173492 10.343186 8.998773 10.058181 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357913 3.258343 0.000000 34 H 9.988511 2.601622 1.779663 0.000000 35 H 8.253807 3.058795 4.256969 4.739253 0.000000 36 H 9.985141 2.498108 4.714015 4.523972 1.776346 37 H 9.041016 2.475313 4.855036 4.871368 1.774353 38 H 8.712703 4.031751 2.592357 3.460473 3.481580 39 H 10.525760 4.311679 4.524648 4.584619 3.532021 40 H 13.939638 4.492692 6.144238 4.648627 6.441866 41 H 13.001243 5.798419 6.596811 6.120344 5.549352 42 H 11.829122 4.890916 3.587058 2.544328 6.824862 43 H 6.630530 5.144577 4.654972 5.374497 5.920465 44 H 11.039519 6.955052 4.764170 5.186305 7.108647 45 H 4.580028 6.837091 5.912221 7.075697 6.696520 46 H 4.596278 5.570193 4.496252 6.015876 3.807032 47 H 2.674027 8.950327 7.709054 9.123507 8.187715 48 H 2.674470 8.045956 6.706700 8.351620 6.071850 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980849 4.814775 0.000000 39 H 3.154013 4.697137 2.411793 0.000000 40 H 4.939447 6.139849 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298834 42 H 6.393118 7.164715 4.507245 5.345634 4.643427 43 H 6.815852 5.598361 6.650630 8.331589 9.348628 44 H 7.243034 8.325244 3.664403 4.647504 7.102011 45 H 7.999392 6.733028 7.454293 9.302715 11.181030 46 H 5.516830 4.916980 4.383115 6.004440 9.485089 47 H 9.730296 8.526095 8.819270 10.742551 13.283895 48 H 7.835119 7.195713 6.452914 8.072274 11.914039 41 42 43 44 45 41 H 0.000000 42 H 6.217964 0.000000 43 H 10.472931 7.598095 0.000000 44 H 5.773456 4.165658 9.284020 0.000000 45 H 11.648913 9.211034 2.254677 10.087563 0.000000 46 H 8.470168 7.992530 4.791077 7.437676 4.296215 47 H 13.195929 11.108682 4.702318 11.263268 2.453246 48 H 10.512143 10.144115 6.341850 8.983200 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758346 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496700886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3041 2006. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000003006 -0.000002154 2 9 0.000000397 -0.000002114 -0.000000442 3 9 -0.000000323 0.000001377 0.000000448 4 8 -0.000000276 0.000001318 0.000000566 5 7 -0.000000007 -0.000000949 0.000002963 6 7 0.000000207 -0.000000221 -0.000001459 7 7 -0.000000090 0.000000298 0.000003581 8 7 0.000000062 -0.000000997 0.000005129 9 7 -0.000000409 0.000002180 -0.000000802 10 6 0.000000017 0.000000050 0.000000240 11 6 0.000000091 -0.000000336 -0.000001448 12 6 0.000000215 -0.000001159 0.000001335 13 6 -0.000000180 0.000000429 0.000000076 14 6 -0.000000116 0.000000946 -0.000002639 15 6 0.000000189 -0.000000998 -0.000001403 16 6 0.000000112 -0.000000725 0.000000133 17 6 -0.000000328 0.000001879 0.000000697 18 6 0.000000152 -0.000001215 -0.000001667 19 6 0.000000195 -0.000000392 0.000000152 20 6 -0.000000498 0.000002226 0.000000678 21 6 0.000000321 -0.000001685 0.000003828 22 6 0.000000653 -0.000002575 -0.000001869 23 6 -0.000000218 0.000001122 0.000000259 24 6 0.000000226 -0.000000454 -0.000001399 25 6 -0.000000303 0.000000344 0.000005103 26 6 0.000000329 -0.000001298 -0.000001756 27 6 -0.000000201 0.000001102 -0.000001036 28 6 0.000000125 -0.000000664 -0.000001498 29 6 -0.000000326 0.000001767 -0.000000806 30 6 -0.000000140 0.000000926 -0.000001158 31 6 -0.000000335 0.000001579 -0.000000888 32 1 0.000000335 -0.000001226 -0.000001857 33 1 0.000000236 -0.000001370 0.000001378 34 1 0.000000427 -0.000002320 0.000000959 35 1 -0.000000315 0.000001924 -0.000002266 36 1 -0.000000210 0.000001494 -0.000002542 37 1 -0.000000043 0.000000675 -0.000003780 38 1 -0.000000345 0.000001490 0.000001754 39 1 -0.000000564 0.000002760 0.000000844 40 1 0.000000229 -0.000001300 -0.000000200 41 1 -0.000000713 0.000003373 0.000000930 42 1 0.000000448 -0.000002731 0.000003463 43 1 0.000000782 -0.000003586 -0.000002138 44 1 -0.000000380 0.000001143 0.000005842 45 1 0.000000550 -0.000002483 -0.000002118 46 1 -0.000000310 0.000001730 -0.000000763 47 1 0.000000318 -0.000001284 -0.000001803 48 1 -0.000000576 0.000002955 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005842 RMS 0.000001599 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 0.000000031 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= -6.82D-12 DEPred=-1.35D-11 R= 5.06D-01 Trust test= 5.06D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.89016306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47389 0.52611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63852 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 -0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 -0.00000 0.00000 -0.00000 1.85544 A18 1.91998 0.00000 -0.00000 0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 -0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 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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 0.000028 0.000004 NO Predicted change in Energy=-1.344650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702338 2.570470 2 9 0 -3.564998 -1.114170 1.737627 3 9 0 -6.999097 -1.095563 -1.435146 4 8 0 -0.862144 0.280409 -1.255497 5 7 0 -2.126947 2.034445 0.725076 6 7 0 1.548479 -1.023542 0.234885 7 7 0 -1.823590 2.734433 -0.388040 8 7 0 -3.505503 3.733556 0.729321 9 7 0 8.645252 0.941877 -1.674426 10 6 0 -1.552604 -0.212119 -0.136555 11 6 0 -0.885705 -1.564380 0.263643 12 6 0 -1.427510 0.802198 1.023171 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803192 -2.516048 -0.930987 15 6 0 0.477801 -1.384748 0.873811 16 6 0 -3.962325 -0.889771 0.466350 17 6 0 -3.505768 -0.248698 -1.770253 18 6 0 2.649115 -0.969161 1.059426 19 6 0 -5.297604 -1.112381 0.175625 20 6 0 -4.837412 -0.458853 -2.113369 21 6 0 -3.131512 2.640541 1.374634 22 6 0 2.401410 -1.305539 2.367209 23 6 0 -5.712467 -0.887614 -1.128196 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680137 3.741451 -0.342075 26 6 0 5.121813 -0.587516 1.254830 27 6 0 4.012591 -0.151036 -0.844323 28 6 0 6.331140 -0.200194 0.703335 29 6 0 5.217098 0.237934 -1.407366 30 6 0 6.385647 0.216271 -0.634572 31 6 0 7.631336 0.616217 -1.208081 32 1 0 -1.529125 -2.009809 1.028754 33 1 0 -0.369368 1.031722 1.173161 34 1 0 -1.842808 0.403441 1.948684 35 1 0 -0.146163 -2.103350 -1.697946 36 1 0 -1.793760 -2.677185 -1.363969 37 1 0 -0.405025 -3.482873 -0.612481 38 1 0 -1.058665 1.234924 -1.317602 39 1 0 -2.798055 0.078639 -2.523534 40 1 0 -5.985817 -1.448921 0.941729 41 1 0 -5.195621 -0.296158 -3.123575 42 1 0 -3.545605 2.261302 2.298605 43 1 0 3.084232 -1.338173 3.204187 44 1 0 -2.700294 4.504342 -1.108290 45 1 0 5.100818 -0.914040 2.289268 46 1 0 3.102719 -0.136445 -1.433690 47 1 0 7.236265 -0.220331 1.300808 48 1 0 5.259444 0.559885 -2.442481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063950 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119716 4.806280 7 N 5.921069 4.728923 6.523126 2.774725 1.349457 8 N 7.144559 4.951835 6.341175 4.780280 2.188015 9 N 9.346242 12.843661 15.778278 9.539582 11.090157 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661513 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945898 3.797042 6.067252 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127379 5.861579 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124445 5.184323 6.609311 25 C 7.062641 5.355856 6.576087 4.014754 2.087749 26 C 4.699993 8.716143 12.426204 6.546967 7.726568 27 C 4.971360 8.063122 11.067902 4.911033 6.703228 28 C 6.074220 9.991929 13.530336 7.470699 8.748332 29 C 6.288586 9.425729 12.288791 6.081287 7.855556 30 C 6.761532 10.315655 13.472683 7.274623 8.810145 31 C 8.186046 11.705952 14.731982 8.500248 10.048510 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267975 3.890441 7.435181 2.589533 2.072515 34 H 3.397284 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931623 2.527982 5.188052 36 H 4.785275 3.898743 5.440783 3.102747 5.164744 37 H 3.825527 4.595562 7.061007 3.845090 5.932526 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850914 3.421825 6.093935 4.874068 2.130738 43 H 2.446363 6.812726 11.102063 6.171100 6.684081 44 H 7.997372 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685662 12.661444 7.039104 7.961210 46 H 4.901271 7.447929 10.147246 3.990697 6.059905 47 H 6.773856 10.846983 14.522293 8.507037 9.648069 48 H 7.112381 9.906893 12.410763 6.241865 8.171078 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698818 12.696941 0.000000 10 C 3.226933 2.969654 4.486859 10.377525 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428666 1.545785 13 C 4.666532 3.410018 4.383516 11.818153 1.533410 14 C 3.019469 5.376203 7.008328 10.088759 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918547 2.574774 17 C 5.492392 3.693143 4.701725 12.209584 2.546597 18 C 1.376308 5.984719 7.752666 6.861463 4.433726 19 C 6.846916 5.213873 5.196279 14.214285 3.864318 20 C 6.827355 4.717728 5.237476 13.562335 3.841697 21 C 6.052012 2.196928 1.323246 12.283094 3.593648 22 C 2.313833 6.462461 7.935161 7.769895 4.806103 23 C 7.389033 5.365671 5.447593 14.484112 4.329446 24 C 2.452421 6.704196 8.605406 5.392099 5.544177 25 C 6.396814 1.322826 1.352472 11.742112 4.116343 26 C 3.741540 7.872293 9.663250 4.830549 6.828230 27 C 2.828038 6.526495 8.607447 4.831675 5.610353 28 C 4.875571 8.735145 10.594083 3.509015 7.928365 29 C 4.212727 7.539418 9.636834 3.509857 6.902635 30 C 5.068657 8.590314 10.586139 2.591064 7.965386 31 C 6.463134 9.723936 11.726061 1.162565 9.283268 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963547 2.729713 4.163201 9.454110 2.159293 34 H 4.058845 3.300632 3.916767 11.109287 2.193480 35 H 2.788123 5.285240 7.158649 9.303921 2.827150 36 H 4.057269 5.498995 6.957696 11.052917 2.764282 37 H 3.253078 6.381034 7.968076 10.129840 3.498754 38 H 3.782603 1.922947 4.052168 9.714896 1.932041 39 H 5.264602 3.544455 4.943679 11.507191 2.708017 40 H 7.579327 6.049204 5.749360 15.054181 4.727129 41 H 7.569097 5.295114 5.825796 13.971490 4.711786 42 H 6.403033 3.226026 2.152159 12.889641 4.002482 43 H 3.357720 7.319627 8.675944 7.741087 5.824844 44 H 7.100260 2.102367 2.149252 11.905170 4.950400 45 H 4.105069 8.272047 9.904663 5.631901 7.116554 46 H 2.446782 5.796883 7.957646 5.651584 4.833252 47 H 5.842281 9.678007 11.460602 3.491130 8.905633 48 H 4.842188 7.688872 9.846664 3.492782 7.233069 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429633 22 C 3.911152 4.572704 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568915 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699150 8.332879 6.603236 4.727326 27 C 5.217128 5.830170 7.057431 5.365870 4.119317 28 C 7.357797 7.829670 9.436959 7.676776 5.974430 29 C 6.579119 7.097656 8.327154 6.637413 5.504344 30 C 7.539898 8.008548 9.439468 7.696288 6.304057 31 C 8.914087 9.331440 10.738665 9.001618 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613511 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353310 6.867864 8.598607 6.913307 4.857713 46 H 4.563711 5.238339 6.214065 4.601235 3.711201 47 H 8.297504 8.728325 10.419851 8.653560 6.871320 48 H 7.042617 7.535570 8.578706 6.964304 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286967 6.822387 4.495999 4.968149 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792710 1.469597 9.263346 9.160904 25 C 4.872963 4.317713 7.249482 5.538848 5.043200 26 C 9.123301 9.148829 2.509596 10.488300 10.514157 27 C 8.115594 7.575790 2.480454 9.415105 8.945825 28 C 10.319258 10.143261 3.778282 11.676397 11.521167 29 C 9.436330 8.743962 3.759877 10.718590 10.103322 30 C 10.464984 9.967249 4.270427 11.786437 11.340180 31 C 11.810364 11.184775 5.698906 13.117171 12.547709 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780397 4.168581 5.119715 35 H 4.551927 3.838216 4.086938 5.570425 4.988463 36 H 3.353743 2.998931 5.341285 4.134717 3.840106 37 H 4.532377 4.627627 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668797 4.780930 7.095492 4.354111 5.341678 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759224 4.866043 7.954521 6.319971 5.496432 45 H 9.244684 9.539167 2.743428 10.612917 10.879284 46 H 7.354760 6.618004 2.667358 8.608588 7.975688 47 H 11.249573 11.172443 4.654133 12.615850 12.549390 48 H 9.777720 8.828059 4.627650 11.004645 10.153454 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818874 2.537353 9.797080 0.000000 25 C 2.088739 7.657313 5.589388 7.946445 0.000000 26 C 8.862962 3.025482 11.097320 1.402697 9.064242 27 C 7.984665 3.773953 9.757043 1.402233 7.758628 28 C 9.902636 4.408293 12.201456 2.424119 9.891034 29 C 9.122024 4.955585 10.990914 2.424830 8.704929 30 C 10.024486 5.215434 12.158396 2.801036 9.731438 31 C 11.251987 6.620270 13.428513 4.229534 10.809418 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816510 6.126076 4.650511 3.870171 34 H 2.644789 4.594471 5.109626 6.045813 4.134127 35 H 6.391991 4.863344 5.725938 4.887793 6.513148 36 H 6.129253 5.779494 4.314443 6.389366 6.559636 37 H 6.991320 4.636314 5.930453 5.351455 7.578925 38 H 3.677035 5.657200 5.118488 5.617434 3.140621 39 H 4.676564 7.271159 3.372597 7.414518 4.264839 40 H 5.005813 8.508709 2.162030 9.979217 6.286146 41 H 5.754879 9.427749 2.144408 9.833103 5.510598 42 H 1.081211 6.934987 5.133608 8.207316 3.148502 43 H 7.603480 1.080668 9.816031 2.946978 8.462062 44 H 3.134424 8.477098 6.176308 8.510963 1.081432 45 H 9.013483 2.728764 11.340498 2.164408 9.441442 46 H 7.379971 4.038001 8.852406 2.146097 7.047774 47 H 10.755503 5.068601 13.191474 3.407417 10.804157 48 H 9.450272 5.897566 11.144749 3.408387 8.807440 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725528 4.966963 6.828994 6.204661 7.040105 34 H 7.068903 6.511070 8.290277 7.818743 8.626455 35 H 6.226413 4.672840 7.165445 5.859233 7.012556 36 H 7.684399 6.353359 8.742038 7.592887 8.706711 37 H 6.512748 5.538070 7.608105 6.788557 7.732876 38 H 6.938084 5.278495 7.794419 6.355096 7.544665 39 H 8.800233 7.018361 9.686724 8.094064 9.376967 40 H 11.145381 10.239270 12.382390 11.570178 12.582159 41 H 11.211814 9.487213 12.145809 10.566709 11.856791 42 H 9.183102 8.533680 10.303103 9.726931 10.555351 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627913 8.173435 10.343183 8.998709 10.058145 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357883 3.258344 0.000000 34 H 9.988486 2.601623 1.779663 0.000000 35 H 8.253817 3.058795 4.256965 4.739253 0.000000 36 H 9.985151 2.498109 4.714013 4.523973 1.776346 37 H 9.041038 2.475312 4.855034 4.871368 1.774353 38 H 8.712687 4.031751 2.592359 3.460473 3.481579 39 H 10.525759 4.311676 4.524648 4.584619 3.532025 40 H 13.939632 4.492691 6.144238 4.648626 6.441873 41 H 13.001245 5.798417 6.596812 6.120344 5.549359 42 H 11.829081 4.890920 3.587056 2.544329 6.824867 43 H 6.630528 5.144576 4.654978 5.374499 5.920461 44 H 11.039476 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837087 5.912243 7.075712 6.696502 46 H 4.596278 5.570198 4.496184 6.015827 3.807070 47 H 2.674027 8.950325 7.709058 9.123509 8.187706 48 H 2.674470 8.045960 6.706640 8.351574 6.071881 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393126 7.164720 4.507247 5.345640 4.643436 43 H 6.815850 5.598357 6.650639 8.331593 9.348624 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999377 6.733005 7.454314 9.302724 11.181031 46 H 5.516859 4.917035 4.383064 6.004428 9.485078 47 H 9.730289 8.526087 8.819280 10.742558 13.283894 48 H 7.835145 7.195762 6.452870 8.072264 11.914028 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598094 0.000000 44 H 5.773460 4.165658 9.284028 0.000000 45 H 11.648919 9.211054 2.254681 10.087597 0.000000 46 H 8.470164 7.992460 4.791074 7.437591 4.296215 47 H 13.195936 11.108682 4.702318 11.263281 2.453246 48 H 10.512140 10.144042 6.341847 8.983108 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499655663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3443 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2921 1151. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000002928 -0.000002003 2 9 0.000000445 -0.000002134 -0.000000317 3 9 -0.000000274 0.000001391 0.000000438 4 8 -0.000000286 0.000001363 0.000000622 5 7 -0.000000020 -0.000000913 0.000003050 6 7 0.000000058 -0.000000248 -0.000001480 7 7 -0.000000079 0.000000390 0.000003532 8 7 0.000000061 -0.000001098 0.000005252 9 7 -0.000000380 0.000002168 -0.000000806 10 6 -0.000000045 0.000000073 0.000000206 11 6 0.000000082 -0.000000356 -0.000001518 12 6 0.000000241 -0.000001298 0.000001331 13 6 -0.000000078 0.000000418 0.000000301 14 6 -0.000000126 0.000001021 -0.000002597 15 6 0.000000265 -0.000000996 -0.000001584 16 6 0.000000082 -0.000000672 -0.000000121 17 6 -0.000000362 0.000001889 0.000000644 18 6 0.000000211 -0.000001167 -0.000001593 19 6 0.000000095 -0.000000393 0.000000016 20 6 -0.000000494 0.000002230 0.000000668 21 6 0.000000194 -0.000001639 0.000003814 22 6 0.000000552 -0.000002666 -0.000001863 23 6 -0.000000226 0.000001063 0.000000447 24 6 0.000000156 -0.000000447 -0.000001459 25 6 -0.000000221 0.000000335 0.000004961 26 6 0.000000403 -0.000001270 -0.000001697 27 6 -0.000000149 0.000001092 -0.000001082 28 6 0.000000202 -0.000000542 -0.000001760 29 6 -0.000000132 0.000001741 -0.000000726 30 6 -0.000000066 0.000000935 -0.000001159 31 6 -0.000000599 0.000001512 -0.000000787 32 1 0.000000310 -0.000001251 -0.000001844 33 1 0.000000246 -0.000001367 0.000001363 34 1 0.000000436 -0.000002299 0.000000973 35 1 -0.000000321 0.000001907 -0.000002264 36 1 -0.000000213 0.000001477 -0.000002548 37 1 -0.000000024 0.000000663 -0.000003787 38 1 -0.000000341 0.000001462 0.000001753 39 1 -0.000000572 0.000002778 0.000000815 40 1 0.000000271 -0.000001293 -0.000000209 41 1 -0.000000702 0.000003381 0.000000931 42 1 0.000000480 -0.000002750 0.000003426 43 1 0.000000776 -0.000003586 -0.000002133 44 1 -0.000000389 0.000001157 0.000005851 45 1 0.000000534 -0.000002463 -0.000002080 46 1 -0.000000342 0.000001694 -0.000000764 47 1 0.000000261 -0.000001267 -0.000001792 48 1 -0.000000594 0.000002901 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000042 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -5.91D-12 DEPred=-1.34D-11 R= 4.40D-01 Trust test= 4.40D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.71035146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44357 0.55643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.887959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702335 2.570469 2 9 0 -3.564998 -1.114176 1.737624 3 9 0 -6.999096 -1.095562 -1.435151 4 8 0 -0.862144 0.280415 -1.255495 5 7 0 -2.126951 2.034444 0.725083 6 7 0 1.548480 -1.023540 0.234883 7 7 0 -1.823594 2.734436 -0.388030 8 7 0 -3.505509 3.733553 0.729332 9 7 0 8.645256 0.941864 -1.674430 10 6 0 -1.552605 -0.212116 -0.136554 11 6 0 -0.885704 -1.564378 0.263640 12 6 0 -1.427513 0.802198 1.023174 13 6 0 -3.028601 -0.454409 -0.474304 14 6 0 -0.803190 -2.516043 -0.930993 15 6 0 0.477801 -1.384746 0.873808 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505767 -0.248693 -1.770254 18 6 0 2.649116 -0.969159 1.059424 19 6 0 -5.297604 -1.112384 0.175621 20 6 0 -4.837411 -0.458848 -2.113371 21 6 0 -3.131518 2.640536 1.374642 22 6 0 2.401409 -1.305537 2.367208 23 6 0 -5.712466 -0.887613 -1.128199 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680142 3.741452 -0.342063 26 6 0 5.121811 -0.587493 1.254836 27 6 0 4.012597 -0.151061 -0.844332 28 6 0 6.331138 -0.200174 0.703340 29 6 0 5.217105 0.237905 -1.407375 30 6 0 6.385650 0.216264 -0.634575 31 6 0 7.631339 0.616207 -1.208084 32 1 0 -1.529124 -2.009810 1.028750 33 1 0 -0.369370 1.031723 1.173166 34 1 0 -1.842811 0.403437 1.948687 35 1 0 -0.146162 -2.103342 -1.697950 36 1 0 -1.793758 -2.677180 -1.363974 37 1 0 -0.405022 -3.482868 -0.612489 38 1 0 -1.058666 1.234931 -1.317597 39 1 0 -2.798055 0.078648 -2.523533 40 1 0 -5.985817 -1.448927 0.941724 41 1 0 -5.195620 -0.296150 -3.123576 42 1 0 -3.545610 2.261294 2.298611 43 1 0 3.084232 -1.338172 3.204186 44 1 0 -2.700300 4.504346 -1.108275 45 1 0 5.100812 -0.913995 2.289281 46 1 0 3.102729 -0.136488 -1.433704 47 1 0 7.236260 -0.220294 1.300819 48 1 0 5.259455 0.559836 -2.442496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600764 4.267208 6.291880 0.000000 5 N 5.063946 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119717 4.806284 7 N 5.921065 4.728923 6.523126 2.774725 1.349457 8 N 7.144555 4.951835 6.341174 4.780280 2.188015 9 N 9.346242 12.843665 15.778280 9.539585 11.090169 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387395 5.651923 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133426 4.649722 21 C 5.945894 3.797042 6.067251 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127378 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631324 11.124446 5.184324 6.609315 25 C 7.062636 5.355856 6.576086 4.014754 2.087749 26 C 4.699993 8.716141 12.426203 6.546964 7.726560 27 C 4.971360 8.063128 11.067905 4.911042 6.703249 28 C 6.074220 9.991929 13.530336 7.470697 8.748329 29 C 6.288586 9.425735 12.288794 6.081295 7.855577 30 C 6.761532 10.315658 13.472685 7.274626 8.810155 31 C 8.186046 11.705955 14.731984 8.500251 10.048521 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267971 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946722 6.931622 2.527982 5.188052 36 H 4.785276 3.898741 5.440783 3.102747 5.164744 37 H 3.825530 4.595561 7.061006 3.845090 5.932526 38 H 5.197541 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850910 3.421824 6.093933 4.874068 2.130738 43 H 2.446362 6.812725 11.102063 6.171099 6.684079 44 H 7.997368 6.357251 7.067211 4.608913 3.128953 45 H 4.430974 8.685658 12.661442 7.039098 7.961191 46 H 4.901271 7.447938 10.147250 3.990713 6.059939 47 H 6.773856 10.846980 14.522292 8.507032 9.648058 48 H 7.112382 9.906901 12.410768 6.241877 8.171109 6 7 8 9 10 6 N 0.000000 7 N 5.087366 0.000000 8 N 6.958249 2.252903 0.000000 9 N 7.607399 10.698830 12.696957 0.000000 10 C 3.226934 2.969654 4.486858 10.377529 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579282 2.425268 3.605171 10.428674 1.545785 13 C 4.666533 3.410018 4.383516 11.818156 1.533410 14 C 3.019468 5.376204 7.008327 10.088754 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653276 12.918550 2.574774 17 C 5.492393 3.693143 4.701724 12.209586 2.546597 18 C 1.376308 5.984720 7.752669 6.861463 4.433727 19 C 6.846917 5.213873 5.196278 14.214288 3.864318 20 C 6.827356 4.717728 5.237475 13.562337 3.841697 21 C 6.052016 2.196928 1.323246 12.283108 3.593648 22 C 2.313833 6.462459 7.935159 7.769895 4.806102 23 C 7.389034 5.365670 5.447592 14.484114 4.329446 24 C 2.452421 6.704200 8.605411 5.392099 5.544179 25 C 6.396817 1.322826 1.352472 11.742127 4.116343 26 C 3.741541 7.872285 9.663242 4.830548 6.828228 27 C 2.828038 6.526518 8.607472 4.831674 5.610361 28 C 4.875571 8.735141 10.594079 3.509015 7.928364 29 C 4.212726 7.539441 9.636860 3.509857 6.902643 30 C 5.068657 8.590324 10.586151 2.591064 7.965389 31 C 6.463134 9.723948 11.726075 1.162565 9.283271 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963551 2.729713 4.163201 9.454119 2.159293 34 H 4.058847 3.300632 3.916767 11.109294 2.193480 35 H 2.788122 5.285240 7.158649 9.303916 2.827150 36 H 4.057268 5.498995 6.957695 11.052913 2.764282 37 H 3.253076 6.381034 7.968076 10.129832 3.498754 38 H 3.782605 1.922947 4.052169 9.714903 1.932041 39 H 5.264603 3.544454 4.943678 11.507193 2.708017 40 H 7.579328 6.049204 5.749359 15.054183 4.727129 41 H 7.569098 5.295113 5.825794 13.971491 4.711786 42 H 6.403036 3.226026 2.152159 12.889654 4.002481 43 H 3.357720 7.319625 8.675942 7.741088 5.824843 44 H 7.100263 2.102367 2.149252 11.905186 4.950400 45 H 4.105071 8.272028 9.904640 5.631900 7.116548 46 H 2.446780 5.796921 7.957685 5.651584 4.833265 47 H 5.842282 9.677995 11.460589 3.491130 8.905630 48 H 4.842187 7.688908 9.846704 3.492782 7.233080 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568919 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166604 6.699145 8.332877 6.603241 4.727327 27 C 5.217128 5.830187 7.057437 5.365861 4.119316 28 C 7.357798 7.829668 9.436959 7.676779 5.974430 29 C 6.579118 7.097671 8.327159 6.637404 5.504343 30 C 7.539898 8.008555 9.439471 7.696284 6.304057 31 C 8.914087 9.331447 10.738667 9.001614 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915534 6.385464 5.613511 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353313 6.867850 8.598603 6.913317 4.857715 46 H 4.563710 5.238365 6.214075 4.601218 3.711200 47 H 8.297505 8.728317 10.419848 8.653566 6.871321 48 H 7.042616 7.535592 8.578714 6.964291 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286966 6.822389 4.495997 4.968147 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792711 1.469597 9.263347 9.160905 25 C 4.872963 4.317713 7.249484 5.538847 5.043199 26 C 9.123300 9.148828 2.509596 10.488299 10.514155 27 C 8.115600 7.575795 2.480455 9.415110 8.945828 28 C 10.319258 10.143260 3.778283 11.676397 11.521166 29 C 9.436336 8.743967 3.759877 10.718594 10.103326 30 C 10.464986 9.967251 4.270427 11.786439 11.340182 31 C 11.810366 11.184777 5.698906 13.117173 12.547710 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988462 36 H 3.353742 2.998931 5.341285 4.134716 3.840107 37 H 4.532376 4.627627 4.294389 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668796 4.780929 7.095495 4.354110 5.341676 43 H 7.573030 8.328271 2.219346 8.915063 9.581338 44 H 5.759224 4.866043 7.954523 6.319971 5.496431 45 H 9.244680 9.539164 2.743429 10.612915 10.879282 46 H 7.354769 6.618012 2.667357 8.608594 7.975694 47 H 11.249571 11.172441 4.654134 12.615848 12.549388 48 H 9.777728 8.828066 4.627650 11.004651 10.153460 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818879 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589387 7.946451 0.000000 26 C 8.862954 3.025482 11.097319 1.402697 9.064233 27 C 7.984688 3.773954 9.757046 1.402233 7.758653 28 C 9.902632 4.408293 12.201455 2.424119 9.891029 29 C 9.122048 4.955586 10.990917 2.424830 8.704955 30 C 10.024496 5.215434 12.158398 2.801036 9.731449 31 C 11.251999 6.620271 13.428515 4.229534 10.809432 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202863 3.816509 6.126076 4.650516 3.870171 34 H 2.644789 4.594470 5.109626 6.045817 4.134127 35 H 6.391991 4.863345 5.725938 4.887792 6.513148 36 H 6.129252 5.779495 4.314442 6.389365 6.559636 37 H 6.991320 4.636316 5.930453 5.351452 7.578925 38 H 3.677035 5.657198 5.118488 5.617437 3.140621 39 H 4.676562 7.271158 3.372597 7.414519 4.264839 40 H 5.005812 8.508709 2.162030 9.979218 6.286146 41 H 5.754877 9.427748 2.144408 9.833103 5.510597 42 H 1.081211 6.934986 5.133606 8.207321 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462060 44 H 3.134424 8.477096 6.176307 8.510968 1.081432 45 H 9.013462 2.728764 11.340496 2.164408 9.441420 46 H 7.380007 4.038002 8.852412 2.146097 7.047815 47 H 10.755492 5.068601 13.191473 3.407417 10.804144 48 H 9.450306 5.897567 11.144754 3.408387 8.807480 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516551 8.388427 33 H 5.725521 4.966983 6.828991 6.204679 7.040114 34 H 7.068898 6.511085 8.290275 7.818757 8.626462 35 H 6.226418 4.672830 7.165448 5.859223 7.012553 36 H 7.684403 6.353351 8.742041 7.592879 8.706708 37 H 6.512755 5.538054 7.608109 6.788542 7.732871 38 H 6.938078 5.278510 7.794416 6.355110 7.544670 39 H 8.800232 7.018366 9.686723 8.094069 9.376968 40 H 11.145380 10.239274 12.382390 11.570183 12.582161 41 H 11.211813 9.487217 12.145808 10.566712 11.856792 42 H 9.183095 8.533701 10.303100 9.726953 10.555362 43 H 2.918084 4.319906 4.253430 5.319743 5.296387 44 H 9.627904 8.173461 10.343178 8.998738 10.058157 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357892 3.258344 0.000000 34 H 9.988493 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256966 4.739253 0.000000 36 H 9.985147 2.498109 4.714013 4.523973 1.776346 37 H 9.041031 2.475312 4.855035 4.871368 1.774353 38 H 8.712693 4.031751 2.592358 3.460473 3.481580 39 H 10.525761 4.311677 4.524648 4.584619 3.532025 40 H 13.939634 4.492691 6.144238 4.648626 6.441872 41 H 13.001246 5.798417 6.596812 6.120344 5.549359 42 H 11.829093 4.890919 3.587056 2.544328 6.824866 43 H 6.630529 5.144576 4.654977 5.374497 5.920462 44 H 11.039491 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837089 5.912226 7.075699 6.696513 46 H 4.596277 5.570196 4.496216 6.015850 3.807050 47 H 2.674027 8.950326 7.709050 9.123502 8.187712 48 H 2.674469 8.045958 6.706666 8.351594 6.071866 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154009 4.697137 2.411792 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345639 4.643435 43 H 6.815850 5.598358 6.650637 8.331592 9.348624 44 H 7.243032 8.325244 3.664403 4.647506 7.102012 45 H 7.999387 6.733021 7.454302 9.302720 11.181028 46 H 5.516844 4.917008 4.383090 6.004437 9.485084 47 H 9.730295 8.526096 8.819273 10.742555 13.283892 48 H 7.835132 7.195740 6.452891 8.072272 11.914034 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598093 0.000000 44 H 5.773459 4.165658 9.284026 0.000000 45 H 11.648917 9.211035 2.254678 10.087574 0.000000 46 H 8.470169 7.992493 4.791076 7.437633 4.296215 47 H 13.195934 11.108672 4.702318 11.263266 2.453246 48 H 10.512145 10.144074 6.341849 8.983151 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498274508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2529 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000002946 -0.000002036 2 9 0.000000426 -0.000002120 -0.000000384 3 9 -0.000000292 0.000001389 0.000000444 4 8 -0.000000298 0.000001393 0.000000612 5 7 0.000000157 -0.000000936 0.000002833 6 7 0.000000102 -0.000000244 -0.000001402 7 7 -0.000000221 0.000000345 0.000003702 8 7 0.000000021 -0.000000895 0.000005121 9 7 -0.000000393 0.000002174 -0.000000798 10 6 -0.000000011 0.000000101 0.000000217 11 6 0.000000140 -0.000000355 -0.000001475 12 6 0.000000196 -0.000001205 0.000001356 13 6 -0.000000094 0.000000422 0.000000235 14 6 -0.000000123 0.000001015 -0.000002594 15 6 0.000000218 -0.000001011 -0.000001580 16 6 0.000000171 -0.000000694 0.000000048 17 6 -0.000000407 0.000001884 0.000000601 18 6 0.000000316 -0.000001146 -0.000001624 19 6 0.000000068 -0.000000402 0.000000052 20 6 -0.000000442 0.000002237 0.000000676 21 6 0.000000265 -0.000001727 0.000003825 22 6 0.000000599 -0.000002631 -0.000001968 23 6 -0.000000236 0.000001088 0.000000337 24 6 0.000000131 -0.000000462 -0.000001434 25 6 -0.000000178 0.000000250 0.000004993 26 6 0.000000257 -0.000001301 -0.000001751 27 6 -0.000000207 0.000001056 -0.000000940 28 6 0.000000160 -0.000000647 -0.000001504 29 6 -0.000000390 0.000001757 -0.000000851 30 6 -0.000000142 0.000000910 -0.000001098 31 6 -0.000000244 0.000001620 -0.000000953 32 1 0.000000294 -0.000001248 -0.000001848 33 1 0.000000226 -0.000001385 0.000001360 34 1 0.000000433 -0.000002313 0.000000977 35 1 -0.000000318 0.000001911 -0.000002269 36 1 -0.000000225 0.000001476 -0.000002554 37 1 -0.000000025 0.000000661 -0.000003787 38 1 -0.000000335 0.000001431 0.000001754 39 1 -0.000000580 0.000002764 0.000000831 40 1 0.000000253 -0.000001295 -0.000000191 41 1 -0.000000699 0.000003373 0.000000950 42 1 0.000000432 -0.000002777 0.000003526 43 1 0.000000773 -0.000003587 -0.000002129 44 1 -0.000000400 0.000001156 0.000005862 45 1 0.000000557 -0.000002480 -0.000002116 46 1 -0.000000312 0.000001726 -0.000000762 47 1 0.000000318 -0.000001282 -0.000001800 48 1 -0.000000567 0.000002952 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000017 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.27D-11 DEPred=-9.89D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.53305549D-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= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 -0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 -0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 -0.72787 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 -0.00000 0.00000 0.00000 0.00000 1.09877 D12 -3.12427 0.00000 0.00000 0.00000 0.00000 -3.12427 D13 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 D14 -2.08959 -0.00000 0.00000 0.00000 0.00000 -2.08959 D15 -0.02944 0.00000 0.00000 0.00000 0.00000 -0.02944 D16 -0.00569 -0.00000 0.00000 0.00000 0.00000 -0.00569 D17 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D18 -3.10441 0.00000 0.00000 -0.00000 -0.00000 -3.10441 D19 0.04457 0.00000 0.00000 -0.00000 -0.00000 0.04456 D20 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D21 -3.12261 0.00000 0.00000 0.00000 0.00000 -3.12261 D22 0.00356 0.00000 0.00000 -0.00000 -0.00000 0.00356 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13490 D24 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D25 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D26 0.00806 0.00000 0.00000 -0.00000 -0.00000 0.00806 D27 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D28 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D30 -0.92046 0.00000 0.00000 0.00000 0.00000 -0.92045 D31 1.24678 -0.00000 0.00000 0.00000 0.00000 1.24679 D32 -2.98774 0.00000 0.00000 0.00000 0.00000 -2.98774 D33 -2.99102 0.00000 0.00000 0.00000 0.00000 -2.99102 D34 -0.82378 -0.00000 0.00000 0.00000 0.00000 -0.82378 D35 1.22488 0.00000 0.00000 0.00000 0.00000 1.22488 D36 1.17607 0.00000 0.00000 0.00000 0.00000 1.17607 D37 -2.93987 -0.00000 0.00000 0.00000 0.00000 -2.93987 D38 -0.89121 0.00000 0.00000 0.00000 0.00000 -0.89121 D39 1.16809 -0.00000 0.00000 -0.00000 -0.00000 1.16809 D40 -0.91639 0.00000 0.00000 -0.00000 -0.00000 -0.91639 D41 -3.01735 -0.00000 0.00000 -0.00000 -0.00000 -3.01735 D42 -3.06381 -0.00000 0.00000 -0.00000 -0.00000 -3.06381 D43 1.13490 0.00000 0.00000 -0.00000 -0.00000 1.13490 D44 -0.96607 -0.00000 0.00000 -0.00000 -0.00000 -0.96607 D45 -0.95781 -0.00000 0.00000 -0.00000 -0.00000 -0.95781 D46 -3.04228 -0.00000 0.00000 -0.00000 -0.00000 -3.04228 D47 1.13994 -0.00000 0.00000 -0.00000 -0.00000 1.13994 D48 -3.09302 0.00000 0.00000 0.00000 0.00000 -3.09302 D49 0.05329 0.00000 0.00000 0.00000 0.00000 0.05329 D50 1.12966 0.00000 0.00000 0.00000 0.00000 1.12966 D51 -2.00721 0.00000 0.00000 0.00000 0.00000 -2.00721 D52 -0.98315 -0.00000 0.00000 0.00000 0.00000 -0.98315 D53 2.16317 -0.00000 0.00000 0.00000 0.00000 2.16317 D54 1.12620 0.00000 0.00000 0.00000 0.00000 1.12620 D55 -0.97610 0.00000 0.00000 0.00000 0.00000 -0.97610 D56 -3.06537 0.00000 0.00000 0.00000 0.00000 -3.06537 D57 -1.06867 -0.00000 0.00000 0.00000 0.00000 -1.06867 D58 3.11222 -0.00000 0.00000 0.00000 0.00000 3.11222 D59 1.02295 -0.00000 0.00000 0.00000 0.00000 1.02295 D60 -3.11750 0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06339 0.00000 0.00000 0.00000 0.00000 1.06339 D62 -1.02588 0.00000 0.00000 0.00000 0.00000 -1.02588 D63 1.92459 0.00000 0.00000 0.00001 0.00001 1.92460 D64 -1.24467 0.00000 0.00000 0.00001 0.00001 -1.24466 D65 -2.17972 0.00000 0.00000 0.00001 0.00001 -2.17971 D66 0.93420 0.00000 0.00000 0.00001 0.00001 0.93421 D67 -0.11355 0.00000 0.00000 0.00001 0.00001 -0.11354 D68 3.00038 0.00000 0.00000 0.00001 0.00001 3.00039 D69 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D70 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D72 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D73 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13870 0.00000 0.00000 0.00000 0.00000 -3.13870 D78 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D79 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 0.00000 0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D86 -3.13672 0.00000 0.00000 0.00000 0.00000 -3.13672 D87 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D88 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D89 -3.05756 0.00000 0.00000 0.00004 0.00004 -3.05752 D90 0.08451 0.00000 0.00000 0.00004 0.00004 0.08455 D91 0.08757 0.00000 0.00000 0.00004 0.00004 0.08761 D92 -3.05355 0.00000 0.00000 0.00004 0.00004 -3.05351 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D101 -3.13732 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 0.00001 0.00001 0.01068 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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=-4.597862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702348 2.570470 2 9 0 -3.564996 -1.114164 1.737631 3 9 0 -6.999100 -1.095561 -1.435138 4 8 0 -0.862144 0.280399 -1.255503 5 7 0 -2.126941 2.034445 0.725067 6 7 0 1.548477 -1.023543 0.234886 7 7 0 -1.823584 2.734429 -0.388052 8 7 0 -3.505490 3.733561 0.729309 9 7 0 8.645246 0.941897 -1.674418 10 6 0 -1.552604 -0.212122 -0.136557 11 6 0 -0.885706 -1.564384 0.263645 12 6 0 -1.427506 0.802198 1.023165 13 6 0 -3.028601 -0.454414 -0.474303 14 6 0 -0.803195 -2.516056 -0.930983 15 6 0 0.477799 -1.384752 0.873812 16 6 0 -3.962325 -0.889768 0.466354 17 6 0 -3.505769 -0.248704 -1.770253 18 6 0 2.649114 -0.969165 1.059426 19 6 0 -5.297605 -1.112377 0.175631 20 6 0 -4.837415 -0.458857 -2.113366 21 6 0 -3.131502 2.640547 1.374625 22 6 0 2.401410 -1.305547 2.367210 23 6 0 -5.712469 -0.887613 -1.128190 24 6 0 3.944250 -0.567406 0.492923 25 6 0 -2.680127 3.741449 -0.342089 26 6 0 5.121815 -0.587537 1.254825 27 6 0 4.012584 -0.151010 -0.844314 28 6 0 6.331140 -0.200210 0.703332 29 6 0 5.217089 0.237965 -1.407355 30 6 0 6.385643 0.216281 -0.634567 31 6 0 7.631330 0.616233 -1.208075 32 1 0 -1.529127 -2.009810 1.028757 33 1 0 -0.369363 1.031720 1.173153 34 1 0 -1.842804 0.403445 1.948680 35 1 0 -0.146164 -2.103361 -1.697942 36 1 0 -1.793763 -2.677191 -1.363965 37 1 0 -0.405031 -3.482880 -0.612473 38 1 0 -1.058663 1.234915 -1.317610 39 1 0 -2.798057 0.078629 -2.523535 40 1 0 -5.985818 -1.448912 0.941738 41 1 0 -5.195625 -0.296166 -3.123572 42 1 0 -3.545593 2.261314 2.298598 43 1 0 3.084233 -1.338181 3.204186 44 1 0 -2.700283 4.504338 -1.108306 45 1 0 5.100823 -0.914084 2.289256 46 1 0 3.102709 -0.136403 -1.433675 47 1 0 7.236269 -0.220364 1.300800 48 1 0 5.259432 0.559937 -2.442464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600771 4.267208 6.291880 0.000000 5 N 5.063957 3.606526 6.180725 2.932412 0.000000 6 N 2.560063 5.330485 8.709492 3.119715 4.806274 7 N 5.921077 4.728923 6.523126 2.774725 1.349457 8 N 7.144566 4.951837 6.341180 4.780281 2.188015 9 N 9.346241 12.843655 15.778277 9.539577 11.090139 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661519 2.958339 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088318 6.376615 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016978 4.300896 16 C 5.223973 1.350692 3.588875 3.734327 3.462165 17 C 6.250055 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252691 9.966286 4.387396 5.651917 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649724 21 C 5.945905 3.797045 6.067255 4.199745 1.341055 22 C 1.710911 6.002582 10.142560 5.127383 5.861582 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631318 11.124445 5.184322 6.609302 25 C 7.062648 5.355857 6.576089 4.014754 2.087749 26 C 4.699993 8.716142 12.426205 6.546971 7.726571 27 C 4.971359 8.063115 11.067900 4.911025 6.703203 28 C 6.074219 9.991927 13.530337 7.470700 8.748331 29 C 6.288585 9.425721 12.288789 6.081278 7.855529 30 C 6.761531 10.315650 13.472683 7.274619 8.810131 31 C 8.186045 11.705947 14.731982 8.500244 10.048493 32 H 2.768400 2.334405 6.068544 3.302691 4.099464 33 H 3.267983 3.890440 7.435181 2.589534 2.072515 34 H 3.397290 2.305129 6.347017 3.353151 2.058671 35 H 4.379790 4.946725 6.931627 2.527982 5.188052 36 H 4.785272 3.898746 5.440786 3.102744 5.164744 37 H 3.825521 4.595562 7.061007 3.845090 5.932526 38 H 5.197550 4.597214 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323010 3.850848 40 H 6.934187 2.570191 2.607898 5.836987 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850920 3.421828 6.093940 4.874069 2.130738 43 H 2.446363 6.812724 11.102062 6.171104 6.684083 44 H 7.997380 6.357252 7.067214 4.608913 3.128953 45 H 4.430974 8.685664 12.661445 7.039111 7.961224 46 H 4.901271 7.447919 10.147243 3.990681 6.059867 47 H 6.773856 10.846982 14.522295 8.507041 9.648074 48 H 7.112381 9.906883 12.410761 6.241852 8.171042 6 7 8 9 10 6 N 0.000000 7 N 5.087357 0.000000 8 N 6.958239 2.252903 0.000000 9 N 7.607399 10.698799 12.696916 0.000000 10 C 3.226930 2.969654 4.486860 10.377520 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579273 2.425268 3.605171 10.428653 1.545785 13 C 4.666530 3.410018 4.383519 11.818150 1.533410 14 C 3.019471 5.376203 7.008329 10.088764 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294068 4.653280 12.918542 2.574774 17 C 5.492392 3.693144 4.701728 12.209582 2.546597 18 C 1.376308 5.984716 7.752661 6.861462 4.433725 19 C 6.846915 5.213873 5.196282 14.214282 3.864318 20 C 6.827355 4.717728 5.237480 13.562335 3.841697 21 C 6.052005 2.196928 1.323246 12.283072 3.593649 22 C 2.313833 6.462464 7.935162 7.769894 4.806105 23 C 7.389033 5.365671 5.447597 14.484110 4.329446 24 C 2.452421 6.704188 8.605395 5.392098 5.544174 25 C 6.396808 1.322826 1.352472 11.742089 4.116343 26 C 3.741540 7.872297 9.663252 4.830548 6.828231 27 C 2.828039 6.526468 8.607416 4.831674 5.610344 28 C 4.875570 8.735145 10.594080 3.509015 7.928365 29 C 4.212728 7.539389 9.636800 3.509857 6.902627 30 C 5.068657 8.590299 10.586120 2.591064 7.965381 31 C 6.463134 9.723919 11.726038 1.162565 9.283263 32 H 3.327853 4.960025 6.081282 10.933325 2.142472 33 H 2.963539 2.729714 4.163200 9.454094 2.159293 34 H 4.058839 3.300632 3.916767 11.109274 2.193479 35 H 2.788125 5.285239 7.158651 9.303926 2.827150 36 H 4.057271 5.498993 6.957697 11.052922 2.764281 37 H 3.253083 6.381034 7.968077 10.129851 3.498754 38 H 3.782600 1.922946 4.052169 9.714887 1.932041 39 H 5.264602 3.544455 4.943682 11.507189 2.708017 40 H 7.579326 6.049204 5.749363 15.054177 4.727130 41 H 7.569098 5.295114 5.825800 13.971491 4.711786 42 H 6.403026 3.226026 2.152159 12.889619 4.002483 43 H 3.357720 7.319631 8.675946 7.741086 5.824846 44 H 7.100254 2.102367 2.149252 11.905145 4.950400 45 H 4.105067 8.272064 9.904679 5.631901 7.116559 46 H 2.446784 5.796841 7.957602 5.651584 4.833238 47 H 5.842280 9.678014 11.460607 3.491130 8.905635 48 H 4.842189 7.688832 9.846618 3.492781 7.233057 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486172 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444983 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894826 2.531137 3.606648 6.109615 5.429632 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176069 6.524920 24 C 4.937105 5.568908 7.040522 5.325690 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142381 26 C 6.166602 6.699152 8.332880 6.603233 4.727325 27 C 5.217129 5.830151 7.057425 5.365881 4.119317 28 C 7.357797 7.829669 9.436960 7.676775 5.974429 29 C 6.579120 7.097636 8.327148 6.637423 5.504344 30 C 7.539898 8.008537 9.439465 7.696293 6.304057 31 C 8.914088 9.331427 10.738661 9.001624 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539034 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745091 39 H 3.758317 3.870535 2.129938 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612972 6.464292 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084485 2.870895 3.915538 6.385468 5.613510 43 H 4.945540 5.449208 7.188816 5.796474 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979282 45 H 6.353308 6.867874 8.598610 6.913298 4.857712 46 H 4.563713 5.238309 6.214056 4.601254 3.711202 47 H 8.297503 8.728328 10.419853 8.653556 6.871319 48 H 7.042619 7.535543 8.578698 6.964320 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638461 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738763 4.286970 6.822381 4.496002 4.968152 22 C 6.654565 7.289052 1.372883 8.007194 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913188 7.792709 1.469597 9.263344 9.160904 25 C 4.872964 4.317715 7.249478 5.538849 5.043203 26 C 9.123301 9.148831 2.509596 10.488300 10.514158 27 C 8.115589 7.575786 2.480454 9.415101 8.945822 28 C 10.319258 10.143262 3.778282 11.676397 11.521168 29 C 9.436324 8.743959 3.759877 10.718585 10.103320 30 C 10.464980 9.967248 4.270427 11.786434 11.340180 31 C 11.810360 11.184773 5.698906 13.117168 12.547708 32 H 2.737014 3.852670 4.305993 3.966691 4.819041 33 H 4.135343 4.487780 3.623213 5.466239 5.743389 34 H 2.891722 4.125677 4.780393 4.168581 5.119714 35 H 4.551930 3.838219 4.086938 5.570428 4.988467 36 H 3.353746 2.998930 5.341286 4.134720 3.840107 37 H 4.532377 4.627627 4.294393 5.493422 5.571663 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866010 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668801 4.780934 7.095487 4.354115 5.341682 43 H 7.573030 8.328273 2.219346 8.915063 9.581340 44 H 5.759226 4.866045 7.954517 6.319973 5.496434 45 H 9.244686 9.539171 2.743428 10.612919 10.879287 46 H 7.354752 6.617997 2.667358 8.608581 7.975683 47 H 11.249574 11.172446 4.654133 12.615851 12.549392 48 H 9.777713 8.828053 4.627650 11.004639 10.153451 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037201 8.844632 0.000000 24 C 7.818863 2.537353 9.797079 0.000000 25 C 2.088739 7.657316 5.589390 7.946436 0.000000 26 C 8.862963 3.025482 11.097321 1.402697 9.064246 27 C 7.984637 3.773953 9.757040 1.402233 7.758598 28 C 9.902632 4.408293 12.201456 2.424119 9.891032 29 C 9.121995 4.955585 10.990911 2.424830 8.704896 30 C 10.024468 5.215433 12.158395 2.801035 9.731420 31 C 11.251966 6.620270 13.428512 4.229534 10.809397 32 H 4.930827 4.211479 4.838605 5.685552 6.023371 33 H 3.202862 3.816513 6.126076 4.650502 3.870171 34 H 2.644789 4.594472 5.109625 6.045806 4.134127 35 H 6.391993 4.863342 5.725942 4.887794 6.513149 36 H 6.129255 5.779493 4.314445 6.389368 6.559635 37 H 6.991321 4.636313 5.930454 5.351461 7.578925 38 H 3.677036 5.657203 5.118488 5.617431 3.140621 39 H 4.676566 7.271161 3.372597 7.414518 4.264841 40 H 5.005816 8.508708 2.162030 9.979215 6.286148 41 H 5.754882 9.427750 2.144408 9.833103 5.510600 42 H 1.081211 6.934987 5.133612 8.207306 3.148501 43 H 7.603481 1.080668 9.816031 2.946977 8.462065 44 H 3.134424 8.477101 6.176310 8.510954 1.081432 45 H 9.013497 2.728765 11.340500 2.164408 9.441459 46 H 7.379932 4.038000 8.852401 2.146097 7.047730 47 H 10.755507 5.068601 13.191476 3.407417 10.804163 48 H 9.450231 5.897565 11.144745 3.408387 8.807394 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072445 7.516553 8.388427 33 H 5.725530 4.966939 6.828992 6.204637 7.040092 34 H 7.068904 6.511052 8.290275 7.818725 8.626444 35 H 6.226408 4.672851 7.165443 5.859244 7.012561 36 H 7.684396 6.353369 8.742037 7.592896 8.706715 37 H 6.512744 5.538089 7.608106 6.788576 7.732886 38 H 6.938088 5.278479 7.794420 6.355080 7.544657 39 H 8.800236 7.018358 9.686726 8.094061 9.376966 40 H 11.145380 10.239266 12.382389 11.570174 12.582156 41 H 11.211816 9.487212 12.145811 10.566708 11.856792 42 H 9.183103 8.533653 10.303098 9.726903 10.555333 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627918 8.173404 10.343182 8.998675 10.058126 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357869 3.258344 0.000000 34 H 9.988474 2.601624 1.779663 0.000000 35 H 8.253822 3.058795 4.256964 4.739252 0.000000 36 H 9.985156 2.498109 4.714012 4.523974 1.776346 37 H 9.041049 2.475312 4.855034 4.871367 1.774353 38 H 8.712678 4.031751 2.592359 3.460473 3.481579 39 H 10.525758 4.311675 4.524649 4.584618 3.532028 40 H 13.939628 4.492691 6.144238 4.648625 6.441876 41 H 13.001246 5.798415 6.596813 6.120343 5.549363 42 H 11.829060 4.890923 3.587055 2.544329 6.824869 43 H 6.630526 5.144576 4.654981 5.374500 5.920459 44 H 11.039454 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837084 5.912256 7.075722 6.696492 46 H 4.596277 5.570201 4.496149 6.015801 3.807090 47 H 2.674027 8.950324 7.709062 9.123511 8.187701 48 H 2.674470 8.045962 6.706608 8.351550 6.071897 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154006 4.697136 2.411793 0.000000 40 H 4.939459 6.139852 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499770 4.298833 42 H 6.393129 7.164721 4.507247 5.345643 4.643441 43 H 6.815849 5.598356 6.650643 8.331595 9.348623 44 H 7.243031 8.325244 3.664403 4.647508 7.102014 45 H 7.999368 6.732992 7.454325 9.302728 11.181031 46 H 5.516875 4.917064 4.383036 6.004421 9.485072 47 H 9.730285 8.526083 8.819286 10.742562 13.283894 48 H 7.835159 7.195788 6.452846 8.072259 11.914023 41 42 43 44 45 41 H 0.000000 42 H 6.217977 0.000000 43 H 10.472935 7.598094 0.000000 44 H 5.773462 4.165658 9.284032 0.000000 45 H 11.648922 9.211067 2.254683 10.087615 0.000000 46 H 8.470161 7.992424 4.791072 7.437544 4.296215 47 H 13.195939 11.108684 4.702319 11.263288 2.453247 48 H 10.512138 10.144004 6.341845 8.983059 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501132460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3511. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2529 2095. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3511. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2311 1073. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002890 -0.000001886 2 9 0.000000454 -0.000002132 -0.000000313 3 9 -0.000000277 0.000001395 0.000000423 4 8 -0.000000280 0.000001383 0.000000647 5 7 -0.000000020 -0.000000950 0.000003160 6 7 0.000000041 -0.000000238 -0.000001458 7 7 -0.000000050 0.000000423 0.000003448 8 7 0.000000172 -0.000001199 0.000005258 9 7 -0.000000490 0.000002135 -0.000000746 10 6 -0.000000093 0.000000065 0.000000164 11 6 0.000000062 -0.000000369 -0.000001550 12 6 0.000000245 -0.000001371 0.000001313 13 6 -0.000000063 0.000000406 0.000000447 14 6 -0.000000142 0.000001055 -0.000002568 15 6 0.000000324 -0.000001005 -0.000001697 16 6 0.000000098 -0.000000647 -0.000000201 17 6 -0.000000367 0.000001890 0.000000622 18 6 0.000000232 -0.000001135 -0.000001554 19 6 0.000000074 -0.000000386 -0.000000040 20 6 -0.000000482 0.000002239 0.000000644 21 6 0.000000081 -0.000001535 0.000003781 22 6 0.000000517 -0.000002713 -0.000001926 23 6 -0.000000225 0.000001034 0.000000557 24 6 0.000000102 -0.000000458 -0.000001470 25 6 -0.000000305 0.000000404 0.000004966 26 6 0.000000349 -0.000001278 -0.000001698 27 6 -0.000000164 0.000001066 -0.000001019 28 6 0.000000195 -0.000000588 -0.000001623 29 6 -0.000000296 0.000001739 -0.000000819 30 6 -0.000000244 0.000000869 -0.000001045 31 6 -0.000000128 0.000001663 -0.000001020 32 1 0.000000294 -0.000001264 -0.000001838 33 1 0.000000273 -0.000001360 0.000001356 34 1 0.000000434 -0.000002295 0.000000990 35 1 -0.000000315 0.000001905 -0.000002270 36 1 -0.000000219 0.000001468 -0.000002552 37 1 -0.000000012 0.000000656 -0.000003789 38 1 -0.000000345 0.000001460 0.000001751 39 1 -0.000000571 0.000002785 0.000000794 40 1 0.000000289 -0.000001286 -0.000000212 41 1 -0.000000698 0.000003384 0.000000927 42 1 0.000000511 -0.000002765 0.000003406 43 1 0.000000759 -0.000003586 -0.000002137 44 1 -0.000000380 0.000001139 0.000005866 45 1 0.000000547 -0.000002456 -0.000002085 46 1 -0.000000337 0.000001689 -0.000000765 47 1 0.000000297 -0.000001255 -0.000001793 48 1 -0.000000563 0.000002910 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000001598 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 0.000000044 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= 4.87D-11 DEPred=-4.60D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.54702573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25967 0.74033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 0.00000 2.05026 R45 2.61790 0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 0.00000 -0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 -0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 -0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 -0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 -0.00000 0.00000 -0.00000 2.12170 A53 2.09471 0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 -0.00000 0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 -0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 -0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 -0.00000 0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 -0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 -0.00000 0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A73 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-3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 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=-1.707732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702337 2.570469 2 9 0 -3.564997 -1.114173 1.737626 3 9 0 -6.999096 -1.095562 -1.435148 4 8 0 -0.862144 0.280411 -1.255497 5 7 0 -2.126949 2.034444 0.725079 6 7 0 1.548480 -1.023541 0.234884 7 7 0 -1.823592 2.734435 -0.388035 8 7 0 -3.505505 3.733554 0.729326 9 7 0 8.645254 0.941871 -1.674427 10 6 0 -1.552605 -0.212118 -0.136554 11 6 0 -0.885704 -1.564379 0.263642 12 6 0 -1.427511 0.802198 1.023172 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803191 -2.516046 -0.930990 15 6 0 0.477801 -1.384747 0.873809 16 6 0 -3.962325 -0.889771 0.466349 17 6 0 -3.505768 -0.248696 -1.770253 18 6 0 2.649115 -0.969160 1.059425 19 6 0 -5.297604 -1.112382 0.175623 20 6 0 -4.837412 -0.458850 -2.113370 21 6 0 -3.131514 2.640539 1.374638 22 6 0 2.401409 -1.305538 2.367209 23 6 0 -5.712467 -0.887614 -1.128197 24 6 0 3.944253 -0.567406 0.492921 25 6 0 -2.680139 3.741451 -0.342069 26 6 0 5.121812 -0.587504 1.254833 27 6 0 4.012594 -0.151048 -0.844327 28 6 0 6.331139 -0.200184 0.703338 29 6 0 5.217101 0.237920 -1.407370 30 6 0 6.385648 0.216268 -0.634573 31 6 0 7.631337 0.616213 -1.208082 32 1 0 -1.529124 -2.009810 1.028752 33 1 0 -0.369369 1.031722 1.173163 34 1 0 -1.842809 0.403439 1.948685 35 1 0 -0.146162 -2.103346 -1.697948 36 1 0 -1.793759 -2.677183 -1.363972 37 1 0 -0.405024 -3.482871 -0.612485 38 1 0 -1.058666 1.234927 -1.317600 39 1 0 -2.798055 0.078643 -2.523533 40 1 0 -5.985817 -1.448923 0.941727 41 1 0 -5.195621 -0.296154 -3.123575 42 1 0 -3.545607 2.261298 2.298608 43 1 0 3.084232 -1.338173 3.204186 44 1 0 -2.700296 4.504344 -1.108283 45 1 0 5.100815 -0.914018 2.289274 46 1 0 3.102724 -0.136466 -1.433696 47 1 0 7.236262 -0.220312 1.300814 48 1 0 5.259449 0.559862 -2.442488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063948 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119717 4.806281 7 N 5.921068 4.728923 6.523126 2.774725 1.349457 8 N 7.144557 4.951835 6.341175 4.780280 2.188015 9 N 9.346242 12.843663 15.778279 9.539584 11.090162 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661511 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966286 4.387395 5.651922 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945896 3.797042 6.067251 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127379 5.861579 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124445 5.184323 6.609312 25 C 7.062639 5.355856 6.576087 4.014754 2.087750 26 C 4.699993 8.716142 12.426204 6.546966 7.726564 27 C 4.971360 8.063125 11.067904 4.911038 6.703238 28 C 6.074220 9.991929 13.530336 7.470698 8.748330 29 C 6.288586 9.425731 12.288793 6.081291 7.855566 30 C 6.761532 10.315656 13.472684 7.274624 8.810149 31 C 8.186046 11.705954 14.731983 8.500250 10.048515 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267974 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931623 2.527982 5.188052 36 H 4.785275 3.898743 5.440783 3.102747 5.164744 37 H 3.825528 4.595561 7.061007 3.845090 5.932526 38 H 5.197543 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850912 3.421824 6.093934 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171100 6.684080 44 H 7.997371 6.357251 7.067211 4.608913 3.128953 45 H 4.430974 8.685659 12.661443 7.039101 7.961200 46 H 4.901271 7.447933 10.147248 3.990705 6.059921 47 H 6.773856 10.846981 14.522293 8.507035 9.648063 48 H 7.112381 9.906897 12.410766 6.241871 8.171093 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958247 2.252903 0.000000 9 N 7.607399 10.698823 12.696948 0.000000 10 C 3.226933 2.969654 4.486858 10.377527 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428669 1.545785 13 C 4.666532 3.410018 4.383516 11.818155 1.533410 14 C 3.019468 5.376204 7.008328 10.088757 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918548 2.574774 17 C 5.492393 3.693144 4.701725 12.209585 2.546597 18 C 1.376308 5.984719 7.752667 6.861463 4.433726 19 C 6.846917 5.213873 5.196278 14.214286 3.864318 20 C 6.827355 4.717728 5.237476 13.562337 3.841697 21 C 6.052013 2.196928 1.323246 12.283100 3.593648 22 C 2.313833 6.462460 7.935160 7.769895 4.806103 23 C 7.389033 5.365671 5.447593 14.484113 4.329446 24 C 2.452421 6.704198 8.605408 5.392099 5.544178 25 C 6.396815 1.322826 1.352472 11.742119 4.116343 26 C 3.741541 7.872289 9.663245 4.830548 6.828229 27 C 2.828038 6.526506 8.607458 4.831675 5.610357 28 C 4.875571 8.735142 10.594080 3.509015 7.928365 29 C 4.212727 7.539429 9.636846 3.509857 6.902639 30 C 5.068657 8.590318 10.586144 2.591064 7.965387 31 C 6.463134 9.723941 11.726067 1.162565 9.283270 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963548 2.729713 4.163201 9.454114 2.159293 34 H 4.058846 3.300632 3.916767 11.109290 2.193480 35 H 2.788123 5.285240 7.158649 9.303919 2.827150 36 H 4.057269 5.498995 6.957695 11.052915 2.764282 37 H 3.253077 6.381034 7.968076 10.129837 3.498754 38 H 3.782604 1.922947 4.052169 9.714899 1.932041 39 H 5.264603 3.544455 4.943679 11.507192 2.708017 40 H 7.579327 6.049204 5.749359 15.054182 4.727129 41 H 7.569097 5.295114 5.825795 13.971491 4.711786 42 H 6.403034 3.226026 2.152159 12.889646 4.002481 43 H 3.357720 7.319626 8.675943 7.741088 5.824843 44 H 7.100261 2.102367 2.149252 11.905177 4.950400 45 H 4.105070 8.272037 9.904651 5.631900 7.116551 46 H 2.446781 5.796901 7.957664 5.651584 4.833258 47 H 5.842282 9.678001 11.460595 3.491130 8.905632 48 H 4.842187 7.688889 9.846683 3.492782 7.233074 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572704 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568916 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699147 8.332878 6.603238 4.727326 27 C 5.217128 5.830178 7.057434 5.365866 4.119317 28 C 7.357797 7.829668 9.436959 7.676777 5.974430 29 C 6.579118 7.097663 8.327156 6.637408 5.504343 30 C 7.539898 8.008551 9.439470 7.696286 6.304057 31 C 8.914087 9.331443 10.738666 9.001617 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353312 6.867856 8.598605 6.913312 4.857714 46 H 4.563711 5.238351 6.214070 4.601227 3.711201 47 H 8.297505 8.728321 10.419849 8.653563 6.871320 48 H 7.042617 7.535580 8.578710 6.964298 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286967 6.822387 4.495998 4.968148 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792710 1.469597 9.263347 9.160904 25 C 4.872963 4.317713 7.249483 5.538847 5.043200 26 C 9.123300 9.148829 2.509596 10.488299 10.514156 27 C 8.115597 7.575793 2.480454 9.415107 8.945827 28 C 10.319258 10.143260 3.778283 11.676397 11.521166 29 C 9.436333 8.743965 3.759877 10.718592 10.103324 30 C 10.464985 9.967250 4.270427 11.786438 11.340181 31 C 11.810365 11.184776 5.698906 13.117172 12.547710 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623219 5.466240 5.743389 34 H 2.891723 4.125678 4.780397 4.168581 5.119715 35 H 4.551927 3.838216 4.086938 5.570425 4.988463 36 H 3.353743 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668796 4.780929 7.095493 4.354110 5.341677 43 H 7.573030 8.328271 2.219346 8.915063 9.581339 44 H 5.759224 4.866043 7.954522 6.319971 5.496432 45 H 9.244682 9.539166 2.743429 10.612916 10.879283 46 H 7.354764 6.618008 2.667357 8.608591 7.975691 47 H 11.249572 11.172442 4.654134 12.615849 12.549389 48 H 9.777724 8.828063 4.627650 11.004648 10.153457 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818875 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589387 7.946447 0.000000 26 C 8.862957 3.025482 11.097319 1.402697 9.064237 27 C 7.984676 3.773954 9.757045 1.402233 7.758640 28 C 9.902633 4.408293 12.201456 2.424119 9.891031 29 C 9.122035 4.955586 10.990916 2.424830 8.704941 30 C 10.024490 5.215434 12.158397 2.801036 9.731443 31 C 11.251992 6.620271 13.428514 4.229534 10.809424 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816509 6.126076 4.650513 3.870171 34 H 2.644789 4.594470 5.109626 6.045815 4.134127 35 H 6.391991 4.863345 5.725938 4.887792 6.513149 36 H 6.129252 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636315 5.930453 5.351454 7.578925 38 H 3.677035 5.657199 5.118488 5.617435 3.140621 39 H 4.676563 7.271159 3.372597 7.414519 4.264839 40 H 5.005812 8.508709 2.162030 9.979217 6.286146 41 H 5.754878 9.427748 2.144408 9.833103 5.510598 42 H 1.081211 6.934986 5.133607 8.207318 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462061 44 H 3.134424 8.477097 6.176308 8.510965 1.081432 45 H 9.013472 2.728764 11.340497 2.164408 9.441430 46 H 7.379988 4.038001 8.852409 2.146097 7.047794 47 H 10.755497 5.068601 13.191474 3.407417 10.804150 48 H 9.450288 5.897567 11.144752 3.408387 8.807459 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072446 7.516551 8.388427 33 H 5.725524 4.966972 6.828992 6.204669 7.040109 34 H 7.068900 6.511077 8.290276 7.818749 8.626457 35 H 6.226415 4.672835 7.165447 5.859228 7.012555 36 H 7.684401 6.353355 8.742040 7.592883 8.706710 37 H 6.512752 5.538063 7.608108 6.788550 7.732874 38 H 6.938081 5.278502 7.794417 6.355103 7.544667 39 H 8.800233 7.018364 9.686724 8.094067 9.376968 40 H 11.145380 10.239272 12.382390 11.570180 12.582160 41 H 11.211814 9.487215 12.145809 10.566711 11.856792 42 H 9.183098 8.533689 10.303101 9.726941 10.555355 43 H 2.918084 4.319905 4.253430 5.319742 5.296387 44 H 9.627908 8.173447 10.343180 8.998723 10.058150 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357887 3.258344 0.000000 34 H 9.988489 2.601623 1.779663 0.000000 35 H 8.253816 3.058795 4.256965 4.739253 0.000000 36 H 9.985149 2.498109 4.714013 4.523973 1.776346 37 H 9.041035 2.475312 4.855034 4.871368 1.774353 38 H 8.712689 4.031751 2.592359 3.460473 3.481579 39 H 10.525760 4.311677 4.524648 4.584619 3.532025 40 H 13.939633 4.492691 6.144238 4.648626 6.441873 41 H 13.001246 5.798417 6.596812 6.120344 5.549359 42 H 11.829086 4.890920 3.587056 2.544329 6.824866 43 H 6.630528 5.144576 4.654977 5.374498 5.920461 44 H 11.039483 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837088 5.912234 7.075705 6.696507 46 H 4.596277 5.570197 4.496199 6.015838 3.807061 47 H 2.674027 8.950325 7.709053 9.123505 8.187709 48 H 2.674470 8.045959 6.706652 8.351583 6.071874 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154009 4.697136 2.411793 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345639 4.643435 43 H 6.815850 5.598358 6.650639 8.331593 9.348624 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999382 6.733013 7.454308 9.302722 11.181029 46 H 5.516852 4.917022 4.383077 6.004433 9.485081 47 H 9.730292 8.526092 8.819277 10.742557 13.283893 48 H 7.835139 7.195752 6.452880 8.072268 11.914031 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472933 7.598094 0.000000 44 H 5.773460 4.165658 9.284027 0.000000 45 H 11.648918 9.211044 2.254679 10.087585 0.000000 46 H 8.470167 7.992476 4.791075 7.437611 4.296215 47 H 13.195935 11.108676 4.702318 11.263273 2.453246 48 H 10.512143 10.144057 6.341848 8.983128 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499024708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2418 765. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002939 -0.000002023 2 9 0.000000432 -0.000002124 -0.000000366 3 9 -0.000000278 0.000001390 0.000000446 4 8 -0.000000299 0.000001388 0.000000614 5 7 0.000000166 -0.000000930 0.000002832 6 7 0.000000098 -0.000000240 -0.000001396 7 7 -0.000000215 0.000000359 0.000003675 8 7 0.000000042 -0.000000911 0.000005119 9 7 -0.000000407 0.000002173 -0.000000790 10 6 0.000000000 0.000000091 0.000000216 11 6 0.000000135 -0.000000357 -0.000001475 12 6 0.000000198 -0.000001219 0.000001346 13 6 -0.000000073 0.000000427 0.000000246 14 6 -0.000000127 0.000001013 -0.000002591 15 6 0.000000225 -0.000001013 -0.000001594 16 6 0.000000144 -0.000000697 0.000000039 17 6 -0.000000424 0.000001885 0.000000577 18 6 0.000000314 -0.000001140 -0.000001619 19 6 0.000000052 -0.000000398 0.000000025 20 6 -0.000000453 0.000002232 0.000000692 21 6 0.000000226 -0.000001710 0.000003846 22 6 0.000000595 -0.000002643 -0.000001971 23 6 -0.000000226 0.000001090 0.000000349 24 6 0.000000131 -0.000000462 -0.000001444 25 6 -0.000000184 0.000000242 0.000005003 26 6 0.000000252 -0.000001300 -0.000001766 27 6 -0.000000194 0.000001057 -0.000000928 28 6 0.000000159 -0.000000653 -0.000001498 29 6 -0.000000398 0.000001758 -0.000000849 30 6 -0.000000169 0.000000902 -0.000001090 31 6 -0.000000217 0.000001625 -0.000000967 32 1 0.000000296 -0.000001249 -0.000001849 33 1 0.000000229 -0.000001380 0.000001361 34 1 0.000000429 -0.000002316 0.000000986 35 1 -0.000000315 0.000001912 -0.000002273 36 1 -0.000000226 0.000001476 -0.000002554 37 1 -0.000000025 0.000000663 -0.000003788 38 1 -0.000000336 0.000001442 0.000001751 39 1 -0.000000574 0.000002765 0.000000833 40 1 0.000000261 -0.000001294 -0.000000189 41 1 -0.000000695 0.000003374 0.000000952 42 1 0.000000437 -0.000002776 0.000003522 43 1 0.000000772 -0.000003587 -0.000002129 44 1 -0.000000398 0.000001154 0.000005863 45 1 0.000000563 -0.000002480 -0.000002113 46 1 -0.000000308 0.000001726 -0.000000763 47 1 0.000000322 -0.000001280 -0.000001803 48 1 -0.000000561 0.000002952 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005863 RMS 0.000001598 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 0.000000017 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= -4.59D-11 DEPred=-1.71D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.07543633D-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: 0.72652 0.27348 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -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 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.783502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702339 2.570470 2 9 0 -3.564997 -1.114170 1.737627 3 9 0 -6.999097 -1.095562 -1.435146 4 8 0 -0.862144 0.280409 -1.255498 5 7 0 -2.126947 2.034445 0.725076 6 7 0 1.548479 -1.023542 0.234884 7 7 0 -1.823590 2.734433 -0.388039 8 7 0 -3.505502 3.733556 0.729322 9 7 0 8.645252 0.941877 -1.674425 10 6 0 -1.552604 -0.212119 -0.136555 11 6 0 -0.885705 -1.564380 0.263643 12 6 0 -1.427510 0.802198 1.023170 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803192 -2.516048 -0.930988 15 6 0 0.477800 -1.384748 0.873810 16 6 0 -3.962325 -0.889770 0.466350 17 6 0 -3.505768 -0.248698 -1.770253 18 6 0 2.649115 -0.969161 1.059425 19 6 0 -5.297604 -1.112381 0.175625 20 6 0 -4.837412 -0.458852 -2.113369 21 6 0 -3.131512 2.640541 1.374635 22 6 0 2.401409 -1.305540 2.367209 23 6 0 -5.712467 -0.887614 -1.128195 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680137 3.741451 -0.342074 26 6 0 5.121813 -0.587513 1.254831 27 6 0 4.012591 -0.151038 -0.844324 28 6 0 6.331139 -0.200191 0.703336 29 6 0 5.217098 0.237932 -1.407366 30 6 0 6.385647 0.216271 -0.634572 31 6 0 7.631336 0.616217 -1.208081 32 1 0 -1.529125 -2.009810 1.028754 33 1 0 -0.369367 1.031722 1.173160 34 1 0 -1.842808 0.403440 1.948684 35 1 0 -0.146163 -2.103349 -1.697947 36 1 0 -1.793760 -2.677185 -1.363970 37 1 0 -0.405025 -3.482873 -0.612482 38 1 0 -1.058665 1.234925 -1.317603 39 1 0 -2.798055 0.078640 -2.523534 40 1 0 -5.985817 -1.448920 0.941730 41 1 0 -5.195622 -0.296158 -3.123575 42 1 0 -3.545604 2.261302 2.298605 43 1 0 3.084232 -1.338174 3.204187 44 1 0 -2.700294 4.504342 -1.108289 45 1 0 5.100817 -0.914036 2.289269 46 1 0 3.102720 -0.136449 -1.433691 47 1 0 7.236264 -0.220327 1.300810 48 1 0 5.259445 0.559881 -2.442482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063950 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119717 4.806280 7 N 5.921070 4.728922 6.523126 2.774725 1.349457 8 N 7.144559 4.951835 6.341175 4.780280 2.188015 9 N 9.346242 12.843661 15.778279 9.539582 11.090157 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661513 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945898 3.797042 6.067252 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127380 5.861579 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124445 5.184323 6.609310 25 C 7.062641 5.355856 6.576087 4.014754 2.087750 26 C 4.699993 8.716142 12.426204 6.546967 7.726566 27 C 4.971360 8.063122 11.067903 4.911034 6.703229 28 C 6.074220 9.991929 13.530336 7.470699 8.748331 29 C 6.288586 9.425729 12.288792 6.081288 7.855557 30 C 6.761532 10.315655 13.472684 7.274623 8.810145 31 C 8.186046 11.705952 14.731983 8.500249 10.048510 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267976 3.890441 7.435181 2.589533 2.072515 34 H 3.397283 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946724 6.931624 2.527982 5.188052 36 H 4.785275 3.898744 5.440784 3.102746 5.164744 37 H 3.825527 4.595562 7.061007 3.845090 5.932526 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850913 3.421824 6.093935 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171100 6.684080 44 H 7.997373 6.357251 7.067211 4.608913 3.128953 45 H 4.430974 8.685661 12.661443 7.039104 7.961207 46 H 4.901271 7.447930 10.147247 3.990698 6.059907 47 H 6.773856 10.846982 14.522293 8.507036 9.648067 48 H 7.112381 9.906894 12.410764 6.241866 8.171080 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698818 12.696941 0.000000 10 C 3.226933 2.969654 4.486859 10.377525 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428666 1.545785 13 C 4.666532 3.410018 4.383516 11.818154 1.533410 14 C 3.019469 5.376203 7.008328 10.088758 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918547 2.574774 17 C 5.492392 3.693144 4.701725 12.209584 2.546597 18 C 1.376308 5.984719 7.752666 6.861463 4.433726 19 C 6.846916 5.213873 5.196278 14.214285 3.864318 20 C 6.827355 4.717728 5.237477 13.562336 3.841697 21 C 6.052012 2.196928 1.323246 12.283094 3.593648 22 C 2.313833 6.462461 7.935160 7.769895 4.806103 23 C 7.389033 5.365671 5.447593 14.484113 4.329446 24 C 2.452421 6.704196 8.605405 5.392099 5.544177 25 C 6.396814 1.322826 1.352472 11.742113 4.116343 26 C 3.741540 7.872292 9.663248 4.830549 6.828230 27 C 2.828038 6.526496 8.607448 4.831675 5.610354 28 C 4.875571 8.735144 10.594082 3.509015 7.928365 29 C 4.212727 7.539419 9.636835 3.509858 6.902636 30 C 5.068657 8.590314 10.586139 2.591064 7.965386 31 C 6.463134 9.723937 11.726061 1.162565 9.283268 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963546 2.729713 4.163201 9.454109 2.159293 34 H 4.058844 3.300632 3.916767 11.109286 2.193480 35 H 2.788123 5.285240 7.158649 9.303920 2.827150 36 H 4.057269 5.498995 6.957696 11.052917 2.764282 37 H 3.253078 6.381034 7.968076 10.129840 3.498754 38 H 3.782603 1.922947 4.052169 9.714897 1.932041 39 H 5.264602 3.544455 4.943679 11.507192 2.708017 40 H 7.579327 6.049204 5.749359 15.054181 4.727129 41 H 7.569097 5.295114 5.825797 13.971491 4.711786 42 H 6.403032 3.226026 2.152159 12.889640 4.002482 43 H 3.357720 7.319627 8.675943 7.741087 5.824844 44 H 7.100260 2.102367 2.149252 11.905171 4.950400 45 H 4.105069 8.272045 9.904660 5.631901 7.116553 46 H 2.446782 5.796886 7.957648 5.651584 4.833253 47 H 5.842281 9.678005 11.460600 3.491130 8.905633 48 H 4.842188 7.688875 9.846667 3.492782 7.233070 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429632 22 C 3.911152 4.572704 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568914 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699149 8.332879 6.603237 4.727326 27 C 5.217128 5.830171 7.057431 5.365869 4.119317 28 C 7.357797 7.829669 9.436959 7.676776 5.974430 29 C 6.579119 7.097656 8.327154 6.637412 5.504344 30 C 7.539898 8.008548 9.439469 7.696288 6.304057 31 C 8.914087 9.331439 10.738665 9.001618 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915535 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353311 6.867862 8.598606 6.913308 4.857713 46 H 4.563711 5.238340 6.214066 4.601234 3.711201 47 H 8.297504 8.728323 10.419850 8.653561 6.871320 48 H 7.042617 7.535571 8.578707 6.964303 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286967 6.822386 4.495998 4.968149 22 C 6.654566 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792710 1.469597 9.263346 9.160904 25 C 4.872963 4.317714 7.249482 5.538847 5.043200 26 C 9.123301 9.148829 2.509596 10.488299 10.514157 27 C 8.115595 7.575791 2.480454 9.415106 8.945825 28 C 10.319258 10.143261 3.778282 11.676397 11.521167 29 C 9.436331 8.743963 3.759877 10.718590 10.103323 30 C 10.464984 9.967250 4.270427 11.786437 11.340181 31 C 11.810364 11.184775 5.698906 13.117172 12.547709 32 H 2.737014 3.852671 4.305993 3.966692 4.819042 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168581 5.119715 35 H 4.551928 3.838217 4.086938 5.570425 4.988464 36 H 3.353744 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668797 4.780930 7.095491 4.354111 5.341678 43 H 7.573029 8.328272 2.219346 8.915063 9.581339 44 H 5.759224 4.866044 7.954521 6.319971 5.496432 45 H 9.244683 9.539167 2.743428 10.612917 10.879284 46 H 7.354761 6.618005 2.667357 8.608588 7.975689 47 H 11.249572 11.172443 4.654133 12.615850 12.549390 48 H 9.777721 8.828060 4.627650 11.004646 10.153456 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818873 2.537353 9.797080 0.000000 25 C 2.088739 7.657313 5.589388 7.946445 0.000000 26 C 8.862960 3.025482 11.097320 1.402697 9.064240 27 C 7.984666 3.773954 9.757043 1.402233 7.758629 28 C 9.902634 4.408293 12.201456 2.424119 9.891033 29 C 9.122025 4.955586 10.990914 2.424830 8.704930 30 C 10.024485 5.215434 12.158396 2.801036 9.731438 31 C 11.251986 6.620270 13.428514 4.229534 10.809418 32 H 4.930825 4.211480 4.838606 5.685552 6.023371 33 H 3.202863 3.816510 6.126076 4.650510 3.870171 34 H 2.644789 4.594470 5.109626 6.045813 4.134127 35 H 6.391992 4.863344 5.725939 4.887793 6.513149 36 H 6.129253 5.779494 4.314443 6.389366 6.559636 37 H 6.991320 4.636314 5.930453 5.351455 7.578925 38 H 3.677036 5.657200 5.118488 5.617435 3.140621 39 H 4.676564 7.271159 3.372597 7.414519 4.264840 40 H 5.005812 8.508708 2.162030 9.979217 6.286146 41 H 5.754879 9.427749 2.144408 9.833103 5.510598 42 H 1.081211 6.934986 5.133608 8.207315 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462062 44 H 3.134424 8.477098 6.176308 8.510963 1.081432 45 H 9.013480 2.728764 11.340498 2.164408 9.441439 46 H 7.379974 4.038001 8.852407 2.146097 7.047778 47 H 10.755501 5.068601 13.191474 3.407417 10.804155 48 H 9.450274 5.897566 11.144750 3.408387 8.807443 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072445 7.516552 8.388427 33 H 5.725526 4.966963 6.828992 6.204661 7.040105 34 H 7.068901 6.511070 8.290276 7.818743 8.626454 35 H 6.226413 4.672839 7.165446 5.859232 7.012556 36 H 7.684399 6.353359 8.742039 7.592886 8.706711 37 H 6.512749 5.538069 7.608106 6.788556 7.732877 38 H 6.938083 5.278497 7.794419 6.355097 7.544665 39 H 8.800234 7.018362 9.686725 8.094065 9.376967 40 H 11.145380 10.239270 12.382390 11.570179 12.582159 41 H 11.211814 9.487214 12.145809 10.566710 11.856792 42 H 9.183100 8.533680 10.303101 9.726932 10.555351 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627912 8.173437 10.343182 8.998711 10.058145 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357883 3.258344 0.000000 34 H 9.988485 2.601623 1.779663 0.000000 35 H 8.253817 3.058795 4.256965 4.739253 0.000000 36 H 9.985151 2.498109 4.714013 4.523973 1.776346 37 H 9.041038 2.475312 4.855034 4.871367 1.774353 38 H 8.712687 4.031751 2.592359 3.460473 3.481579 39 H 10.525760 4.311676 4.524648 4.584619 3.532026 40 H 13.939632 4.492691 6.144238 4.648626 6.441873 41 H 13.001246 5.798416 6.596812 6.120344 5.549360 42 H 11.829080 4.890920 3.587056 2.544329 6.824867 43 H 6.630528 5.144576 4.654978 5.374498 5.920461 44 H 11.039477 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837087 5.912241 7.075710 6.696503 46 H 4.596278 5.570198 4.496186 6.015828 3.807068 47 H 2.674027 8.950325 7.709057 9.123507 8.187707 48 H 2.674470 8.045960 6.706640 8.351575 6.071880 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939456 6.139852 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345640 4.643436 43 H 6.815850 5.598357 6.650640 8.331593 9.348624 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999378 6.733007 7.454313 9.302724 11.181030 46 H 5.516858 4.917033 4.383066 6.004430 9.485079 47 H 9.730290 8.526089 8.819280 10.742558 13.283893 48 H 7.835144 7.195761 6.452871 8.072266 11.914029 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598093 0.000000 44 H 5.773460 4.165658 9.284028 0.000000 45 H 11.648919 9.211051 2.254680 10.087594 0.000000 46 H 8.470165 7.992462 4.791074 7.437594 4.296215 47 H 13.195936 11.108679 4.702318 11.263279 2.453246 48 H 10.512141 10.144044 6.341847 8.983111 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499592446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1199 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3529 230. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000002940 -0.000002021 2 9 0.000000436 -0.000002130 -0.000000361 3 9 -0.000000252 0.000001392 0.000000456 4 8 -0.000000302 0.000001393 0.000000614 5 7 0.000000286 -0.000000953 0.000002703 6 7 0.000000143 -0.000000250 -0.000001345 7 7 -0.000000262 0.000000380 0.000003745 8 7 0.000000020 -0.000000831 0.000005044 9 7 -0.000000430 0.000002154 -0.000000781 10 6 0.000000046 0.000000110 0.000000215 11 6 0.000000167 -0.000000363 -0.000001461 12 6 0.000000187 -0.000001197 0.000001356 13 6 -0.000000033 0.000000444 0.000000218 14 6 -0.000000124 0.000001010 -0.000002591 15 6 0.000000187 -0.000001014 -0.000001602 16 6 0.000000149 -0.000000717 0.000000125 17 6 -0.000000493 0.000001893 0.000000500 18 6 0.000000400 -0.000001109 -0.000001647 19 6 0.000000004 -0.000000410 0.000000007 20 6 -0.000000436 0.000002231 0.000000726 21 6 0.000000197 -0.000001713 0.000003865 22 6 0.000000621 -0.000002619 -0.000002046 23 6 -0.000000233 0.000001102 0.000000283 24 6 0.000000128 -0.000000464 -0.000001429 25 6 -0.000000161 0.000000179 0.000005044 26 6 0.000000090 -0.000001286 -0.000001816 27 6 -0.000000237 0.000000983 -0.000000787 28 6 0.000000116 -0.000000716 -0.000001229 29 6 -0.000000634 0.000001727 -0.000000993 30 6 -0.000000253 0.000000868 -0.000001044 31 6 0.000000124 0.000001743 -0.000001125 32 1 0.000000283 -0.000001250 -0.000001848 33 1 0.000000220 -0.000001387 0.000001360 34 1 0.000000420 -0.000002327 0.000000998 35 1 -0.000000314 0.000001915 -0.000002275 36 1 -0.000000235 0.000001475 -0.000002557 37 1 -0.000000026 0.000000666 -0.000003789 38 1 -0.000000337 0.000001434 0.000001759 39 1 -0.000000573 0.000002767 0.000000849 40 1 0.000000263 -0.000001301 -0.000000178 41 1 -0.000000688 0.000003375 0.000000970 42 1 0.000000411 -0.000002799 0.000003570 43 1 0.000000764 -0.000003588 -0.000002129 44 1 -0.000000401 0.000001155 0.000005869 45 1 0.000000581 -0.000002441 -0.000002129 46 1 -0.000000269 0.000001711 -0.000000779 47 1 0.000000372 -0.000001245 -0.000001801 48 1 -0.000000518 0.000002944 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000054 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 3.59D-11 DEPred=-1.78D-12 R=-2.01D+01 Trust test=-2.01D+01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.33054935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63852 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80787 0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 0.00000 0.00000 -0.72786 D7 1.39388 -0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 0.00000 0.00000 -0.00000 -0.00000 3.10424 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00000 -0.00000 -0.98690 D11 1.09876 -0.00000 0.00000 -0.00000 -0.00000 1.09876 D12 -3.12427 -0.00000 0.00000 -0.00000 -0.00000 -3.12428 D13 2.10793 -0.00000 0.00000 -0.00001 -0.00001 2.10792 D14 -2.08959 -0.00000 0.00000 -0.00001 -0.00001 -2.08960 D15 -0.02944 -0.00000 0.00000 -0.00001 -0.00001 -0.02945 D16 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00569 D17 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D18 -3.10441 -0.00000 0.00000 0.00000 0.00000 -3.10441 D19 0.04457 -0.00000 0.00000 0.00000 0.00000 0.04457 D20 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D21 -3.12261 -0.00000 0.00000 -0.00000 -0.00000 -3.12261 D22 0.00356 -0.00000 0.00000 0.00000 0.00000 0.00356 D23 -3.13490 -0.00000 0.00000 -0.00001 -0.00001 -3.13491 D24 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D26 0.00806 -0.00000 0.00000 0.00000 0.00000 0.00806 D27 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D30 -0.92046 -0.00000 0.00000 -0.00001 -0.00001 -0.92046 D31 1.24678 -0.00000 0.00000 -0.00001 -0.00001 1.24678 D32 -2.98774 -0.00000 0.00000 -0.00001 -0.00001 -2.98774 D33 -2.99102 -0.00000 0.00000 -0.00001 -0.00001 -2.99103 D34 -0.82378 -0.00000 0.00000 -0.00001 -0.00001 -0.82379 D35 1.22488 -0.00000 0.00000 -0.00001 -0.00001 1.22488 D36 1.17607 -0.00000 0.00000 -0.00001 -0.00001 1.17607 D37 -2.93987 0.00000 0.00000 -0.00001 -0.00001 -2.93988 D38 -0.89121 -0.00000 0.00000 -0.00001 -0.00001 -0.89121 D39 1.16809 -0.00000 0.00000 0.00000 0.00000 1.16809 D40 -0.91639 -0.00000 0.00000 0.00000 0.00000 -0.91638 D41 -3.01735 -0.00000 0.00000 0.00000 0.00000 -3.01735 D42 -3.06381 0.00000 0.00000 -0.00000 -0.00000 -3.06381 D43 1.13490 -0.00000 0.00000 0.00000 0.00000 1.13490 D44 -0.96607 0.00000 0.00000 0.00000 0.00000 -0.96607 D45 -0.95781 -0.00000 0.00000 0.00000 0.00000 -0.95781 D46 -3.04228 -0.00000 0.00000 0.00000 0.00000 -3.04228 D47 1.13994 0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 -0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 -0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98315 0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 -0.00000 0.00000 -0.00000 -0.00000 1.12619 D55 -0.97610 -0.00000 0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 -0.00000 0.00000 -0.00000 -0.00000 -3.06538 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02294 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 -0.00000 -0.00000 1.06339 D62 -1.02588 -0.00000 0.00000 -0.00000 -0.00000 -1.02589 D63 1.92459 -0.00000 0.00000 -0.00002 -0.00002 1.92457 D64 -1.24467 -0.00000 0.00000 -0.00002 -0.00002 -1.24469 D65 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3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13672 -0.00000 0.00000 -0.00001 -0.00001 -3.13673 D87 3.13967 0.00000 0.00000 0.00001 0.00001 3.13967 D88 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D89 -3.05754 -0.00000 0.00000 -0.00009 -0.00009 -3.05763 D90 0.08453 -0.00000 0.00000 -0.00009 -0.00009 0.08444 D91 0.08759 -0.00000 0.00000 -0.00010 -0.00010 0.08749 D92 -3.05353 -0.00000 0.00000 -0.00010 -0.00010 -3.05363 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 0.00000 -0.00001 -0.00001 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00381 0.00000 0.00000 -0.00001 -0.00001 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13140 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13331 D112 -0.00523 0.00000 0.00000 0.00001 0.00001 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.667595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702313 2.570465 2 9 0 -3.565001 -1.114202 1.737611 3 9 0 -6.999087 -1.095566 -1.435176 4 8 0 -0.862144 0.280445 -1.255479 5 7 0 -2.126970 2.034441 0.725114 6 7 0 1.548486 -1.023536 0.234877 7 7 0 -1.823611 2.734450 -0.387988 8 7 0 -3.505544 3.733537 0.729374 9 7 0 8.645277 0.941802 -1.674451 10 6 0 -1.552607 -0.212105 -0.136547 11 6 0 -0.885699 -1.564368 0.263632 12 6 0 -1.427525 0.802196 1.023194 13 6 0 -3.028600 -0.454402 -0.474307 14 6 0 -0.803181 -2.516019 -0.931011 15 6 0 0.477805 -1.384735 0.873802 16 6 0 -3.962325 -0.889784 0.466336 17 6 0 -3.505763 -0.248670 -1.770255 18 6 0 2.649120 -0.969149 1.059420 19 6 0 -5.297601 -1.112400 0.175602 20 6 0 -4.837405 -0.458828 -2.113379 21 6 0 -3.131548 2.640516 1.374672 22 6 0 2.401409 -1.305518 2.367206 23 6 0 -5.712461 -0.887613 -1.128217 24 6 0 3.944260 -0.567406 0.492915 25 6 0 -2.680168 3.741458 -0.342015 26 6 0 5.121801 -0.587407 1.254857 27 6 0 4.012623 -0.151160 -0.844367 28 6 0 6.331132 -0.200104 0.703358 29 6 0 5.217133 0.237790 -1.407415 30 6 0 6.385664 0.216233 -0.634588 31 6 0 7.631357 0.616159 -1.208103 32 1 0 -1.529117 -2.009811 1.028737 33 1 0 -0.369385 1.031726 1.173192 34 1 0 -1.842824 0.403421 1.948700 35 1 0 -0.146158 -2.103305 -1.697966 36 1 0 -1.793749 -2.677159 -1.363993 37 1 0 -0.405005 -3.482845 -0.612519 38 1 0 -1.058671 1.234960 -1.317570 39 1 0 -2.798050 0.078686 -2.523527 40 1 0 -5.985814 -1.448957 0.941698 41 1 0 -5.195611 -0.296119 -3.123583 42 1 0 -3.545645 2.261257 2.298633 43 1 0 3.084230 -1.338155 3.204184 44 1 0 -2.700327 4.504362 -1.108217 45 1 0 5.100788 -0.913824 2.289329 46 1 0 3.102767 -0.136650 -1.433759 47 1 0 7.236241 -0.220156 1.300858 48 1 0 5.259498 0.559643 -2.442560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600751 4.267208 6.291881 0.000000 5 N 5.063925 3.606527 6.180722 2.932411 0.000000 6 N 2.560063 5.330495 8.709493 3.119722 4.806301 7 N 5.921043 4.728925 6.523127 2.774726 1.349457 8 N 7.144535 4.951834 6.341164 4.780277 2.188016 9 N 9.346244 12.843683 15.778284 9.539601 11.090225 10 C 3.853416 2.894129 5.668429 1.404048 2.473726 11 C 2.831030 3.090941 6.362330 2.389892 3.834729 12 C 3.661490 2.958340 6.378667 2.405042 1.447931 13 C 5.010265 2.369735 4.135110 2.417387 2.906180 14 C 3.915814 4.088310 6.376607 2.815842 5.020145 15 C 1.747398 4.142901 7.830639 3.016973 4.300899 16 C 5.223968 1.350692 3.588875 3.734327 3.462165 17 C 6.250047 3.613555 3.610100 2.744754 3.652469 18 C 2.535535 6.252701 9.966288 4.387393 5.651933 19 C 6.530856 2.332763 2.343063 4.864287 4.500830 20 C 7.395900 4.108364 2.353352 4.133426 4.649719 21 C 5.945875 3.797040 6.067241 4.199741 1.341055 22 C 1.710911 6.002586 10.142560 5.127368 5.861571 23 C 7.490145 3.588300 1.338983 4.990603 4.982868 24 C 3.976185 7.631333 11.124448 5.184328 6.609339 25 C 7.062615 5.355857 6.576083 4.014753 2.087749 26 C 4.699993 8.716139 12.426200 6.546950 7.726539 27 C 4.971361 8.063153 11.067914 4.911074 6.703337 28 C 6.074221 9.991931 13.530333 7.470689 8.748323 29 C 6.288588 9.425760 12.288802 6.081326 7.855666 30 C 6.761534 10.315673 13.472688 7.274637 8.810199 31 C 8.186049 11.705973 14.731988 8.500266 10.048572 32 H 2.768403 2.334403 6.068549 3.302691 4.099462 33 H 3.267947 3.890441 7.435180 2.589532 2.072515 34 H 3.397264 2.305131 6.347017 3.353151 2.058671 35 H 4.379805 4.946716 6.931612 2.527983 5.188052 36 H 4.785283 3.898732 5.440776 3.102754 5.164744 37 H 3.825546 4.595558 7.061005 3.845091 5.932526 38 H 5.197524 4.597215 6.382298 0.976513 2.439875 39 H 6.458063 4.490935 4.495785 2.323012 3.850844 40 H 6.934187 2.570190 2.607899 5.836987 5.203042 41 H 8.351357 5.192241 2.596606 4.754069 5.446149 42 H 5.850893 3.421819 6.093920 4.874065 2.130738 43 H 2.446361 6.812727 11.102063 6.171088 6.684071 44 H 7.997346 6.357253 7.067209 4.608912 3.128953 45 H 4.430976 8.685646 12.661436 7.039070 7.961126 46 H 4.901273 7.447974 10.147265 3.990773 6.060076 47 H 6.773857 10.846976 14.522286 8.507015 9.648027 48 H 7.112383 9.906935 12.410780 6.241924 8.171236 6 7 8 9 10 6 N 0.000000 7 N 5.087382 0.000000 8 N 6.958268 2.252903 0.000000 9 N 7.607399 10.698887 12.697032 0.000000 10 C 3.226942 2.969655 4.486856 10.377547 0.000000 11 C 2.493709 4.447935 5.928600 10.043732 1.559976 12 C 3.579299 2.425268 3.605171 10.428716 1.545785 13 C 4.666537 3.410019 4.383510 11.818169 1.533410 14 C 3.019461 5.376205 7.008324 10.088736 2.549673 15 C 1.298094 4.884293 6.487268 8.866452 2.553123 16 C 5.517291 4.294070 4.653272 12.918564 2.574773 17 C 5.492395 3.693143 4.701714 12.209594 2.546597 18 C 1.376308 5.984727 7.752682 6.861464 4.433730 19 C 6.846921 5.213875 5.196271 14.214299 3.864318 20 C 6.827357 4.717728 5.237464 13.562342 3.841697 21 C 6.052035 2.196928 1.323246 12.283175 3.593645 22 C 2.313832 6.462447 7.935154 7.769898 4.806098 23 C 7.389035 5.365672 5.447582 14.484121 4.329446 24 C 2.452421 6.704221 8.605440 5.392100 5.544186 25 C 6.396834 1.322826 1.352472 11.742196 4.116342 26 C 3.741544 7.872256 9.663218 4.830549 6.828219 27 C 2.828034 6.526611 8.607576 4.831676 5.610392 28 C 4.875573 8.735129 10.594074 3.509016 7.928361 29 C 4.212723 7.539538 9.636971 3.509859 6.902673 30 C 5.068657 8.590368 10.586209 2.591065 7.965404 31 C 6.463134 9.724000 11.726143 1.162565 9.283288 32 H 3.327852 4.960025 6.081277 10.933323 2.142473 33 H 2.963573 2.729712 4.163202 9.454168 2.159293 34 H 4.058865 3.300632 3.916767 11.109336 2.193480 35 H 2.788118 5.285241 7.158644 9.303899 2.827148 36 H 4.057264 5.498999 6.957690 11.052897 2.764284 37 H 3.253061 6.381035 7.968073 10.129797 3.498754 38 H 3.782613 1.922947 4.052166 9.714932 1.932041 39 H 5.264605 3.544453 4.943668 11.507199 2.708018 40 H 7.579331 6.049207 5.749354 15.054195 4.727129 41 H 7.569098 5.295113 5.825782 13.971493 4.711786 42 H 6.403056 3.226026 2.152160 12.889722 4.002477 43 H 3.357720 7.319612 8.675937 7.741094 5.824837 44 H 7.100279 2.102367 2.149252 11.905258 4.950400 45 H 4.105077 8.271954 9.904564 5.631900 7.116526 46 H 2.446773 5.797073 7.957843 5.651585 4.833317 47 H 5.842285 9.677955 11.460551 3.491131 8.905619 48 H 4.842182 7.689050 9.846864 3.492783 7.233122 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901189 3.067790 0.000000 15 C 1.504566 2.904353 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818037 4.486174 17 C 3.568262 3.636859 1.396242 3.626176 4.914315 18 C 3.671854 4.444998 5.903709 4.274694 2.218507 19 C 4.435866 4.400179 2.450247 4.836791 5.823827 20 C 4.742191 4.801619 2.440974 4.680276 6.167009 21 C 4.894823 2.531137 3.606638 6.109609 5.429636 22 C 3.911152 4.572697 6.187373 4.755308 2.436552 23 C 5.068813 5.083768 2.796137 5.176062 6.524921 24 C 4.937105 5.568939 7.040530 5.325679 3.581817 25 C 5.633712 3.474503 4.212380 6.559422 6.142382 26 C 6.166607 6.699130 8.332871 6.603256 4.727329 27 C 5.217123 5.830255 7.057458 5.365821 4.119314 28 C 7.357800 7.829665 9.436956 7.676786 5.974432 29 C 6.579114 7.097739 8.327181 6.637365 5.504341 30 C 7.539898 8.008590 9.439481 7.696269 6.304057 31 C 8.914087 9.331487 10.738679 9.001597 7.714351 32 H 1.094437 2.813847 2.631898 2.150312 2.107715 33 H 2.798853 1.093089 3.463272 4.147571 2.578110 34 H 2.761836 1.089980 2.830704 4.230453 3.120614 35 H 2.164542 4.181931 3.539025 1.090978 2.742200 36 H 2.170719 4.235409 2.693891 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718559 38 H 3.219683 2.408841 2.728673 3.779491 3.745086 39 H 3.758320 3.870534 2.129939 3.639794 4.941120 40 H 5.146287 5.084519 3.426270 5.612962 6.464295 41 H 5.626457 5.709687 3.426319 5.387835 7.025085 42 H 5.084481 2.870895 3.915525 6.385458 5.613515 43 H 4.945539 5.449198 7.188811 5.796479 3.496613 44 H 6.481074 4.457462 5.009884 7.274360 6.979282 45 H 6.353321 6.867801 8.598587 6.913355 4.857721 46 H 4.563702 5.238472 6.214111 4.601150 3.711196 47 H 8.297509 8.728296 10.419839 8.653585 6.871323 48 H 7.042609 7.535686 8.578745 6.964234 6.135426 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638467 6.812396 0.000000 19 C 1.384575 2.782637 7.997001 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738754 4.286957 6.822403 4.495991 4.968137 22 C 6.654566 7.289046 1.372883 8.007196 8.555288 23 C 2.367611 2.385367 8.643404 1.386571 1.385686 24 C 7.913198 7.792713 1.469596 9.263353 9.160905 25 C 4.872962 4.317707 7.249493 5.538846 5.043194 26 C 9.123296 9.148820 2.509597 10.488296 10.514149 27 C 8.115620 7.575810 2.480454 9.415125 8.945839 28 C 10.319258 10.143255 3.778283 11.676397 11.521161 29 C 9.436356 8.743982 3.759877 10.718610 10.103336 30 C 10.464997 9.967256 4.270428 11.786448 11.340185 31 C 11.810379 11.184784 5.698908 13.117184 12.547714 32 H 2.737015 3.852675 4.305994 3.966694 4.819046 33 H 4.135343 4.487779 3.623233 5.466240 5.743388 34 H 2.891723 4.125677 4.780411 4.168582 5.119714 35 H 4.551919 3.838209 4.086939 5.570415 4.988454 36 H 3.353734 2.998933 5.341284 4.134707 3.840105 37 H 4.532374 4.627628 4.294383 5.493418 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649056 1.083426 3.410674 41 H 3.841999 2.165487 8.915733 3.400197 1.084112 42 H 3.668787 4.780918 7.095511 4.354099 5.341663 43 H 7.573030 8.328267 2.219346 8.915064 9.581336 44 H 5.759224 4.866039 7.954530 6.319971 5.496427 45 H 9.244668 9.539150 2.743431 10.612906 10.879271 46 H 7.354800 6.618039 2.667357 8.608618 7.975713 47 H 11.249564 11.172430 4.654134 12.615843 12.549378 48 H 9.777757 8.828090 4.627650 11.004674 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037188 8.844631 0.000000 24 C 7.818908 2.537354 9.797084 0.000000 25 C 2.088739 7.657302 5.589384 7.946475 0.000000 26 C 8.862935 3.025481 11.097315 1.402697 9.064204 27 C 7.984783 3.773957 9.757058 1.402233 7.758755 28 C 9.902631 4.408293 12.201453 2.424119 9.891018 29 C 9.122148 4.955589 10.990929 2.424830 8.705064 30 C 10.024550 5.215436 12.158403 2.801037 9.731501 31 C 11.252061 6.620274 13.428521 4.229536 10.809494 32 H 4.930821 4.211480 4.838609 5.685551 6.023369 33 H 3.202865 3.816500 6.126076 4.650541 3.870171 34 H 2.644789 4.594468 5.109625 6.045838 4.134127 35 H 6.391987 4.863351 5.725928 4.887787 6.513146 36 H 6.129246 5.779498 4.314437 6.389359 6.559636 37 H 6.991317 4.636321 5.930452 5.351436 7.578924 38 H 3.677033 5.657186 5.118489 5.617446 3.140620 39 H 4.676554 7.271153 3.372597 7.414520 4.264832 40 H 5.005806 8.508711 2.162031 9.979224 6.286145 41 H 5.754866 9.427745 2.144408 9.833102 5.510590 42 H 1.081211 6.934986 5.133593 8.207352 3.148502 43 H 7.603475 1.080668 9.816030 2.946979 8.462050 44 H 3.134424 8.477085 6.176305 8.510992 1.081432 45 H 9.013395 2.728761 11.340487 2.164409 9.441340 46 H 7.380150 4.038005 8.852431 2.146097 7.047976 47 H 10.755461 5.068600 13.191466 3.407418 10.804101 48 H 9.450447 5.897571 11.144771 3.408387 8.807641 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411056 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717031 2.451643 2.451808 1.428500 32 H 6.805077 6.137914 8.072448 7.516545 8.388425 33 H 5.725503 4.967067 6.828988 6.204761 7.040155 34 H 7.068887 6.511147 8.290276 7.818820 8.626496 35 H 6.226436 4.672789 7.165459 5.859184 7.012540 36 H 7.684418 6.353317 8.742049 7.592845 8.706695 37 H 6.512775 5.537988 7.608117 6.788477 7.732842 38 H 6.938057 5.278567 7.794404 6.355167 7.544693 39 H 8.800222 7.018381 9.686716 8.094084 9.376972 40 H 11.145378 10.239289 12.382391 11.570198 12.582170 41 H 11.211806 9.487224 12.145802 10.566719 11.856792 42 H 9.183081 8.533792 10.303102 9.727050 10.555416 43 H 2.918081 4.319912 4.253430 5.319749 5.296392 44 H 9.627871 8.173566 10.343164 8.998851 10.058210 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148060 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357938 3.258342 0.000000 34 H 9.988532 2.601622 1.779663 0.000000 35 H 8.253798 3.058795 4.256971 4.739254 0.000000 36 H 9.985132 2.498107 4.714016 4.523971 1.776346 37 H 9.040999 2.475313 4.855036 4.871368 1.774353 38 H 8.712720 4.031751 2.592357 3.460473 3.481580 39 H 10.525766 4.311681 4.524647 4.584618 3.532021 40 H 13.939645 4.492692 6.144238 4.648626 6.441862 41 H 13.001247 5.798421 6.596811 6.120343 5.549350 42 H 11.829155 4.890915 3.587059 2.544328 6.824861 43 H 6.630534 5.144576 4.654967 5.374495 5.920468 44 H 11.039555 6.955052 4.764170 5.186305 7.108646 45 H 4.580027 6.837099 5.912167 7.075657 6.696553 46 H 4.596278 5.570185 4.496347 6.015943 3.806973 47 H 2.674028 8.950331 7.709024 9.123485 8.187735 48 H 2.674470 8.045949 6.706776 8.351679 6.071806 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980851 4.814775 0.000000 39 H 3.154017 4.697139 2.411793 0.000000 40 H 4.939443 6.139847 6.048508 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298834 42 H 6.393115 7.164714 4.507244 5.345629 4.643425 43 H 6.815853 5.598364 6.650625 8.331587 9.348627 44 H 7.243034 8.325244 3.664403 4.647500 7.102013 45 H 7.999422 6.733079 7.454256 9.302704 11.181021 46 H 5.516785 4.916901 4.383193 6.004466 9.485107 47 H 9.730314 8.526124 8.819246 10.742543 13.283889 48 H 7.835081 7.195648 6.452977 8.072296 11.914056 41 42 43 44 45 41 H 0.000000 42 H 6.217957 0.000000 43 H 10.472929 7.598094 0.000000 44 H 5.773453 4.165658 9.284013 0.000000 45 H 11.648906 9.210973 2.254668 10.087489 0.000000 46 H 8.470184 7.992627 4.791083 7.437799 4.296216 47 H 13.195924 11.108647 4.702315 11.263218 2.453244 48 H 10.512156 10.144207 6.341857 8.983322 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480724 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758348 0.0625080 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1492633989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2268 2148. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1637 1441. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003019 -0.000002171 2 9 0.000000383 -0.000002109 -0.000000454 3 9 -0.000000376 0.000001370 0.000000425 4 8 -0.000000279 0.000001264 0.000000568 5 7 -0.000000331 -0.000000835 0.000003236 6 7 0.000000144 -0.000000222 -0.000001595 7 7 0.000000032 0.000000261 0.000003472 8 7 0.000000064 -0.000001190 0.000005320 9 7 -0.000000486 0.000002165 -0.000000770 10 6 -0.000000058 -0.000000009 0.000000240 11 6 -0.000000005 -0.000000320 -0.000001467 12 6 0.000000239 -0.000001170 0.000001309 13 6 -0.000000290 0.000000384 0.000000112 14 6 -0.000000119 0.000000926 -0.000002656 15 6 0.000000322 -0.000000963 -0.000001343 16 6 0.000000016 -0.000000688 -0.000000102 17 6 -0.000000147 0.000001870 0.000000911 18 6 -0.000000199 -0.000001297 -0.000001647 19 6 0.000000378 -0.000000361 0.000000202 20 6 -0.000000594 0.000002217 0.000000620 21 6 0.000000419 -0.000001750 0.000003823 22 6 0.000000625 -0.000002614 -0.000001641 23 6 -0.000000190 0.000001094 0.000000415 24 6 0.000000238 -0.000000435 -0.000001445 25 6 -0.000000306 0.000000466 0.000004979 26 6 0.000000707 -0.000001292 -0.000001611 27 6 -0.000000107 0.000001245 -0.000001392 28 6 0.000000214 -0.000000535 -0.000001923 29 6 0.000000073 0.000001785 -0.000000569 30 6 -0.000000147 0.000000940 -0.000001207 31 6 -0.000000683 0.000001457 -0.000000710 32 1 0.000000386 -0.000001218 -0.000001867 33 1 0.000000254 -0.000001352 0.000001394 34 1 0.000000445 -0.000002297 0.000000917 35 1 -0.000000314 0.000001923 -0.000002261 36 1 -0.000000186 0.000001502 -0.000002531 37 1 -0.000000046 0.000000672 -0.000003777 38 1 -0.000000344 0.000001536 0.000001735 39 1 -0.000000544 0.000002769 0.000000810 40 1 0.000000230 -0.000001291 -0.000000237 41 1 -0.000000730 0.000003381 0.000000870 42 1 0.000000508 -0.000002659 0.000003316 43 1 0.000000800 -0.000003586 -0.000002131 44 1 -0.000000374 0.000001154 0.000005820 45 1 0.000000504 -0.000002516 -0.000002057 46 1 -0.000000372 0.000001719 -0.000000738 47 1 0.000000232 -0.000001305 -0.000001801 48 1 -0.000000632 0.000002929 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005820 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000085 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= -2.05D-11 DEPred=-2.67D-11 R= 7.67D-01 Trust test= 7.67D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-7.97110632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41946 0.58054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 -0.00000 2.50057 R14 2.55580 0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63852 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 -0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 -0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 -0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.707931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702339 2.570465 2 9 0 -3.564997 -1.114182 1.737622 3 9 0 -6.999096 -1.095559 -1.435152 4 8 0 -0.862145 0.280419 -1.255494 5 7 0 -2.126952 2.034443 0.725088 6 7 0 1.548481 -1.023540 0.234881 7 7 0 -1.823595 2.734437 -0.388023 8 7 0 -3.505509 3.733552 0.729342 9 7 0 8.645259 0.941859 -1.674431 10 6 0 -1.552605 -0.212116 -0.136554 11 6 0 -0.885704 -1.564378 0.263637 12 6 0 -1.427513 0.802195 1.023177 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803190 -2.516040 -0.930999 15 6 0 0.477801 -1.384747 0.873805 16 6 0 -3.962325 -0.889775 0.466346 17 6 0 -3.505768 -0.248688 -1.770253 18 6 0 2.649116 -0.969160 1.059423 19 6 0 -5.297604 -1.112385 0.175619 20 6 0 -4.837412 -0.458842 -2.113371 21 6 0 -3.131518 2.640534 1.374649 22 6 0 2.401409 -1.305540 2.367206 23 6 0 -5.712467 -0.887611 -1.128200 24 6 0 3.944253 -0.567406 0.492919 25 6 0 -2.680142 3.741454 -0.342054 26 6 0 5.121806 -0.587467 1.254843 27 6 0 4.012603 -0.151087 -0.844340 28 6 0 6.331133 -0.200150 0.703348 29 6 0 5.217111 0.237878 -1.407384 30 6 0 6.385651 0.216262 -0.634575 31 6 0 7.631341 0.616203 -1.208085 32 1 0 -1.529123 -2.009812 1.028745 33 1 0 -0.369371 1.031720 1.173169 34 1 0 -1.842811 0.403432 1.948688 35 1 0 -0.146161 -2.103337 -1.697955 36 1 0 -1.793758 -2.677176 -1.363981 37 1 0 -0.405021 -3.482866 -0.612498 38 1 0 -1.058667 1.234935 -1.317594 39 1 0 -2.798056 0.078655 -2.523532 40 1 0 -5.985816 -1.448930 0.941722 41 1 0 -5.195622 -0.296141 -3.123575 42 1 0 -3.545610 2.261289 2.298617 43 1 0 3.084231 -1.338178 3.204183 44 1 0 -2.700300 4.504349 -1.108264 45 1 0 5.100803 -0.913946 2.289295 46 1 0 3.102738 -0.136532 -1.433718 47 1 0 7.236252 -0.220249 1.300833 48 1 0 5.259465 0.559788 -2.442511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600764 4.267208 6.291880 0.000000 5 N 5.063945 3.606527 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709493 3.119718 4.806284 7 N 5.921064 4.728924 6.523126 2.774725 1.349457 8 N 7.144554 4.951837 6.341175 4.780280 2.188015 9 N 9.346243 12.843666 15.778282 9.539588 11.090173 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661508 2.958340 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966287 4.387395 5.651922 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945893 3.797044 6.067251 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127378 5.861576 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124446 5.184325 6.609315 25 C 7.062635 5.355858 6.576087 4.014754 2.087749 26 C 4.699993 8.716137 12.426202 6.546960 7.726547 27 C 4.971361 8.063132 11.067908 4.911050 6.703266 28 C 6.074220 9.991926 13.530335 7.470694 8.748319 29 C 6.288587 9.425738 12.288797 6.081302 7.855592 30 C 6.761532 10.315658 13.472686 7.274628 8.810157 31 C 8.186047 11.705957 14.731985 8.500254 10.048525 32 H 2.768401 2.334404 6.068546 3.302691 4.099464 33 H 3.267969 3.890441 7.435181 2.589534 2.072515 34 H 3.397279 2.305130 6.347017 3.353151 2.058671 35 H 4.379796 4.946722 6.931623 2.527982 5.188052 36 H 4.785276 3.898741 5.440784 3.102747 5.164744 37 H 3.825531 4.595560 7.061007 3.845090 5.932527 38 H 5.197540 4.597215 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850846 40 H 6.934186 2.570191 2.607899 5.836987 5.203043 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850909 3.421827 6.093934 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171099 6.684079 44 H 7.997367 6.357253 7.067212 4.608913 3.128953 45 H 4.430975 8.685651 12.661440 7.039090 7.961167 46 H 4.901272 7.447946 10.147255 3.990728 6.059970 47 H 6.773856 10.846975 14.522290 8.507027 9.648041 48 H 7.112382 9.906908 12.410772 6.241888 8.171134 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958249 2.252903 0.000000 9 N 7.607399 10.698835 12.696961 0.000000 10 C 3.226935 2.969654 4.486859 10.377531 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579282 2.425268 3.605171 10.428678 1.545785 13 C 4.666533 3.410018 4.383516 11.818158 1.533410 14 C 3.019468 5.376203 7.008328 10.088753 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294069 4.653278 12.918551 2.574774 17 C 5.492394 3.693143 4.701724 12.209588 2.546597 18 C 1.376308 5.984720 7.752668 6.861463 4.433727 19 C 6.846917 5.213874 5.196279 14.214289 3.864318 20 C 6.827357 4.717727 5.237475 13.562339 3.841697 21 C 6.052016 2.196928 1.323246 12.283112 3.593648 22 C 2.313833 6.462457 7.935157 7.769896 4.806102 23 C 7.389034 5.365671 5.447593 14.484116 4.329446 24 C 2.452421 6.704200 8.605411 5.392099 5.544179 25 C 6.396817 1.322826 1.352472 11.742132 4.116343 26 C 3.741542 7.872271 9.663225 4.830549 6.828224 27 C 2.828036 6.526536 8.607491 4.831675 5.610367 28 C 4.875572 8.735129 10.594065 3.509016 7.928361 29 C 4.212725 7.539459 9.636879 3.509858 6.902648 30 C 5.068657 8.590327 10.586154 2.591065 7.965391 31 C 6.463134 9.723952 11.726079 1.162565 9.283273 32 H 3.327852 4.960025 6.081281 10.933324 2.142472 33 H 2.963551 2.729713 4.163201 9.454123 2.159293 34 H 4.058848 3.300632 3.916767 11.109298 2.193480 35 H 2.788122 5.285240 7.158649 9.303915 2.827150 36 H 4.057269 5.498995 6.957695 11.052912 2.764282 37 H 3.253076 6.381034 7.968076 10.129830 3.498754 38 H 3.782605 1.922947 4.052168 9.714906 1.932041 39 H 5.264604 3.544453 4.943677 11.507195 2.708017 40 H 7.579328 6.049205 5.749361 15.054185 4.727129 41 H 7.569099 5.295113 5.825794 13.971494 4.711786 42 H 6.403036 3.226026 2.152160 12.889658 4.002482 43 H 3.357720 7.319624 8.675941 7.741090 5.824843 44 H 7.100263 2.102367 2.149252 11.905191 4.950400 45 H 4.105073 8.272002 9.904610 5.631900 7.116541 46 H 2.446778 5.796956 7.957720 5.651584 4.833277 47 H 5.842283 9.677976 11.460566 3.491130 8.905625 48 H 4.842185 7.688937 9.846735 3.492782 7.233089 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444987 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572702 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568919 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166605 6.699135 8.332874 6.603247 4.727327 27 C 5.217126 5.830199 7.057441 5.365852 4.119316 28 C 7.357799 7.829660 9.436956 7.676784 5.974431 29 C 6.579117 7.097683 8.327164 6.637396 5.504343 30 C 7.539898 8.008558 9.439472 7.696283 6.304057 31 C 8.914088 9.331450 10.738669 9.001613 7.714351 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539032 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945539 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353315 6.867832 8.598597 6.913330 4.857717 46 H 4.563707 5.238389 6.214084 4.601202 3.711199 47 H 8.297507 8.728305 10.419844 8.653574 6.871321 48 H 7.042614 7.535610 8.578722 6.964278 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286966 6.822388 4.495999 4.968147 22 C 6.654565 7.289050 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913192 7.792712 1.469597 9.263348 9.160905 25 C 4.872964 4.317713 7.249483 5.538848 5.043199 26 C 9.123297 9.148826 2.509597 10.488296 10.514154 27 C 8.115604 7.575800 2.480454 9.415113 8.945832 28 C 10.319256 10.143258 3.778283 11.676395 11.521165 29 C 9.436339 8.743971 3.759877 10.718597 10.103329 30 C 10.464987 9.967252 4.270428 11.786440 11.340183 31 C 11.810368 11.184779 5.698907 13.117175 12.547712 32 H 2.737014 3.852672 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623219 5.466239 5.743389 34 H 2.891722 4.125677 4.780398 4.168581 5.119714 35 H 4.551927 3.838217 4.086938 5.570424 4.988463 36 H 3.353742 2.998932 5.341285 4.134716 3.840107 37 H 4.532376 4.627628 4.294390 5.493421 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668797 4.780929 7.095494 4.354111 5.341676 43 H 7.573029 8.328271 2.219346 8.915062 9.581338 44 H 5.759226 4.866043 7.954522 6.319973 5.496431 45 H 9.244675 9.539160 2.743430 10.612910 10.879279 46 H 7.354776 6.618020 2.667357 8.608600 7.975701 47 H 11.249566 11.172438 4.654134 12.615845 12.549385 48 H 9.777734 8.828073 4.627650 11.004657 10.153466 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037197 8.844631 0.000000 24 C 7.818879 2.537353 9.797082 0.000000 25 C 2.088739 7.657310 5.589388 7.946450 0.000000 26 C 8.862939 3.025482 11.097317 1.402697 9.064217 27 C 7.984705 3.773955 9.757050 1.402233 7.758672 28 C 9.902621 4.408293 12.201454 2.424119 9.891016 29 C 9.122064 4.955587 10.990921 2.424830 8.704974 30 C 10.024499 5.215435 12.158399 2.801036 9.731452 31 C 11.252003 6.620272 13.428517 4.229535 10.809436 32 H 4.930825 4.211479 4.838607 5.685552 6.023371 33 H 3.202863 3.816507 6.126076 4.650516 3.870170 34 H 2.644789 4.594469 5.109625 6.045817 4.134127 35 H 6.391992 4.863346 5.725938 4.887792 6.513148 36 H 6.129252 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636316 5.930453 5.351452 7.578925 38 H 3.677035 5.657197 5.118488 5.617437 3.140621 39 H 4.676562 7.271158 3.372597 7.414520 4.264838 40 H 5.005813 8.508708 2.162030 9.979218 6.286147 41 H 5.754877 9.427748 2.144408 9.833104 5.510596 42 H 1.081211 6.934984 5.133606 8.207321 3.148502 43 H 7.603478 1.080668 9.816030 2.946978 8.462060 44 H 3.134424 8.477094 6.176308 8.510968 1.081432 45 H 9.013435 2.728763 11.340493 2.164408 9.441391 46 H 7.380039 4.038003 8.852418 2.146097 7.047852 47 H 10.755471 5.068601 13.191470 3.407418 10.804121 48 H 9.450333 5.897568 11.144760 3.408387 8.807513 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717031 2.451642 2.451808 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725509 4.966998 6.828982 6.204693 7.040116 34 H 7.068889 6.511096 8.290269 7.818767 8.626464 35 H 6.226424 4.672821 7.165454 5.859215 7.012552 36 H 7.684409 6.353343 8.742046 7.592871 8.706707 37 H 6.512765 5.538041 7.608118 6.788530 7.732869 38 H 6.938071 5.278522 7.794410 6.355122 7.544672 39 H 8.800230 7.018371 9.686722 8.094074 9.376970 40 H 11.145377 10.239277 12.382388 11.570185 12.582162 41 H 11.211812 9.487220 12.145808 10.566716 11.856794 42 H 9.183081 8.533717 10.303088 9.726968 10.555364 43 H 2.918083 4.319908 4.253430 5.319745 5.296388 44 H 9.627887 8.173481 10.343164 8.998758 10.058160 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148060 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357896 3.258344 0.000000 34 H 9.988496 2.601623 1.779663 0.000000 35 H 8.253812 3.058795 4.256966 4.739253 0.000000 36 H 9.985146 2.498109 4.714013 4.523973 1.776346 37 H 9.041030 2.475312 4.855035 4.871368 1.774353 38 H 8.712696 4.031751 2.592359 3.460473 3.481579 39 H 10.525763 4.311677 4.524648 4.584618 3.532026 40 H 13.939635 4.492691 6.144238 4.648626 6.441872 41 H 13.001248 5.798418 6.596812 6.120343 5.549360 42 H 11.829096 4.890920 3.587056 2.544328 6.824867 43 H 6.630531 5.144576 4.654976 5.374497 5.920462 44 H 11.039495 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837092 5.912204 7.075682 6.696525 46 H 4.596278 5.570193 4.496245 6.015870 3.807031 47 H 2.674027 8.950328 7.709035 9.123490 8.187721 48 H 2.674470 8.045955 6.706687 8.351611 6.071852 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154010 4.697137 2.411792 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345638 4.643436 43 H 6.815850 5.598358 6.650638 8.331593 9.348623 44 H 7.243032 8.325244 3.664403 4.647505 7.102014 45 H 7.999398 6.733042 7.454288 9.302717 11.181024 46 H 5.516829 4.916983 4.383115 6.004446 9.485090 47 H 9.730303 8.526110 8.819263 10.742553 13.283889 48 H 7.835121 7.195721 6.452910 8.072279 11.914039 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773458 4.165658 9.284025 0.000000 45 H 11.648915 9.211008 2.254674 10.087544 0.000000 46 H 8.470175 7.992522 4.791078 7.437671 4.296215 47 H 13.195932 11.108652 4.702317 11.263243 2.453245 48 H 10.512150 10.144099 6.341852 8.983186 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497067718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3504. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3504. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2835 2652. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002930 -0.000002042 2 9 0.000000434 -0.000002125 -0.000000352 3 9 -0.000000299 0.000001388 0.000000436 4 8 -0.000000299 0.000001380 0.000000621 5 7 0.000000026 -0.000000894 0.000002967 6 7 0.000000038 -0.000000250 -0.000001472 7 7 -0.000000144 0.000000345 0.000003643 8 7 -0.000000001 -0.000001005 0.000005242 9 7 -0.000000375 0.000002170 -0.000000807 10 6 -0.000000048 0.000000087 0.000000226 11 6 0.000000106 -0.000000351 -0.000001510 12 6 0.000000218 -0.000001259 0.000001348 13 6 -0.000000107 0.000000413 0.000000263 14 6 -0.000000123 0.000001025 -0.000002601 15 6 0.000000233 -0.000001009 -0.000001564 16 6 0.000000157 -0.000000666 -0.000000079 17 6 -0.000000350 0.000001884 0.000000668 18 6 0.000000271 -0.000001162 -0.000001589 19 6 0.000000091 -0.000000402 0.000000055 20 6 -0.000000456 0.000002241 0.000000650 21 6 0.000000274 -0.000001720 0.000003804 22 6 0.000000562 -0.000002659 -0.000001870 23 6 -0.000000247 0.000001068 0.000000406 24 6 0.000000161 -0.000000449 -0.000001449 25 6 -0.000000167 0.000000302 0.000004921 26 6 0.000000371 -0.000001283 -0.000001707 27 6 -0.000000166 0.000001087 -0.000001050 28 6 0.000000194 -0.000000568 -0.000001704 29 6 -0.000000178 0.000001753 -0.000000756 30 6 -0.000000076 0.000000935 -0.000001148 31 6 -0.000000539 0.000001531 -0.000000814 32 1 0.000000309 -0.000001249 -0.000001848 33 1 0.000000229 -0.000001375 0.000001363 34 1 0.000000445 -0.000002296 0.000000957 35 1 -0.000000326 0.000001902 -0.000002259 36 1 -0.000000211 0.000001476 -0.000002548 37 1 -0.000000024 0.000000659 -0.000003787 38 1 -0.000000332 0.000001441 0.000001750 39 1 -0.000000583 0.000002769 0.000000820 40 1 0.000000259 -0.000001295 -0.000000201 41 1 -0.000000705 0.000003378 0.000000932 42 1 0.000000463 -0.000002749 0.000003452 43 1 0.000000778 -0.000003586 -0.000002133 44 1 -0.000000400 0.000001170 0.000005848 45 1 0.000000538 -0.000002474 -0.000002094 46 1 -0.000000342 0.000001708 -0.000000763 47 1 0.000000272 -0.000001278 -0.000001795 48 1 -0.000000591 0.000002921 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000025 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= 2.00D-11 DEPred=-3.71D-11 R=-5.40D-01 Trust test=-5.40D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.85750524D-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: 0.82933 0.17067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 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-3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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=-1.407277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702337 2.570464 2 9 0 -3.564998 -1.114185 1.737621 3 9 0 -6.999095 -1.095559 -1.435155 4 8 0 -0.862145 0.280422 -1.255492 5 7 0 -2.126954 2.034442 0.725092 6 7 0 1.548481 -1.023540 0.234880 7 7 0 -1.823597 2.734439 -0.388018 8 7 0 -3.505514 3.733550 0.729347 9 7 0 8.645261 0.941851 -1.674433 10 6 0 -1.552605 -0.212114 -0.136553 11 6 0 -0.885703 -1.564377 0.263636 12 6 0 -1.427514 0.802195 1.023179 13 6 0 -3.028601 -0.454407 -0.474305 14 6 0 -0.803189 -2.516037 -0.931001 15 6 0 0.477802 -1.384746 0.873804 16 6 0 -3.962325 -0.889776 0.466345 17 6 0 -3.505768 -0.248685 -1.770253 18 6 0 2.649116 -0.969158 1.059422 19 6 0 -5.297603 -1.112387 0.175617 20 6 0 -4.837411 -0.458839 -2.113372 21 6 0 -3.131521 2.640531 1.374653 22 6 0 2.401409 -1.305538 2.367206 23 6 0 -5.712466 -0.887610 -1.128202 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680146 3.741454 -0.342048 26 6 0 5.121805 -0.587456 1.254846 27 6 0 4.012606 -0.151099 -0.844345 28 6 0 6.331133 -0.200141 0.703350 29 6 0 5.217114 0.237864 -1.407389 30 6 0 6.385653 0.216258 -0.634577 31 6 0 7.631343 0.616197 -1.208087 32 1 0 -1.529122 -2.009812 1.028744 33 1 0 -0.369372 1.031721 1.173172 34 1 0 -1.842812 0.403431 1.948689 35 1 0 -0.146161 -2.103332 -1.697957 36 1 0 -1.793757 -2.677173 -1.363983 37 1 0 -0.405019 -3.482863 -0.612501 38 1 0 -1.058667 1.234938 -1.317591 39 1 0 -2.798055 0.078660 -2.523531 40 1 0 -5.985816 -1.448934 0.941719 41 1 0 -5.195621 -0.296138 -3.123576 42 1 0 -3.545614 2.261284 2.298620 43 1 0 3.084231 -1.338177 3.204183 44 1 0 -2.700304 4.504351 -1.108257 45 1 0 5.100800 -0.913925 2.289301 46 1 0 3.102743 -0.136552 -1.433725 47 1 0 7.236249 -0.220232 1.300838 48 1 0 5.259470 0.559765 -2.442519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600763 4.267208 6.291880 0.000000 5 N 5.063942 3.606527 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709493 3.119719 4.806286 7 N 5.921062 4.728924 6.523126 2.774726 1.349457 8 N 7.144551 4.951836 6.341173 4.780280 2.188015 9 N 9.346243 12.843668 15.778282 9.539590 11.090180 10 C 3.853425 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661506 2.958340 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088315 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252695 9.966287 4.387395 5.651923 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133425 4.649721 21 C 5.945891 3.797043 6.067249 4.199743 1.341055 22 C 1.710911 6.002583 10.142559 5.127377 5.861576 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631325 11.124447 5.184325 6.609318 25 C 7.062633 5.355857 6.576086 4.014754 2.087749 26 C 4.699993 8.716137 12.426202 6.546959 7.726545 27 C 4.971361 8.063135 11.067910 4.911054 6.703276 28 C 6.074220 9.991926 13.530335 7.470693 8.748318 29 C 6.288587 9.425742 12.288798 6.081306 7.855603 30 C 6.761533 10.315660 13.472686 7.274629 8.810163 31 C 8.186047 11.705958 14.731986 8.500255 10.048530 32 H 2.768401 2.334404 6.068547 3.302691 4.099464 33 H 3.267967 3.890441 7.435181 2.589534 2.072515 34 H 3.397277 2.305131 6.347017 3.353151 2.058671 35 H 4.379796 4.946722 6.931622 2.527982 5.188053 36 H 4.785277 3.898740 5.440783 3.102747 5.164744 37 H 3.825533 4.595560 7.061007 3.845090 5.932527 38 H 5.197538 4.597215 6.382298 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850846 40 H 6.934186 2.570191 2.607899 5.836986 5.203043 41 H 8.351360 5.192241 2.596606 4.754069 5.446151 42 H 5.850907 3.421825 6.093932 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171098 6.684078 44 H 7.997365 6.357252 7.067211 4.608913 3.128953 45 H 4.430975 8.685650 12.661439 7.039087 7.961159 46 H 4.901272 7.447950 10.147257 3.990736 6.059986 47 H 6.773856 10.846975 14.522289 8.507025 9.648037 48 H 7.112382 9.906912 12.410774 6.241894 8.171150 6 7 8 9 10 6 N 0.000000 7 N 5.087368 0.000000 8 N 6.958251 2.252903 0.000000 9 N 7.607399 10.698842 12.696971 0.000000 10 C 3.226935 2.969654 4.486858 10.377533 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579284 2.425268 3.605171 10.428682 1.545785 13 C 4.666534 3.410018 4.383515 11.818160 1.533410 14 C 3.019467 5.376204 7.008327 10.088750 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294069 4.653277 12.918553 2.574774 17 C 5.492394 3.693143 4.701723 12.209589 2.546597 18 C 1.376308 5.984721 7.752669 6.861463 4.433727 19 C 6.846918 5.213874 5.196278 14.214290 3.864318 20 C 6.827357 4.717727 5.237473 13.562340 3.841697 21 C 6.052018 2.196928 1.323246 12.283120 3.593648 22 C 2.313833 6.462456 7.935157 7.769896 4.806102 23 C 7.389034 5.365671 5.447591 14.484116 4.329446 24 C 2.452421 6.704203 8.605415 5.392099 5.544180 25 C 6.396819 1.322826 1.352472 11.742141 4.116343 26 C 3.741543 7.872267 9.663222 4.830549 6.828223 27 C 2.828036 6.526548 8.607504 4.831675 5.610371 28 C 4.875572 8.735128 10.594065 3.509015 7.928361 29 C 4.212725 7.539471 9.636893 3.509857 6.902652 30 C 5.068657 8.590332 10.586161 2.591064 7.965392 31 C 6.463134 9.723958 11.726087 1.162565 9.283275 32 H 3.327852 4.960026 6.081280 10.933323 2.142473 33 H 2.963554 2.729713 4.163201 9.454128 2.159293 34 H 4.058850 3.300632 3.916767 11.109302 2.193480 35 H 2.788122 5.285241 7.158649 9.303912 2.827150 36 H 4.057268 5.498995 6.957694 11.052909 2.764282 37 H 3.253074 6.381035 7.968076 10.129826 3.498754 38 H 3.782606 1.922947 4.052169 9.714909 1.932041 39 H 5.264604 3.544453 4.943676 11.507196 2.708017 40 H 7.579328 6.049205 5.749359 15.054186 4.727129 41 H 7.569099 5.295113 5.825792 13.971494 4.711786 42 H 6.403038 3.226026 2.152159 12.889666 4.002481 43 H 3.357720 7.319623 8.675941 7.741090 5.824842 44 H 7.100265 2.102367 2.149252 11.905200 4.950400 45 H 4.105074 8.271993 9.904601 5.631900 7.116538 46 H 2.446777 5.796975 7.957740 5.651584 4.833284 47 H 5.842283 9.677971 11.460561 3.491130 8.905623 48 H 4.842185 7.688954 9.846755 3.492782 7.233094 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444989 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572701 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568921 7.040526 5.325686 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166605 6.699133 8.332873 6.603249 4.727328 27 C 5.217126 5.830208 7.057444 5.365848 4.119316 28 C 7.357799 7.829660 9.436956 7.676785 5.974431 29 C 6.579116 7.097691 8.327167 6.637391 5.504343 30 C 7.539898 8.008562 9.439473 7.696282 6.304057 31 C 8.914087 9.331455 10.738670 9.001611 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758319 3.870535 2.129939 3.639794 4.941122 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626458 5.709688 3.426319 5.387838 7.025087 42 H 5.084483 2.870895 3.915533 6.385464 5.613512 43 H 4.945539 5.449203 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353317 6.867825 8.598595 6.913335 4.857717 46 H 4.563707 5.238402 6.214088 4.601194 3.711199 47 H 8.297507 8.728302 10.419843 8.653577 6.871322 48 H 7.042613 7.535622 8.578726 6.964272 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286964 6.822389 4.495997 4.968146 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913193 7.792712 1.469597 9.263348 9.160906 25 C 4.872963 4.317712 7.249484 5.538848 5.043198 26 C 9.123297 9.148825 2.509597 10.488296 10.514153 27 C 8.115606 7.575802 2.480455 9.415115 8.945834 28 C 10.319256 10.143258 3.778283 11.676395 11.521164 29 C 9.436342 8.743973 3.759877 10.718599 10.103331 30 C 10.464988 9.967253 4.270428 11.786441 11.340184 31 C 11.810369 11.184779 5.698907 13.117176 12.547712 32 H 2.737014 3.852672 4.305993 3.966692 4.819044 33 H 4.135343 4.487780 3.623221 5.466239 5.743388 34 H 2.891723 4.125677 4.780399 4.168581 5.119714 35 H 4.551926 3.838216 4.086938 5.570424 4.988463 36 H 3.353741 2.998932 5.341285 4.134715 3.840107 37 H 4.532376 4.627628 4.294390 5.493420 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668795 4.780927 7.095495 4.354109 5.341674 43 H 7.573029 8.328271 2.219346 8.915062 9.581338 44 H 5.759225 4.866042 7.954523 6.319972 5.496430 45 H 9.244674 9.539158 2.743430 10.612910 10.879278 46 H 7.354780 6.618024 2.667357 8.608603 7.975703 47 H 11.249566 11.172437 4.654134 12.615844 12.549384 48 H 9.777738 8.828076 4.627650 11.004659 10.153468 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037196 8.844631 0.000000 24 C 7.818882 2.537354 9.797082 0.000000 25 C 2.088739 7.657309 5.589387 7.946454 0.000000 26 C 8.862937 3.025482 11.097317 1.402697 9.064214 27 C 7.984717 3.773956 9.757051 1.402233 7.758685 28 C 9.902620 4.408293 12.201454 2.424119 9.891015 29 C 9.122077 4.955588 10.990922 2.424830 8.704988 30 C 10.024505 5.215435 12.158400 2.801036 9.731459 31 C 11.252010 6.620272 13.428517 4.229535 10.809443 32 H 4.930824 4.211479 4.838607 5.685552 6.023371 33 H 3.202863 3.816507 6.126076 4.650519 3.870170 34 H 2.644789 4.594469 5.109625 6.045820 4.134127 35 H 6.391991 4.863346 5.725938 4.887791 6.513149 36 H 6.129251 5.779496 4.314443 6.389364 6.559636 37 H 6.991319 4.636317 5.930453 5.351451 7.578925 38 H 3.677035 5.657196 5.118488 5.617438 3.140621 39 H 4.676561 7.271158 3.372597 7.414520 4.264837 40 H 5.005812 8.508708 2.162030 9.979219 6.286146 41 H 5.754875 9.427748 2.144408 9.833104 5.510595 42 H 1.081211 6.934984 5.133604 8.207325 3.148502 43 H 7.603478 1.080668 9.816030 2.946979 8.462059 44 H 3.134424 8.477094 6.176307 8.510971 1.081432 45 H 9.013427 2.728762 11.340492 2.164409 9.441381 46 H 7.380056 4.038003 8.852420 2.146097 7.047872 47 H 10.755468 5.068601 13.191469 3.407417 10.804116 48 H 9.450351 5.897569 11.144762 3.408387 8.807533 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137917 8.072447 7.516548 8.388426 33 H 5.725507 4.967008 6.828981 6.204703 7.040121 34 H 7.068887 6.511103 8.290268 7.818775 8.626467 35 H 6.226426 4.672816 7.165455 5.859210 7.012550 36 H 7.684411 6.353339 8.742047 7.592867 8.706705 37 H 6.512768 5.538034 7.608119 6.788523 7.732866 38 H 6.938068 5.278529 7.794408 6.355128 7.544675 39 H 8.800229 7.018373 9.686721 8.094076 9.376971 40 H 11.145377 10.239279 12.382388 11.570188 12.582163 41 H 11.211811 9.487221 12.145807 10.566717 11.856794 42 H 9.183079 8.533728 10.303089 9.726980 10.555370 43 H 2.918083 4.319909 4.253430 5.319746 5.296389 44 H 9.627883 8.173495 10.343162 8.998772 10.058167 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357901 3.258344 0.000000 34 H 9.988500 2.601623 1.779663 0.000000 35 H 8.253810 3.058795 4.256966 4.739253 0.000000 36 H 9.985144 2.498109 4.714013 4.523973 1.776346 37 H 9.041026 2.475312 4.855035 4.871368 1.774353 38 H 8.712699 4.031751 2.592358 3.460473 3.481580 39 H 10.525763 4.311678 4.524648 4.584618 3.532026 40 H 13.939636 4.492692 6.144238 4.648626 6.441871 41 H 13.001248 5.798418 6.596812 6.120343 5.549360 42 H 11.829103 4.890919 3.587056 2.544328 6.824866 43 H 6.630531 5.144576 4.654975 5.374497 5.920462 44 H 11.039503 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837094 5.912197 7.075677 6.696530 46 H 4.596277 5.570192 4.496260 6.015881 3.807022 47 H 2.674027 8.950328 7.709031 9.123488 8.187723 48 H 2.674470 8.045954 6.706700 8.351621 6.071845 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154011 4.697138 2.411792 0.000000 40 H 4.939453 6.139850 6.048507 4.950083 0.000000 41 H 4.509787 6.277785 4.766567 2.499769 4.298833 42 H 6.393124 7.164718 4.507246 5.345637 4.643434 43 H 6.815851 5.598359 6.650636 8.331592 9.348624 44 H 7.243032 8.325244 3.664404 4.647505 7.102013 45 H 7.999403 6.733049 7.454282 9.302715 11.181023 46 H 5.516822 4.916971 4.383128 6.004449 9.485093 47 H 9.730305 8.526114 8.819259 10.742551 13.283888 48 H 7.835114 7.195710 6.452921 8.072282 11.914042 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472933 7.598093 0.000000 44 H 5.773458 4.165658 9.284024 0.000000 45 H 11.648914 9.211000 2.254673 10.087534 0.000000 46 H 8.470177 7.992539 4.791079 7.437692 4.296216 47 H 13.195931 11.108649 4.702317 11.263237 2.453245 48 H 10.512152 10.144115 6.341853 8.983207 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496525779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3206 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3374 2954. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002929 -0.000002092 2 9 0.000000430 -0.000002123 -0.000000360 3 9 -0.000000316 0.000001386 0.000000433 4 8 -0.000000304 0.000001416 0.000000625 5 7 0.000000036 -0.000000853 0.000002908 6 7 0.000000016 -0.000000237 -0.000001468 7 7 -0.000000184 0.000000266 0.000003711 8 7 -0.000000045 -0.000000943 0.000005258 9 7 -0.000000478 0.000002154 -0.000000757 10 6 -0.000000065 0.000000084 0.000000237 11 6 0.000000122 -0.000000341 -0.000001482 12 6 0.000000209 -0.000001219 0.000001343 13 6 -0.000000135 0.000000410 0.000000223 14 6 -0.000000128 0.000001017 -0.000002590 15 6 0.000000204 -0.000001032 -0.000001535 16 6 0.000000212 -0.000000656 -0.000000080 17 6 -0.000000322 0.000001875 0.000000710 18 6 0.000000362 -0.000001157 -0.000001562 19 6 0.000000084 -0.000000406 0.000000089 20 6 -0.000000431 0.000002247 0.000000637 21 6 0.000000359 -0.000001790 0.000003785 22 6 0.000000549 -0.000002657 -0.000001895 23 6 -0.000000260 0.000001075 0.000000374 24 6 0.000000168 -0.000000454 -0.000001449 25 6 -0.000000131 0.000000294 0.000004895 26 6 0.000000274 -0.000001318 -0.000001716 27 6 -0.000000229 0.000001073 -0.000000975 28 6 0.000000144 -0.000000675 -0.000001457 29 6 -0.000000424 0.000001768 -0.000000869 30 6 -0.000000228 0.000000887 -0.000001071 31 6 -0.000000005 0.000001690 -0.000001062 32 1 0.000000313 -0.000001245 -0.000001859 33 1 0.000000212 -0.000001381 0.000001361 34 1 0.000000447 -0.000002296 0.000000960 35 1 -0.000000322 0.000001903 -0.000002266 36 1 -0.000000208 0.000001475 -0.000002549 37 1 -0.000000026 0.000000662 -0.000003791 38 1 -0.000000323 0.000001419 0.000001740 39 1 -0.000000599 0.000002759 0.000000824 40 1 0.000000249 -0.000001294 -0.000000194 41 1 -0.000000709 0.000003373 0.000000935 42 1 0.000000447 -0.000002745 0.000003478 43 1 0.000000781 -0.000003581 -0.000002139 44 1 -0.000000407 0.000001182 0.000005841 45 1 0.000000552 -0.000002488 -0.000002122 46 1 -0.000000327 0.000001730 -0.000000757 47 1 0.000000337 -0.000001288 -0.000001794 48 1 -0.000000567 0.000002965 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000001599 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 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= 1.91D-11 DEPred=-1.41D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.12143146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 -0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 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A59 2.25386 -0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13423 0.00000 0.00000 -0.00001 -0.00001 3.13422 D5 -2.80787 -0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72786 0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 -0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 0.00000 0.00000 0.00000 0.00000 1.09877 D12 -3.12427 0.00000 0.00000 0.00000 0.00000 -3.12427 D13 2.10793 0.00000 0.00000 0.00001 0.00001 2.10794 D14 -2.08959 0.00000 0.00000 0.00001 0.00001 -2.08958 D15 -0.02944 0.00000 0.00000 0.00001 0.00001 -0.02943 D16 -0.00569 -0.00000 0.00000 0.00000 0.00000 -0.00569 D17 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D18 -3.10441 0.00000 0.00000 -0.00000 -0.00000 -3.10441 D19 0.04457 0.00000 0.00000 -0.00000 -0.00000 0.04456 D20 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D21 -3.12261 0.00000 0.00000 0.00000 0.00000 -3.12261 D22 0.00356 0.00000 0.00000 -0.00000 -0.00000 0.00356 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13490 D24 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D25 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D26 0.00806 0.00000 0.00000 -0.00000 -0.00000 0.00806 D27 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D28 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D30 -0.92046 0.00000 0.00000 0.00001 0.00001 -0.92045 D31 1.24678 -0.00000 0.00000 0.00001 0.00001 1.24679 D32 -2.98774 0.00000 0.00000 0.00001 0.00001 -2.98773 D33 -2.99102 0.00000 0.00000 0.00000 0.00000 -2.99102 D34 -0.82378 0.00000 0.00000 0.00000 0.00000 -0.82378 D35 1.22488 0.00000 0.00000 0.00000 0.00000 1.22489 D36 1.17607 0.00000 0.00000 0.00000 0.00000 1.17608 D37 -2.93987 -0.00000 0.00000 0.00000 0.00000 -2.93987 D38 -0.89121 0.00000 0.00000 0.00000 0.00000 -0.89120 D39 1.16809 -0.00000 0.00000 -0.00000 -0.00000 1.16809 D40 -0.91639 0.00000 0.00000 -0.00000 -0.00000 -0.91639 D41 -3.01735 0.00000 0.00000 -0.00000 -0.00000 -3.01735 D42 -3.06381 -0.00000 0.00000 -0.00000 -0.00000 -3.06381 D43 1.13490 0.00000 0.00000 -0.00000 -0.00000 1.13490 D44 -0.96607 -0.00000 0.00000 -0.00000 -0.00000 -0.96607 D45 -0.95781 -0.00000 0.00000 -0.00000 -0.00000 -0.95781 D46 -3.04228 0.00000 0.00000 -0.00000 -0.00000 -3.04228 D47 1.13994 -0.00000 0.00000 -0.00000 -0.00000 1.13994 D48 -3.09302 0.00000 0.00000 0.00000 0.00000 -3.09302 D49 0.05329 0.00000 0.00000 0.00000 0.00000 0.05329 D50 1.12966 0.00000 0.00000 0.00000 0.00000 1.12966 D51 -2.00721 0.00000 0.00000 0.00000 0.00000 -2.00721 D52 -0.98315 -0.00000 0.00000 0.00000 0.00000 -0.98314 D53 2.16317 -0.00000 0.00000 0.00000 0.00000 2.16317 D54 1.12620 0.00000 0.00000 0.00000 0.00000 1.12620 D55 -0.97610 0.00000 0.00000 0.00000 0.00000 -0.97609 D56 -3.06537 0.00000 0.00000 0.00000 0.00000 -3.06537 D57 -1.06867 -0.00000 0.00000 0.00000 0.00000 -1.06867 D58 3.11222 -0.00000 0.00000 0.00000 0.00000 3.11223 D59 1.02295 -0.00000 0.00000 0.00000 0.00000 1.02295 D60 -3.11750 0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06339 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02588 0.00000 0.00000 0.00000 0.00000 -1.02588 D63 1.92459 0.00000 0.00000 0.00002 0.00002 1.92461 D64 -1.24467 0.00000 0.00000 0.00002 0.00002 -1.24465 D65 -2.17972 0.00000 0.00000 0.00002 0.00002 -2.17970 D66 0.93420 0.00000 0.00000 0.00002 0.00002 0.93422 D67 -0.11355 0.00000 0.00000 0.00002 0.00002 -0.11353 D68 3.00038 0.00000 0.00000 0.00002 0.00002 3.00040 D69 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D70 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D72 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D73 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13870 0.00000 0.00000 0.00000 0.00000 -3.13870 D78 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D79 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 0.00000 0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D86 -3.13673 0.00000 0.00000 0.00001 0.00001 -3.13672 D87 3.13967 -0.00000 0.00000 -0.00001 -0.00001 3.13966 D88 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D89 -3.05759 0.00000 0.00000 0.00008 0.00008 -3.05751 D90 0.08448 0.00000 0.00000 0.00008 0.00008 0.08456 D91 0.08753 0.00000 0.00000 0.00009 0.00009 0.08762 D92 -3.05359 0.00000 0.00000 0.00009 0.00009 -3.05350 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D101 -3.13732 0.00000 0.00000 0.00001 0.00001 -3.13731 D102 0.01067 0.00000 0.00000 0.00001 0.00001 0.01068 D103 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00001 0.00001 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00001 -0.00001 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.198223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702364 2.570468 2 9 0 -3.564994 -1.114156 1.737635 3 9 0 -6.999105 -1.095556 -1.435126 4 8 0 -0.862145 0.280388 -1.255510 5 7 0 -2.126932 2.034445 0.725057 6 7 0 1.548475 -1.023545 0.234887 7 7 0 -1.823577 2.734423 -0.388066 8 7 0 -3.505472 3.733568 0.729299 9 7 0 8.645238 0.941923 -1.674409 10 6 0 -1.552603 -0.212128 -0.136560 11 6 0 -0.885708 -1.564389 0.263645 12 6 0 -1.427500 0.802197 1.023157 13 6 0 -3.028602 -0.454416 -0.474303 14 6 0 -0.803199 -2.516065 -0.930980 15 6 0 0.477797 -1.384759 0.873812 16 6 0 -3.962325 -0.889764 0.466358 17 6 0 -3.505772 -0.248711 -1.770252 18 6 0 2.649112 -0.969171 1.059427 19 6 0 -5.297606 -1.112370 0.175639 20 6 0 -4.837419 -0.458861 -2.113362 21 6 0 -3.131486 2.640555 1.374618 22 6 0 2.401409 -1.305560 2.367208 23 6 0 -5.712473 -0.887611 -1.128182 24 6 0 3.944247 -0.567406 0.492925 25 6 0 -2.680114 3.741448 -0.342103 26 6 0 5.121815 -0.587553 1.254822 27 6 0 4.012576 -0.150987 -0.844305 28 6 0 6.331139 -0.200219 0.703331 29 6 0 5.217081 0.237994 -1.407344 30 6 0 6.385637 0.216295 -0.634561 31 6 0 7.631324 0.616253 -1.208067 32 1 0 -1.529130 -2.009811 1.028759 33 1 0 -0.369356 1.031716 1.173143 34 1 0 -1.842798 0.403448 1.948675 35 1 0 -0.146166 -2.103374 -1.697939 36 1 0 -1.793768 -2.677198 -1.363962 37 1 0 -0.405039 -3.482890 -0.612467 38 1 0 -1.058662 1.234904 -1.317621 39 1 0 -2.798060 0.078617 -2.523537 40 1 0 -5.985819 -1.448900 0.941748 41 1 0 -5.195631 -0.296173 -3.123568 42 1 0 -3.545575 2.261327 2.298594 43 1 0 3.084233 -1.338197 3.204185 44 1 0 -2.700270 4.504334 -1.108324 45 1 0 5.100826 -0.914119 2.289247 46 1 0 3.102699 -0.136369 -1.433663 47 1 0 7.236270 -0.220386 1.300795 48 1 0 5.259420 0.559984 -2.442448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600778 4.267208 6.291880 0.000000 5 N 5.063967 3.606526 6.180725 2.932413 0.000000 6 N 2.560063 5.330481 8.709491 3.119713 4.806265 7 N 5.921087 4.728922 6.523125 2.774724 1.349457 8 N 7.144575 4.951839 6.341186 4.780282 2.188015 9 N 9.346241 12.843647 15.778277 9.539572 11.090116 10 C 3.853437 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661528 2.958339 6.378668 2.405043 1.447931 13 C 5.010276 2.369735 4.135110 2.417387 2.906184 14 C 3.915795 4.088321 6.376618 2.815838 5.020146 15 C 1.747396 4.142895 7.830638 3.016980 4.300895 16 C 5.223973 1.350692 3.588875 3.734327 3.462166 17 C 6.250057 3.613555 3.610101 2.744753 3.652475 18 C 2.535535 6.252687 9.966285 4.387397 5.651911 19 C 6.530856 2.332762 2.343063 4.864286 4.500832 20 C 7.395905 4.108364 2.353353 4.133425 4.649725 21 C 5.945913 3.797047 6.067261 4.199746 1.341055 22 C 1.710911 6.002580 10.142559 5.127388 5.861584 23 C 7.490147 3.588300 1.338984 4.990603 4.982872 24 C 3.976184 7.631313 11.124444 5.184320 6.609291 25 C 7.062658 5.355858 6.576092 4.014755 2.087749 26 C 4.699993 8.716138 12.426205 6.546973 7.726568 27 C 4.971359 8.063106 11.067899 4.911016 6.703176 28 C 6.074219 9.991923 13.530337 7.470701 8.748323 29 C 6.288585 9.425712 12.288788 6.081269 7.855500 30 C 6.761531 10.315642 13.472682 7.274615 8.810111 31 C 8.186045 11.705939 14.731981 8.500239 10.048472 32 H 2.768399 2.334405 6.068543 3.302691 4.099465 33 H 3.267995 3.890440 7.435181 2.589535 2.072515 34 H 3.397297 2.305129 6.347017 3.353151 2.058671 35 H 4.379785 4.946728 6.931633 2.527982 5.188053 36 H 4.785269 3.898750 5.440790 3.102740 5.164744 37 H 3.825513 4.595563 7.061008 3.845089 5.932527 38 H 5.197558 4.597214 6.382297 0.976513 2.439877 39 H 6.458074 4.490934 4.495786 2.323010 3.850849 40 H 6.934185 2.570191 2.607898 5.836987 5.203043 41 H 8.351363 5.192241 2.596606 4.754068 5.446155 42 H 5.850927 3.421833 6.093948 4.874071 2.130738 43 H 2.446363 6.812722 11.102062 6.171109 6.684088 44 H 7.997390 6.357252 7.067215 4.608914 3.128953 45 H 4.430974 8.685663 12.661446 7.039117 7.961231 46 H 4.901270 7.447908 10.147240 3.990666 6.059830 47 H 6.773856 10.846979 14.522296 8.507044 9.648071 48 H 7.112380 9.906873 12.410759 6.241839 8.171004 6 7 8 9 10 6 N 0.000000 7 N 5.087349 0.000000 8 N 6.958229 2.252903 0.000000 9 N 7.607400 10.698776 12.696883 0.000000 10 C 3.226927 2.969653 4.486861 10.377513 0.000000 11 C 2.493709 4.447933 5.928604 10.043734 1.559975 12 C 3.579264 2.425268 3.605171 10.428635 1.545785 13 C 4.666529 3.410017 4.383523 11.818145 1.533410 14 C 3.019475 5.376202 7.008332 10.088773 2.549673 15 C 1.298095 4.884293 6.487264 8.866452 2.553124 16 C 5.517281 4.294067 4.653284 12.918537 2.574774 17 C 5.492391 3.693143 4.701734 12.209580 2.546597 18 C 1.376308 5.984712 7.752654 6.861463 4.433724 19 C 6.846913 5.213872 5.196287 14.214278 3.864318 20 C 6.827355 4.717728 5.237487 13.562334 3.841697 21 C 6.051995 2.196928 1.323246 12.283042 3.593651 22 C 2.313833 6.462469 7.935163 7.769894 4.806107 23 C 7.389032 5.365670 5.447603 14.484109 4.329447 24 C 2.452421 6.704178 8.605380 5.392099 5.544171 25 C 6.396799 1.322826 1.352472 11.742060 4.116344 26 C 3.741539 7.872297 9.663247 4.830549 6.828231 27 C 2.828040 6.526440 8.607384 4.831675 5.610335 28 C 4.875570 8.735139 10.594068 3.509016 7.928364 29 C 4.212728 7.539359 9.636764 3.509858 6.902617 30 C 5.068657 8.590280 10.586093 2.591065 7.965376 31 C 6.463135 9.723897 11.726008 1.162565 9.283257 32 H 3.327853 4.960025 6.081284 10.933326 2.142472 33 H 2.963528 2.729715 4.163199 9.454074 2.159293 34 H 4.058830 3.300632 3.916767 11.109256 2.193479 35 H 2.788128 5.285239 7.158653 9.303933 2.827151 36 H 4.057273 5.498991 6.957701 11.052929 2.764280 37 H 3.253091 6.381033 7.968080 10.129867 3.498754 38 H 3.782596 1.922946 4.052170 9.714875 1.932041 39 H 5.264602 3.544455 4.943687 11.507189 2.708017 40 H 7.579324 6.049203 5.749368 15.054173 4.727130 41 H 7.569098 5.295114 5.825808 13.971492 4.711786 42 H 6.403016 3.226026 2.152159 12.889588 4.002486 43 H 3.357721 7.319638 8.675948 7.741085 5.824848 44 H 7.100246 2.102367 2.149253 11.905116 4.950401 45 H 4.105067 8.272075 9.904686 5.631902 7.116562 46 H 2.446785 5.796802 7.957559 5.651584 4.833224 47 H 5.842280 9.678014 11.460601 3.491130 8.905636 48 H 4.842190 7.688791 9.846571 3.492782 7.233044 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067795 0.000000 15 C 1.504566 2.904348 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818047 4.486171 17 C 3.568260 3.636861 1.396242 3.626179 4.914316 18 C 3.671853 4.444977 5.903705 4.274699 2.218507 19 C 4.435866 4.400179 2.450246 4.836803 5.823824 20 C 4.742191 4.801621 2.440974 4.680282 6.167011 21 C 4.894827 2.531137 3.606652 6.109618 5.429630 22 C 3.911152 4.572708 6.187378 4.755300 2.436552 23 C 5.068813 5.083769 2.796136 5.176072 6.524920 24 C 4.937105 5.568898 7.040519 5.325694 3.581817 25 C 5.633713 3.474503 4.212386 6.559425 6.142381 26 C 6.166601 6.699149 8.332880 6.603232 4.727325 27 C 5.217130 5.830129 7.057419 5.365892 4.119318 28 C 7.357796 7.829662 9.436959 7.676776 5.974429 29 C 6.579120 7.097613 8.327141 6.637435 5.504344 30 C 7.539899 8.008522 9.439461 7.696299 6.304057 31 C 8.914088 9.331411 10.738657 9.001632 7.714351 32 H 1.094437 2.813850 2.631894 2.150313 2.107714 33 H 2.798851 1.093089 3.463273 4.147566 2.578104 34 H 2.761833 1.089980 2.830703 4.230452 3.120604 35 H 2.164542 4.181929 3.539037 1.090978 2.742197 36 H 2.170719 4.235408 2.693895 1.093006 3.440645 37 H 2.163160 4.699219 4.009218 1.093038 2.718562 38 H 3.219683 2.408842 2.728673 3.779487 3.745093 39 H 3.758317 3.870536 2.129938 3.639792 4.941123 40 H 5.146289 5.084519 3.426270 5.612976 6.464291 41 H 5.626457 5.709690 3.426319 5.387840 7.025087 42 H 5.084487 2.870895 3.915544 6.385471 5.613508 43 H 4.945540 5.449211 7.188817 5.796472 3.496614 44 H 6.481074 4.457462 5.009889 7.274361 6.979283 45 H 6.353307 6.867879 8.598613 6.913292 4.857711 46 H 4.563715 5.238280 6.214047 4.601270 3.711203 47 H 8.297503 8.728326 10.419853 8.653555 6.871319 48 H 7.042620 7.535515 8.578689 6.964335 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638458 6.812396 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738767 4.286975 6.822373 4.496007 4.968158 22 C 6.654565 7.289053 1.372883 8.007193 8.555293 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913185 7.792709 1.469597 9.263342 9.160904 25 C 4.872966 4.317718 7.249473 5.538851 5.043206 26 C 9.123300 9.148833 2.509596 10.488298 10.514160 27 C 8.115582 7.575783 2.480455 9.415096 8.945820 28 C 10.319255 10.143263 3.778282 11.676395 11.521169 29 C 9.436318 8.743955 3.759877 10.718580 10.103318 30 C 10.464975 9.967246 4.270427 11.786431 11.340180 31 C 11.810355 11.184772 5.698907 13.117165 12.547708 32 H 2.737013 3.852668 4.305993 3.966690 4.819040 33 H 4.135343 4.487781 3.623207 5.466239 5.743390 34 H 2.891722 4.125677 4.780386 4.168580 5.119714 35 H 4.551934 3.838223 4.086938 5.570433 4.988472 36 H 3.353749 2.998930 5.341287 4.134724 3.840108 37 H 4.532378 4.627627 4.294397 5.493423 5.571663 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351529 1.084177 6.603573 3.866747 2.148514 40 H 2.152477 3.866009 8.649047 1.083426 3.410674 41 H 3.842000 2.165488 8.915736 3.400197 1.084112 42 H 3.668807 4.780940 7.095477 4.354123 5.341690 43 H 7.573029 8.328275 2.219346 8.915061 9.581341 44 H 5.759226 4.866047 7.954513 6.319974 5.496436 45 H 9.244687 9.539174 2.743427 10.612919 10.879290 46 H 7.354744 6.617991 2.667358 8.608575 7.975680 47 H 11.249572 11.172448 4.654134 12.615850 12.549394 48 H 9.777704 8.828048 4.627651 11.004633 10.153448 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037207 8.844632 0.000000 24 C 7.818848 2.537353 9.797079 0.000000 25 C 2.088739 7.657319 5.589392 7.946424 0.000000 26 C 8.862957 3.025483 11.097321 1.402697 9.064244 27 C 7.984607 3.773953 9.757037 1.402233 7.758567 28 C 9.902620 4.408293 12.201456 2.424119 9.891024 29 C 9.121961 4.955584 10.990908 2.424830 8.704861 30 C 10.024443 5.215433 12.158393 2.801035 9.731397 31 C 11.251939 6.620270 13.428511 4.229534 10.809370 32 H 4.930829 4.211479 4.838604 5.685552 6.023372 33 H 3.202861 3.816516 6.126076 4.650490 3.870170 34 H 2.644789 4.594471 5.109625 6.045796 4.134127 35 H 6.391995 4.863340 5.725947 4.887797 6.513151 36 H 6.129258 5.779492 4.314448 6.389371 6.559636 37 H 6.991323 4.636311 5.930455 5.351469 7.578926 38 H 3.677037 5.657209 5.118488 5.617427 3.140622 39 H 4.676571 7.271164 3.372597 7.414519 4.264844 40 H 5.005820 8.508706 2.162030 9.979212 6.286149 41 H 5.754888 9.427752 2.144408 9.833105 5.510604 42 H 1.081211 6.934984 5.133620 8.207289 3.148501 43 H 7.603482 1.080668 9.816031 2.946977 8.462071 44 H 3.134424 8.477106 6.176311 8.510943 1.081432 45 H 9.013502 2.728765 11.340501 2.164408 9.441469 46 H 7.379892 4.038000 8.852398 2.146097 7.047687 47 H 10.755501 5.068602 13.191477 3.407417 10.804162 48 H 9.450189 5.897565 11.144741 3.408387 8.807347 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788859 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451808 1.428500 32 H 6.805071 6.137923 8.072444 7.516555 8.388428 33 H 5.725527 4.966912 6.828984 6.204610 7.040073 34 H 7.068899 6.511032 8.290267 7.818703 8.626428 35 H 6.226406 4.672862 7.165443 5.859255 7.012566 36 H 7.684395 6.353378 8.742038 7.592906 8.706721 37 H 6.512745 5.538108 7.608110 6.788596 7.732899 38 H 6.938091 5.278463 7.794420 6.355063 7.544648 39 H 8.800239 7.018355 9.686729 8.094058 9.376966 40 H 11.145378 10.239261 12.382386 11.570169 12.582152 41 H 11.211819 9.487212 12.145813 10.566708 11.856793 42 H 9.183094 8.533623 10.303084 9.726869 10.555308 43 H 2.918085 4.319903 4.253430 5.319739 5.296384 44 H 9.627917 8.173373 10.343175 8.998640 10.058103 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873704 2.148060 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357849 3.258345 0.000000 34 H 9.988457 2.601625 1.779663 0.000000 35 H 8.253829 3.058795 4.256961 4.739252 0.000000 36 H 9.985162 2.498110 4.714010 4.523974 1.776346 37 H 9.041064 2.475311 4.855033 4.871367 1.774353 38 H 8.712668 4.031751 2.592360 3.460473 3.481579 39 H 10.525757 4.311673 4.524649 4.584618 3.532031 40 H 13.939624 4.492690 6.144238 4.648625 6.441881 41 H 13.001247 5.798414 6.596813 6.120343 5.549368 42 H 11.829032 4.890926 3.587053 2.544329 6.824872 43 H 6.630526 5.144576 4.654986 5.374501 5.920455 44 H 11.039427 6.955054 4.764171 5.186305 7.108649 45 H 4.580029 6.837082 5.912263 7.075725 6.696485 46 H 4.596278 5.570202 4.496112 6.015775 3.807109 47 H 2.674027 8.950323 7.709059 9.123507 8.187699 48 H 2.674470 8.045964 6.706575 8.351524 6.071913 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980838 4.814774 0.000000 39 H 3.154003 4.697135 2.411792 0.000000 40 H 4.939465 6.139854 6.048506 4.950082 0.000000 41 H 4.509785 6.277783 4.766567 2.499770 4.298833 42 H 6.393135 7.164724 4.507249 5.345648 4.643448 43 H 6.815847 5.598353 6.650650 8.331599 9.348621 44 H 7.243031 8.325245 3.664403 4.647511 7.102015 45 H 7.999363 6.732984 7.454334 9.302732 11.181030 46 H 5.516888 4.917092 4.383010 6.004416 9.485066 47 H 9.730284 8.526083 8.819289 10.742565 13.283892 48 H 7.835173 7.195815 6.452822 8.072254 11.914017 41 42 43 44 45 41 H 0.000000 42 H 6.217985 0.000000 43 H 10.472937 7.598093 0.000000 44 H 5.773465 4.165658 9.284039 0.000000 45 H 11.648925 9.211069 2.254685 10.087627 0.000000 46 H 8.470160 7.992386 4.791071 7.437501 4.296215 47 H 13.195942 11.108676 4.702319 11.263288 2.453247 48 H 10.512137 10.143963 6.341844 8.983009 4.958535 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304507 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758338 0.0625086 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502504281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2490 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002883 -0.000001705 2 9 0.000000482 -0.000002136 -0.000000266 3 9 -0.000000208 0.000001410 0.000000437 4 8 -0.000000266 0.000001426 0.000000641 5 7 0.000000283 -0.000001012 0.000002900 6 7 0.000000153 -0.000000246 -0.000001283 7 7 -0.000000247 0.000000596 0.000003513 8 7 0.000000186 -0.000001014 0.000005088 9 7 -0.000000295 0.000002191 -0.000000828 10 6 -0.000000030 0.000000127 0.000000136 11 6 0.000000109 -0.000000396 -0.000001570 12 6 0.000000210 -0.000001398 0.000001334 13 6 0.000000079 0.000000427 0.000000574 14 6 -0.000000141 0.000001096 -0.000002542 15 6 0.000000386 -0.000000991 -0.000001871 16 6 0.000000055 -0.000000685 -0.000000082 17 6 -0.000000573 0.000001904 0.000000360 18 6 0.000000322 -0.000001056 -0.000001644 19 6 -0.000000072 -0.000000385 -0.000000178 20 6 -0.000000465 0.000002224 0.000000712 21 6 -0.000000075 -0.000001523 0.000003866 22 6 0.000000552 -0.000002706 -0.000002161 23 6 -0.000000178 0.000001040 0.000000545 24 6 -0.000000004 -0.000000485 -0.000001462 25 6 -0.000000178 0.000000210 0.000004970 26 6 0.000000231 -0.000001264 -0.000001793 27 6 -0.000000140 0.000001010 -0.000000853 28 6 0.000000226 -0.000000538 -0.000001760 29 6 -0.000000228 0.000001735 -0.000000766 30 6 -0.000000065 0.000000913 -0.000001071 31 6 -0.000000606 0.000001517 -0.000000819 32 1 0.000000224 -0.000001288 -0.000001812 33 1 0.000000289 -0.000001380 0.000001339 34 1 0.000000411 -0.000002327 0.000001052 35 1 -0.000000307 0.000001911 -0.000002275 36 1 -0.000000260 0.000001455 -0.000002567 37 1 0.000000000 0.000000649 -0.000003786 38 1 -0.000000359 0.000001421 0.000001785 39 1 -0.000000559 0.000002790 0.000000794 40 1 0.000000318 -0.000001282 -0.000000194 41 1 -0.000000667 0.000003380 0.000000977 42 1 0.000000461 -0.000002834 0.000003540 43 1 0.000000748 -0.000003591 -0.000002115 44 1 -0.000000398 0.000001108 0.000005923 45 1 0.000000564 -0.000002463 -0.000002089 46 1 -0.000000312 0.000001700 -0.000000760 47 1 0.000000268 -0.000001267 -0.000001804 48 1 -0.000000568 0.000002911 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005923 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000056 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -3.87D-11 DEPred=-2.20D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.09437606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47037 0.52963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 0.00000 1.90820 A14 1.92498 -0.00000 -0.00000 0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 0.00000 1.89554 A25 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 -0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12375 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 -0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 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2.10987 A73 2.07317 -0.00000 -0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 -0.00000 -0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 0.00000 2.09106 A76 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 -0.00000 0.00000 2.09051 A79 2.10025 -0.00000 -0.00000 0.00000 -0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 0.00000 2.09243 A81 2.09255 -0.00000 -0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 -0.00000 -0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 -0.00000 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0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.269320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702338 2.570469 2 9 0 -3.564997 -1.114172 1.737626 3 9 0 -6.999097 -1.095562 -1.435147 4 8 0 -0.862145 0.280411 -1.255497 5 7 0 -2.126949 2.034444 0.725079 6 7 0 1.548480 -1.023541 0.234884 7 7 0 -1.823592 2.734435 -0.388035 8 7 0 -3.505505 3.733554 0.729327 9 7 0 8.645254 0.941871 -1.674427 10 6 0 -1.552605 -0.212118 -0.136555 11 6 0 -0.885704 -1.564379 0.263641 12 6 0 -1.427511 0.802198 1.023172 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803191 -2.516046 -0.930990 15 6 0 0.477801 -1.384747 0.873809 16 6 0 -3.962325 -0.889771 0.466349 17 6 0 -3.505768 -0.248696 -1.770253 18 6 0 2.649115 -0.969161 1.059425 19 6 0 -5.297604 -1.112382 0.175624 20 6 0 -4.837412 -0.458850 -2.113370 21 6 0 -3.131514 2.640539 1.374638 22 6 0 2.401409 -1.305539 2.367209 23 6 0 -5.712467 -0.887613 -1.128197 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680139 3.741451 -0.342069 26 6 0 5.121812 -0.587504 1.254833 27 6 0 4.012594 -0.151048 -0.844327 28 6 0 6.331138 -0.200183 0.703338 29 6 0 5.217101 0.237920 -1.407370 30 6 0 6.385648 0.216268 -0.634573 31 6 0 7.631338 0.616213 -1.208082 32 1 0 -1.529125 -2.009810 1.028752 33 1 0 -0.369368 1.031722 1.173162 34 1 0 -1.842808 0.403439 1.948685 35 1 0 -0.146162 -2.103346 -1.697948 36 1 0 -1.793759 -2.677183 -1.363972 37 1 0 -0.405024 -3.482871 -0.612485 38 1 0 -1.058666 1.234927 -1.317600 39 1 0 -2.798055 0.078643 -2.523534 40 1 0 -5.985817 -1.448923 0.941728 41 1 0 -5.195622 -0.296155 -3.123575 42 1 0 -3.545606 2.261298 2.298608 43 1 0 3.084232 -1.338174 3.204186 44 1 0 -2.700296 4.504344 -1.108283 45 1 0 5.100814 -0.914017 2.289275 46 1 0 3.102724 -0.136466 -1.433697 47 1 0 7.236262 -0.220312 1.300815 48 1 0 5.259449 0.559862 -2.442488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063949 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119717 4.806281 7 N 5.921068 4.728922 6.523126 2.774725 1.349457 8 N 7.144558 4.951834 6.341175 4.780280 2.188015 9 N 9.346242 12.843662 15.778280 9.539584 11.090162 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945896 3.797042 6.067252 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127379 5.861579 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124445 5.184324 6.609312 25 C 7.062639 5.355856 6.576087 4.014755 2.087750 26 C 4.699993 8.716141 12.426204 6.546966 7.726563 27 C 4.971360 8.063125 11.067904 4.911038 6.703238 28 C 6.074220 9.991928 13.530336 7.470698 8.748329 29 C 6.288586 9.425731 12.288793 6.081291 7.855565 30 C 6.761532 10.315656 13.472684 7.274625 8.810149 31 C 8.186046 11.705954 14.731984 8.500250 10.048514 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267974 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931623 2.527982 5.188052 36 H 4.785275 3.898743 5.440784 3.102746 5.164744 37 H 3.825528 4.595562 7.061006 3.845090 5.932526 38 H 5.197543 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850912 3.421824 6.093935 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171100 6.684080 44 H 7.997371 6.357251 7.067211 4.608914 3.128953 45 H 4.430974 8.685659 12.661443 7.039101 7.961199 46 H 4.901271 7.447933 10.147248 3.990705 6.059921 47 H 6.773856 10.846981 14.522293 8.507035 9.648062 48 H 7.112381 9.906897 12.410766 6.241871 8.171092 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698824 12.696948 0.000000 10 C 3.226933 2.969654 4.486858 10.377527 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428669 1.545785 13 C 4.666532 3.410018 4.383516 11.818155 1.533410 14 C 3.019469 5.376204 7.008328 10.088757 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653276 12.918548 2.574774 17 C 5.492393 3.693144 4.701725 12.209585 2.546597 18 C 1.376308 5.984720 7.752667 6.861463 4.433726 19 C 6.846917 5.213873 5.196278 14.214287 3.864318 20 C 6.827355 4.717728 5.237476 13.562337 3.841697 21 C 6.052013 2.196928 1.323246 12.283099 3.593648 22 C 2.313833 6.462460 7.935160 7.769895 4.806103 23 C 7.389033 5.365671 5.447593 14.484114 4.329446 24 C 2.452421 6.704198 8.605407 5.392099 5.544178 25 C 6.396815 1.322826 1.352472 11.742119 4.116343 26 C 3.741541 7.872288 9.663244 4.830549 6.828229 27 C 2.828038 6.526506 8.607458 4.831675 5.610357 28 C 4.875571 8.735142 10.594080 3.509015 7.928365 29 C 4.212726 7.539429 9.636845 3.509858 6.902639 30 C 5.068657 8.590318 10.586144 2.591064 7.965387 31 C 6.463134 9.723941 11.726067 1.162565 9.283270 32 H 3.327852 4.960026 6.081280 10.933324 2.142472 33 H 2.963548 2.729713 4.163201 9.454113 2.159293 34 H 4.058845 3.300632 3.916767 11.109289 2.193480 35 H 2.788123 5.285240 7.158649 9.303919 2.827150 36 H 4.057269 5.498995 6.957695 11.052915 2.764282 37 H 3.253077 6.381034 7.968076 10.129837 3.498754 38 H 3.782604 1.922947 4.052169 9.714899 1.932041 39 H 5.264603 3.544455 4.943679 11.507193 2.708017 40 H 7.579327 6.049204 5.749359 15.054182 4.727129 41 H 7.569098 5.295114 5.825796 13.971492 4.711786 42 H 6.403033 3.226026 2.152159 12.889646 4.002481 43 H 3.357720 7.319626 8.675943 7.741088 5.824844 44 H 7.100261 2.102367 2.149253 11.905178 4.950400 45 H 4.105070 8.272037 9.904650 5.631901 7.116551 46 H 2.446781 5.796902 7.957664 5.651584 4.833258 47 H 5.842282 9.678000 11.460594 3.491130 8.905632 48 H 4.842187 7.688889 9.846683 3.492782 7.233074 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572704 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568916 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166603 6.699146 8.332878 6.603239 4.727326 27 C 5.217128 5.830177 7.057433 5.365866 4.119317 28 C 7.357797 7.829668 9.436959 7.676778 5.974430 29 C 6.579118 7.097662 8.327156 6.637408 5.504343 30 C 7.539898 8.008551 9.439469 7.696286 6.304057 31 C 8.914088 9.331442 10.738666 9.001617 7.714351 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353312 6.867856 8.598604 6.913312 4.857714 46 H 4.563710 5.238351 6.214070 4.601227 3.711201 47 H 8.297505 8.728320 10.419849 8.653564 6.871320 48 H 7.042617 7.535580 8.578710 6.964298 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286967 6.822387 4.495998 4.968149 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792710 1.469597 9.263347 9.160904 25 C 4.872963 4.317713 7.249483 5.538847 5.043200 26 C 9.123300 9.148829 2.509596 10.488299 10.514156 27 C 8.115597 7.575793 2.480454 9.415107 8.945827 28 C 10.319258 10.143261 3.778283 11.676397 11.521166 29 C 9.436333 8.743965 3.759877 10.718592 10.103324 30 C 10.464985 9.967250 4.270427 11.786438 11.340181 31 C 11.810365 11.184776 5.698907 13.117173 12.547710 32 H 2.737014 3.852671 4.305993 3.966692 4.819042 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168582 5.119715 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353743 2.998931 5.341285 4.134717 3.840106 37 H 4.532377 4.627627 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780930 7.095492 4.354111 5.341678 43 H 7.573029 8.328271 2.219346 8.915063 9.581339 44 H 5.759224 4.866044 7.954522 6.319971 5.496432 45 H 9.244682 9.539166 2.743429 10.612916 10.879283 46 H 7.354764 6.618008 2.667357 8.608591 7.975691 47 H 11.249571 11.172442 4.654134 12.615849 12.549389 48 H 9.777724 8.828063 4.627650 11.004648 10.153458 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037198 8.844632 0.000000 24 C 7.818875 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589388 7.946447 0.000000 26 C 8.862956 3.025482 11.097319 1.402697 9.064236 27 C 7.984675 3.773954 9.757045 1.402233 7.758640 28 C 9.902632 4.408293 12.201456 2.424119 9.891030 29 C 9.122035 4.955586 10.990916 2.424830 8.704941 30 C 10.024489 5.215434 12.158397 2.801036 9.731442 31 C 11.251991 6.620271 13.428515 4.229534 10.809424 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816510 6.126076 4.650512 3.870171 34 H 2.644789 4.594470 5.109626 6.045814 4.134127 35 H 6.391992 4.863344 5.725939 4.887792 6.513149 36 H 6.129252 5.779494 4.314443 6.389365 6.559636 37 H 6.991320 4.636315 5.930453 5.351454 7.578925 38 H 3.677036 5.657199 5.118488 5.617436 3.140621 39 H 4.676564 7.271159 3.372597 7.414519 4.264840 40 H 5.005812 8.508708 2.162030 9.979217 6.286145 41 H 5.754879 9.427748 2.144408 9.833103 5.510598 42 H 1.081211 6.934986 5.133607 8.207317 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462062 44 H 3.134424 8.477098 6.176308 8.510965 1.081432 45 H 9.013471 2.728764 11.340497 2.164408 9.441430 46 H 7.379988 4.038001 8.852409 2.146097 7.047794 47 H 10.755496 5.068601 13.191474 3.407417 10.804149 48 H 9.450287 5.897567 11.144752 3.408387 8.807459 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072446 7.516551 8.388427 33 H 5.725523 4.966971 6.828991 6.204668 7.040108 34 H 7.068899 6.511076 8.290275 7.818748 8.626457 35 H 6.226415 4.672835 7.165447 5.859228 7.012555 36 H 7.684401 6.353355 8.742040 7.592883 8.706710 37 H 6.512752 5.538063 7.608108 6.788550 7.732875 38 H 6.938081 5.278502 7.794417 6.355103 7.544667 39 H 8.800233 7.018364 9.686724 8.094067 9.376968 40 H 11.145380 10.239272 12.382389 11.570180 12.582159 41 H 11.211814 9.487215 12.145809 10.566711 11.856792 42 H 9.183097 8.533689 10.303099 9.726940 10.555354 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627908 8.173448 10.343180 8.998723 10.058150 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357887 3.258344 0.000000 34 H 9.988488 2.601623 1.779663 0.000000 35 H 8.253816 3.058795 4.256965 4.739253 0.000000 36 H 9.985149 2.498109 4.714013 4.523973 1.776346 37 H 9.041036 2.475312 4.855034 4.871367 1.774353 38 H 8.712690 4.031751 2.592358 3.460473 3.481579 39 H 10.525760 4.311676 4.524648 4.584619 3.532026 40 H 13.939633 4.492691 6.144238 4.648626 6.441873 41 H 13.001247 5.798417 6.596812 6.120344 5.549360 42 H 11.829085 4.890920 3.587056 2.544328 6.824866 43 H 6.630529 5.144576 4.654978 5.374497 5.920461 44 H 11.039483 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837088 5.912234 7.075704 6.696508 46 H 4.596278 5.570197 4.496199 6.015837 3.807060 47 H 2.674027 8.950325 7.709053 9.123504 8.187710 48 H 2.674470 8.045959 6.706651 8.351583 6.071874 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939456 6.139851 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345640 4.643435 43 H 6.815850 5.598358 6.650639 8.331593 9.348624 44 H 7.243032 8.325245 3.664404 4.647507 7.102012 45 H 7.999382 6.733014 7.454308 9.302722 11.181029 46 H 5.516852 4.917022 4.383077 6.004433 9.485081 47 H 9.730292 8.526093 8.819277 10.742557 13.283893 48 H 7.835139 7.195752 6.452880 8.072269 11.914031 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472933 7.598093 0.000000 44 H 5.773460 4.165658 9.284028 0.000000 45 H 11.648918 9.211042 2.254679 10.087585 0.000000 46 H 8.470167 7.992475 4.791075 7.437611 4.296215 47 H 13.195935 11.108675 4.702318 11.263273 2.453246 48 H 10.512143 10.144056 6.341848 8.983129 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498933848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3566. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2725 1897. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002933 -0.000002026 2 9 0.000000426 -0.000002120 -0.000000391 3 9 -0.000000296 0.000001388 0.000000439 4 8 -0.000000287 0.000001396 0.000000611 5 7 0.000000182 -0.000000973 0.000002864 6 7 0.000000084 -0.000000235 -0.000001391 7 7 -0.000000201 0.000000331 0.000003667 8 7 0.000000096 -0.000000921 0.000005066 9 7 -0.000000368 0.000002195 -0.000000806 10 6 -0.000000014 0.000000073 0.000000205 11 6 0.000000124 -0.000000355 -0.000001452 12 6 0.000000192 -0.000001202 0.000001332 13 6 -0.000000096 0.000000423 0.000000256 14 6 -0.000000135 0.000001003 -0.000002583 15 6 0.000000236 -0.000001015 -0.000001613 16 6 0.000000162 -0.000000698 0.000000054 17 6 -0.000000413 0.000001883 0.000000583 18 6 0.000000280 -0.000001150 -0.000001593 19 6 0.000000066 -0.000000395 0.000000036 20 6 -0.000000452 0.000002234 0.000000686 21 6 0.000000224 -0.000001676 0.000003813 22 6 0.000000595 -0.000002654 -0.000001967 23 6 -0.000000219 0.000001092 0.000000344 24 6 0.000000108 -0.000000465 -0.000001455 25 6 -0.000000270 0.000000294 0.000005064 26 6 0.000000334 -0.000001296 -0.000001748 27 6 -0.000000163 0.000001089 -0.000000990 28 6 0.000000177 -0.000000620 -0.000001615 29 6 -0.000000301 0.000001763 -0.000000783 30 6 -0.000000100 0.000000921 -0.000001121 31 6 -0.000000430 0.000001551 -0.000000872 32 1 0.000000299 -0.000001246 -0.000001856 33 1 0.000000238 -0.000001379 0.000001362 34 1 0.000000423 -0.000002319 0.000000995 35 1 -0.000000306 0.000001919 -0.000002283 36 1 -0.000000227 0.000001477 -0.000002554 37 1 -0.000000025 0.000000666 -0.000003790 38 1 -0.000000337 0.000001446 0.000001745 39 1 -0.000000574 0.000002764 0.000000835 40 1 0.000000260 -0.000001294 -0.000000185 41 1 -0.000000695 0.000003374 0.000000952 42 1 0.000000437 -0.000002782 0.000003530 43 1 0.000000774 -0.000003583 -0.000002128 44 1 -0.000000390 0.000001141 0.000005868 45 1 0.000000554 -0.000002485 -0.000002101 46 1 -0.000000319 0.000001720 -0.000000759 47 1 0.000000290 -0.000001285 -0.000001802 48 1 -0.000000578 0.000002941 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005868 RMS 0.000001598 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 0.000000020 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 1.82D-11 DEPred=-2.27D-11 R=-8.02D-01 Trust test=-8.02D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.13934351D-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: 0.66485 0.33515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55010 -0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 0.00000 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3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.750899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702341 2.570470 2 9 0 -3.564997 -1.114168 1.737629 3 9 0 -6.999098 -1.095562 -1.435143 4 8 0 -0.862144 0.280406 -1.255499 5 7 0 -2.126945 2.034445 0.725073 6 7 0 1.548479 -1.023542 0.234885 7 7 0 -1.823589 2.734432 -0.388043 8 7 0 -3.505499 3.733557 0.729318 9 7 0 8.645250 0.941883 -1.674423 10 6 0 -1.552604 -0.212120 -0.136556 11 6 0 -0.885705 -1.564381 0.263643 12 6 0 -1.427509 0.802198 1.023168 13 6 0 -3.028601 -0.454412 -0.474304 14 6 0 -0.803193 -2.516050 -0.930987 15 6 0 0.477800 -1.384749 0.873811 16 6 0 -3.962325 -0.889769 0.466352 17 6 0 -3.505768 -0.248700 -1.770253 18 6 0 2.649115 -0.969162 1.059426 19 6 0 -5.297604 -1.112380 0.175627 20 6 0 -4.837413 -0.458854 -2.113368 21 6 0 -3.131509 2.640543 1.374632 22 6 0 2.401409 -1.305542 2.367209 23 6 0 -5.712468 -0.887614 -1.128194 24 6 0 3.944251 -0.567406 0.492922 25 6 0 -2.680134 3.741450 -0.342079 26 6 0 5.121814 -0.587522 1.254829 27 6 0 4.012589 -0.151029 -0.844320 28 6 0 6.331140 -0.200198 0.703334 29 6 0 5.217095 0.237943 -1.407362 30 6 0 6.385646 0.216274 -0.634570 31 6 0 7.631334 0.616222 -1.208079 32 1 0 -1.529126 -2.009810 1.028755 33 1 0 -0.369366 1.031722 1.173158 34 1 0 -1.842806 0.403442 1.948683 35 1 0 -0.146163 -2.103353 -1.697945 36 1 0 -1.793761 -2.677187 -1.363968 37 1 0 -0.405026 -3.482875 -0.612479 38 1 0 -1.058665 1.234922 -1.317605 39 1 0 -2.798056 0.078636 -2.523535 40 1 0 -5.985817 -1.448917 0.941732 41 1 0 -5.195623 -0.296161 -3.123574 42 1 0 -3.545601 2.261305 2.298603 43 1 0 3.084232 -1.338175 3.204187 44 1 0 -2.700291 4.504341 -1.108294 45 1 0 5.100819 -0.914052 2.289265 46 1 0 3.102717 -0.136433 -1.433686 47 1 0 7.236266 -0.220340 1.300806 48 1 0 5.259441 0.559900 -2.442476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063952 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709492 3.119716 4.806278 7 N 5.921071 4.728922 6.523126 2.774725 1.349457 8 N 7.144561 4.951835 6.341177 4.780280 2.188015 9 N 9.346241 12.843659 15.778278 9.539581 11.090152 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661514 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376613 2.815839 5.020146 15 C 1.747397 4.142898 7.830639 3.016978 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387395 5.651920 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945900 3.797042 6.067253 4.199744 1.341055 22 C 1.710911 6.002583 10.142559 5.127381 5.861580 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124445 5.184323 6.609308 25 C 7.062643 5.355856 6.576088 4.014754 2.087750 26 C 4.699993 8.716142 12.426204 6.546969 7.726568 27 C 4.971360 8.063120 11.067902 4.911031 6.703221 28 C 6.074220 9.991928 13.530336 7.470699 8.748332 29 C 6.288586 9.425726 12.288791 6.081285 7.855548 30 C 6.761531 10.315653 13.472683 7.274622 8.810141 31 C 8.186046 11.705950 14.731983 8.500247 10.048505 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267978 3.890441 7.435181 2.589533 2.072515 34 H 3.397285 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946724 6.931625 2.527982 5.188052 36 H 4.785274 3.898745 5.440784 3.102746 5.164744 37 H 3.825526 4.595563 7.061007 3.845090 5.932526 38 H 5.197546 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446154 42 H 5.850915 3.421825 6.093937 4.874069 2.130738 43 H 2.446363 6.812725 11.102062 6.171101 6.684081 44 H 7.997375 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685662 12.661444 7.039107 7.961213 46 H 4.901271 7.447926 10.147245 3.990693 6.059894 47 H 6.773856 10.846982 14.522294 8.507038 9.648070 48 H 7.112381 9.906890 12.410763 6.241861 8.171068 6 7 8 9 10 6 N 0.000000 7 N 5.087361 0.000000 8 N 6.958243 2.252903 0.000000 9 N 7.607399 10.698813 12.696934 0.000000 10 C 3.226932 2.969654 4.486859 10.377524 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579276 2.425268 3.605171 10.428662 1.545785 13 C 4.666531 3.410018 4.383517 11.818153 1.533410 14 C 3.019470 5.376203 7.008328 10.088760 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918546 2.574774 17 C 5.492392 3.693144 4.701726 12.209584 2.546597 18 C 1.376308 5.984718 7.752665 6.861462 4.433726 19 C 6.846916 5.213873 5.196279 14.214284 3.864318 20 C 6.827355 4.717728 5.237478 13.562336 3.841697 21 C 6.052010 2.196928 1.323246 12.283087 3.593649 22 C 2.313833 6.462462 7.935160 7.769894 4.806104 23 C 7.389033 5.365671 5.447594 14.484112 4.329446 24 C 2.452421 6.704194 8.605402 5.392099 5.544176 25 C 6.396812 1.322826 1.352472 11.742106 4.116343 26 C 3.741540 7.872294 9.663250 4.830549 6.828230 27 C 2.828039 6.526487 8.607438 4.831675 5.610351 28 C 4.875571 8.735145 10.594082 3.509015 7.928365 29 C 4.212727 7.539410 9.636824 3.509857 6.902633 30 C 5.068657 8.590310 10.586133 2.591064 7.965385 31 C 6.463134 9.723932 11.726054 1.162565 9.283267 32 H 3.327852 4.960025 6.081281 10.933325 2.142472 33 H 2.963544 2.729713 4.163201 9.454105 2.159293 34 H 4.058842 3.300632 3.916767 11.109282 2.193480 35 H 2.788124 5.285240 7.158649 9.303922 2.827150 36 H 4.057270 5.498994 6.957696 11.052918 2.764282 37 H 3.253080 6.381034 7.968077 10.129843 3.498754 38 H 3.782602 1.922947 4.052169 9.714894 1.932041 39 H 5.264602 3.544455 4.943680 11.507191 2.708017 40 H 7.579327 6.049203 5.749360 15.054180 4.727129 41 H 7.569097 5.295114 5.825798 13.971491 4.711786 42 H 6.403030 3.226026 2.152159 12.889634 4.002482 43 H 3.357720 7.319628 8.675944 7.741087 5.824844 44 H 7.100258 2.102367 2.149252 11.905164 4.950400 45 H 4.105069 8.272052 9.904667 5.631901 7.116555 46 H 2.446782 5.796872 7.957633 5.651584 4.833248 47 H 5.842281 9.678009 11.460603 3.491130 8.905634 48 H 4.842188 7.688861 9.846652 3.492782 7.233066 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572704 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568912 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166602 6.699150 8.332879 6.603235 4.727326 27 C 5.217129 5.830164 7.057429 5.365873 4.119317 28 C 7.357797 7.829669 9.436960 7.676776 5.974430 29 C 6.579119 7.097649 8.327152 6.637415 5.504344 30 C 7.539898 8.008545 9.439468 7.696289 6.304057 31 C 8.914087 9.331436 10.738664 9.001620 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745090 39 H 3.758318 3.870536 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353310 6.867866 8.598608 6.913304 4.857713 46 H 4.563712 5.238330 6.214063 4.601240 3.711202 47 H 8.297504 8.728325 10.419851 8.653559 6.871320 48 H 7.042618 7.535562 8.578704 6.964309 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286968 6.822385 4.495999 4.968150 22 C 6.654565 7.289051 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792710 1.469597 9.263346 9.160904 25 C 4.872963 4.317714 7.249481 5.538848 5.043201 26 C 9.123301 9.148830 2.509596 10.488299 10.514157 27 C 8.115593 7.575789 2.480454 9.415104 8.945824 28 C 10.319258 10.143261 3.778282 11.676397 11.521167 29 C 9.436329 8.743962 3.759877 10.718589 10.103322 30 C 10.464983 9.967249 4.270427 11.786436 11.340181 31 C 11.810362 11.184775 5.698906 13.117171 12.547709 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780395 4.168581 5.119715 35 H 4.551929 3.838217 4.086938 5.570426 4.988464 36 H 3.353744 2.998930 5.341285 4.134718 3.840107 37 H 4.532378 4.627627 4.294391 5.493422 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866010 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668797 4.780931 7.095490 4.354112 5.341679 43 H 7.573029 8.328272 2.219346 8.915063 9.581339 44 H 5.759224 4.866044 7.954520 6.319972 5.496433 45 H 9.244684 9.539168 2.743428 10.612917 10.879285 46 H 7.354758 6.618002 2.667358 8.608586 7.975687 47 H 11.249573 11.172444 4.654133 12.615850 12.549391 48 H 9.777718 8.828058 4.627650 11.004644 10.153454 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037199 8.844632 0.000000 24 C 7.818870 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589388 7.946443 0.000000 26 C 8.862961 3.025482 11.097320 1.402697 9.064243 27 C 7.984657 3.773953 9.757042 1.402233 7.758620 28 C 9.902634 4.408293 12.201456 2.424119 9.891033 29 C 9.122016 4.955585 10.990913 2.424830 8.704920 30 C 10.024480 5.215433 12.158396 2.801035 9.731433 31 C 11.251980 6.620270 13.428513 4.229534 10.809412 32 H 4.930825 4.211480 4.838605 5.685552 6.023371 33 H 3.202863 3.816511 6.126076 4.650508 3.870171 34 H 2.644789 4.594470 5.109626 6.045810 4.134127 35 H 6.391992 4.863344 5.725940 4.887793 6.513149 36 H 6.129253 5.779494 4.314444 6.389366 6.559636 37 H 6.991320 4.636314 5.930453 5.351456 7.578925 38 H 3.677036 5.657201 5.118488 5.617434 3.140621 39 H 4.676565 7.271160 3.372597 7.414519 4.264841 40 H 5.005813 8.508708 2.162030 9.979216 6.286146 41 H 5.754880 9.427749 2.144408 9.833103 5.510599 42 H 1.081211 6.934986 5.133609 8.207312 3.148502 43 H 7.603480 1.080668 9.816031 2.946977 8.462063 44 H 3.134424 8.477099 6.176308 8.510961 1.081432 45 H 9.013486 2.728764 11.340498 2.164408 9.441447 46 H 7.379960 4.038000 8.852405 2.146097 7.047762 47 H 10.755504 5.068601 13.191475 3.407417 10.804159 48 H 9.450260 5.897566 11.144748 3.408387 8.807428 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725528 4.966955 6.828992 6.204653 7.040101 34 H 7.068902 6.511064 8.290276 7.818737 8.626451 35 H 6.226411 4.672843 7.165445 5.859236 7.012558 36 H 7.684398 6.353362 8.742038 7.592890 8.706712 37 H 6.512747 5.538075 7.608105 6.788562 7.732879 38 H 6.938085 5.278491 7.794420 6.355092 7.544663 39 H 8.800235 7.018361 9.686725 8.094064 9.376967 40 H 11.145380 10.239269 12.382389 11.570177 12.582158 41 H 11.211815 9.487214 12.145810 10.566710 11.856792 42 H 9.183101 8.533671 10.303101 9.726922 10.555345 43 H 2.918084 4.319904 4.253430 5.319741 5.296386 44 H 9.627915 8.173427 10.343183 8.998700 10.058140 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357878 3.258344 0.000000 34 H 9.988482 2.601624 1.779663 0.000000 35 H 8.253819 3.058795 4.256964 4.739252 0.000000 36 H 9.985152 2.498109 4.714013 4.523974 1.776346 37 H 9.041041 2.475312 4.855034 4.871367 1.774353 38 H 8.712685 4.031751 2.592359 3.460473 3.481579 39 H 10.525759 4.311676 4.524649 4.584619 3.532026 40 H 13.939631 4.492691 6.144238 4.648626 6.441874 41 H 13.001246 5.798416 6.596812 6.120344 5.549360 42 H 11.829074 4.890921 3.587056 2.544329 6.824867 43 H 6.630527 5.144576 4.654979 5.374498 5.920460 44 H 11.039471 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837086 5.912246 7.075714 6.696499 46 H 4.596278 5.570199 4.496173 6.015819 3.807076 47 H 2.674027 8.950324 7.709059 9.123508 8.187705 48 H 2.674470 8.045961 6.706630 8.351567 6.071885 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154007 4.697136 2.411793 0.000000 40 H 4.939457 6.139852 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345641 4.643437 43 H 6.815850 5.598357 6.650641 8.331594 9.348623 44 H 7.243032 8.325244 3.664403 4.647508 7.102012 45 H 7.999375 6.733001 7.454317 9.302725 11.181030 46 H 5.516863 4.917043 4.383057 6.004427 9.485076 47 H 9.730288 8.526086 8.819282 10.742560 13.283893 48 H 7.835149 7.195770 6.452863 8.072264 11.914027 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598093 0.000000 44 H 5.773461 4.165658 9.284029 0.000000 45 H 11.648920 9.211057 2.254681 10.087602 0.000000 46 H 8.470164 7.992450 4.791073 7.437578 4.296215 47 H 13.195937 11.108682 4.702318 11.263283 2.453247 48 H 10.512140 10.144031 6.341847 8.983095 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500217955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1448 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3332 2999. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002929 -0.000002018 2 9 0.000000429 -0.000002124 -0.000000380 3 9 -0.000000306 0.000001386 0.000000433 4 8 -0.000000295 0.000001386 0.000000622 5 7 0.000000112 -0.000000904 0.000002891 6 7 0.000000044 -0.000000253 -0.000001420 7 7 -0.000000176 0.000000349 0.000003663 8 7 0.000000046 -0.000000962 0.000005147 9 7 -0.000000375 0.000002178 -0.000000805 10 6 -0.000000032 0.000000072 0.000000214 11 6 0.000000116 -0.000000354 -0.000001471 12 6 0.000000206 -0.000001231 0.000001344 13 6 -0.000000102 0.000000415 0.000000273 14 6 -0.000000132 0.000001013 -0.000002589 15 6 0.000000236 -0.000001003 -0.000001622 16 6 0.000000164 -0.000000680 -0.000000017 17 6 -0.000000385 0.000001885 0.000000622 18 6 0.000000285 -0.000001144 -0.000001596 19 6 0.000000072 -0.000000399 0.000000027 20 6 -0.000000457 0.000002239 0.000000672 21 6 0.000000229 -0.000001722 0.000003845 22 6 0.000000575 -0.000002665 -0.000001920 23 6 -0.000000219 0.000001079 0.000000397 24 6 0.000000117 -0.000000459 -0.000001449 25 6 -0.000000196 0.000000272 0.000004989 26 6 0.000000357 -0.000001282 -0.000001718 27 6 -0.000000165 0.000001082 -0.000001026 28 6 0.000000178 -0.000000583 -0.000001664 29 6 -0.000000238 0.000001747 -0.000000769 30 6 -0.000000074 0.000000927 -0.000001136 31 6 -0.000000474 0.000001548 -0.000000851 32 1 0.000000309 -0.000001247 -0.000001855 33 1 0.000000227 -0.000001375 0.000001363 34 1 0.000000434 -0.000002305 0.000000975 35 1 -0.000000316 0.000001910 -0.000002274 36 1 -0.000000218 0.000001477 -0.000002551 37 1 -0.000000024 0.000000664 -0.000003792 38 1 -0.000000333 0.000001452 0.000001741 39 1 -0.000000576 0.000002769 0.000000830 40 1 0.000000265 -0.000001296 -0.000000191 41 1 -0.000000700 0.000003379 0.000000940 42 1 0.000000452 -0.000002765 0.000003489 43 1 0.000000778 -0.000003584 -0.000002125 44 1 -0.000000395 0.000001162 0.000005855 45 1 0.000000545 -0.000002467 -0.000002092 46 1 -0.000000330 0.000001700 -0.000000767 47 1 0.000000279 -0.000001271 -0.000001789 48 1 -0.000000586 0.000002914 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000001597 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 0.000000020 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=-3.75D-12 R= 6.06D-01 Trust test= 6.06D-01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-8.13977752D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 -0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 -0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 -0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80787 0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 0.00000 0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 -0.00000 -0.00000 3.10425 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00000 -0.00000 -0.98690 D11 1.09876 0.00000 0.00000 -0.00000 -0.00000 1.09876 D12 -3.12427 -0.00000 0.00000 -0.00000 -0.00000 -3.12427 D13 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 D14 -2.08959 0.00000 0.00000 -0.00000 -0.00000 -2.08959 D15 -0.02944 -0.00000 0.00000 -0.00000 -0.00000 -0.02945 D16 -0.00569 0.00000 0.00000 -0.00000 -0.00000 -0.00569 D17 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D18 -3.10441 -0.00000 0.00000 0.00000 0.00000 -3.10441 D19 0.04457 -0.00000 0.00000 0.00000 0.00000 0.04457 D20 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D21 -3.12261 -0.00000 0.00000 -0.00000 -0.00000 -3.12261 D22 0.00356 -0.00000 0.00000 0.00000 0.00000 0.00356 D23 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D26 0.00806 -0.00000 0.00000 0.00000 0.00000 0.00806 D27 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D30 -0.92046 -0.00000 0.00000 -0.00000 -0.00000 -0.92046 D31 1.24678 -0.00000 0.00000 -0.00000 -0.00000 1.24678 D32 -2.98774 -0.00000 0.00000 -0.00000 -0.00000 -2.98774 D33 -2.99102 -0.00000 0.00000 -0.00000 -0.00000 -2.99103 D34 -0.82378 -0.00000 0.00000 -0.00000 -0.00000 -0.82379 D35 1.22488 -0.00000 0.00000 -0.00000 -0.00000 1.22488 D36 1.17607 -0.00000 0.00000 -0.00000 -0.00000 1.17607 D37 -2.93987 0.00000 0.00000 -0.00000 -0.00000 -2.93987 D38 -0.89121 -0.00000 0.00000 -0.00000 -0.00000 -0.89121 D39 1.16809 0.00000 0.00000 0.00000 0.00000 1.16809 D40 -0.91639 -0.00000 0.00000 0.00000 0.00000 -0.91638 D41 -3.01735 -0.00000 0.00000 0.00000 0.00000 -3.01735 D42 -3.06381 0.00000 0.00000 0.00000 0.00000 -3.06381 D43 1.13490 -0.00000 0.00000 0.00000 0.00000 1.13490 D44 -0.96607 0.00000 0.00000 0.00000 0.00000 -0.96607 D45 -0.95781 0.00000 0.00000 0.00000 0.00000 -0.95780 D46 -3.04228 -0.00000 0.00000 0.00000 0.00000 -3.04228 D47 1.13994 0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 -0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 -0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98315 0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 -0.00000 0.00000 -0.00000 -0.00000 1.12620 D55 -0.97610 -0.00000 0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 -0.00000 0.00000 -0.00000 -0.00000 -3.06537 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02295 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 -0.00000 -0.00000 1.06339 D62 -1.02588 -0.00000 0.00000 -0.00000 -0.00000 -1.02589 D63 1.92460 -0.00000 0.00000 -0.00001 -0.00001 1.92458 D64 -1.24467 -0.00000 0.00000 -0.00001 -0.00001 -1.24468 D65 -2.17972 -0.00000 0.00000 -0.00001 -0.00001 -2.17973 D66 0.93421 -0.00000 0.00000 -0.00001 -0.00001 0.93420 D67 -0.11354 -0.00000 0.00000 -0.00001 -0.00001 -0.11355 D68 3.00038 -0.00000 0.00000 -0.00001 -0.00001 3.00037 D69 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D70 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D71 3.13611 -0.00000 0.00000 0.00000 0.00000 3.13611 D72 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D73 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D74 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D75 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12935 -0.00000 0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13870 D78 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D79 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D82 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13672 -0.00000 0.00000 -0.00001 -0.00001 -3.13673 D87 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D88 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D89 -3.05753 -0.00000 0.00000 -0.00005 -0.00005 -3.05759 D90 0.08453 -0.00000 0.00000 -0.00005 -0.00005 0.08448 D91 0.08759 -0.00000 0.00000 -0.00006 -0.00006 0.08753 D92 -3.05352 -0.00000 0.00000 -0.00006 -0.00006 -3.05358 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-9.246612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702326 2.570467 2 9 0 -3.564999 -1.114186 1.737619 3 9 0 -6.999092 -1.095564 -1.435161 4 8 0 -0.862144 0.280427 -1.255488 5 7 0 -2.126959 2.034443 0.725096 6 7 0 1.548483 -1.023539 0.234880 7 7 0 -1.823601 2.734442 -0.388013 8 7 0 -3.505523 3.733546 0.729349 9 7 0 8.645264 0.941839 -1.674438 10 6 0 -1.552606 -0.212112 -0.136551 11 6 0 -0.885702 -1.564374 0.263637 12 6 0 -1.427517 0.802197 1.023182 13 6 0 -3.028600 -0.454406 -0.474305 14 6 0 -0.803187 -2.516034 -0.931000 15 6 0 0.477803 -1.384742 0.873806 16 6 0 -3.962325 -0.889777 0.466343 17 6 0 -3.505765 -0.248684 -1.770254 18 6 0 2.649117 -0.969155 1.059423 19 6 0 -5.297603 -1.112390 0.175613 20 6 0 -4.837408 -0.458840 -2.113374 21 6 0 -3.131530 2.640528 1.374654 22 6 0 2.401409 -1.305529 2.367207 23 6 0 -5.712464 -0.887613 -1.128206 24 6 0 3.944256 -0.567406 0.492918 25 6 0 -2.680153 3.741454 -0.342043 26 6 0 5.121807 -0.587458 1.254844 27 6 0 4.012607 -0.151101 -0.844346 28 6 0 6.331135 -0.200146 0.703347 29 6 0 5.217116 0.237859 -1.407391 30 6 0 6.385655 0.216252 -0.634580 31 6 0 7.631346 0.616188 -1.208092 32 1 0 -1.529121 -2.009811 1.028745 33 1 0 -0.369376 1.031724 1.173176 34 1 0 -1.842815 0.403431 1.948692 35 1 0 -0.146160 -2.103327 -1.697957 36 1 0 -1.793755 -2.677172 -1.363982 37 1 0 -0.405015 -3.482859 -0.612501 38 1 0 -1.058668 1.234943 -1.317586 39 1 0 -2.798053 0.078663 -2.523531 40 1 0 -5.985816 -1.448938 0.941714 41 1 0 -5.195616 -0.296138 -3.123579 42 1 0 -3.545624 2.261279 2.298620 43 1 0 3.084231 -1.338165 3.204185 44 1 0 -2.700311 4.504352 -1.108252 45 1 0 5.100802 -0.913926 2.289300 46 1 0 3.102744 -0.136554 -1.433726 47 1 0 7.236252 -0.220238 1.300835 48 1 0 5.259472 0.559758 -2.442522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600759 4.267208 6.291881 0.000000 5 N 5.063937 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330491 8.709493 3.119719 4.806291 7 N 5.921056 4.728923 6.523126 2.774726 1.349457 8 N 7.144547 4.951833 6.341169 4.780279 2.188015 9 N 9.346243 12.843672 15.778281 9.539591 11.090191 10 C 3.853423 2.894129 5.668429 1.404048 2.473727 11 C 2.831030 3.090942 6.362330 2.389893 3.834729 12 C 3.661501 2.958339 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906181 14 C 3.915809 4.088314 6.376610 2.815841 5.020145 15 C 1.747397 4.142900 7.830639 3.016975 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462164 17 C 6.250050 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252697 9.966287 4.387394 5.651927 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395901 4.108364 2.353352 4.133426 4.649721 21 C 5.945886 3.797040 6.067247 4.199743 1.341055 22 C 1.710911 6.002584 10.142560 5.127374 5.861575 23 C 7.490146 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631327 11.124446 5.184325 6.609325 25 C 7.062628 5.355856 6.576084 4.014754 2.087750 26 C 4.699993 8.716141 12.426202 6.546959 7.726551 27 C 4.971361 8.063138 11.067909 4.911055 6.703284 28 C 6.074220 9.991930 13.530335 7.470693 8.748326 29 C 6.288587 9.425745 12.288797 6.081307 7.855613 30 C 6.761533 10.315664 13.472686 7.274630 8.810172 31 C 8.186047 11.705962 14.731985 8.500257 10.048541 32 H 2.768402 2.334405 6.068547 3.302691 4.099463 33 H 3.267961 3.890441 7.435181 2.589533 2.072515 34 H 3.397273 2.305131 6.347018 3.353151 2.058671 35 H 4.379799 4.946720 6.931618 2.527982 5.188052 36 H 4.785279 3.898738 5.440780 3.102750 5.164744 37 H 3.825537 4.595560 7.061006 3.845090 5.932526 38 H 5.197534 4.597214 6.382298 0.976513 2.439876 39 H 6.458066 4.490934 4.495786 2.323011 3.850846 40 H 6.934187 2.570190 2.607899 5.836986 5.203042 41 H 8.351359 5.192241 2.596606 4.754069 5.446151 42 H 5.850903 3.421821 6.093928 4.874066 2.130738 43 H 2.446362 6.812726 11.102063 6.171095 6.684076 44 H 7.997359 6.357251 7.067209 4.608913 3.128953 45 H 4.430975 8.685653 12.661440 7.039086 7.961164 46 H 4.901272 7.447952 10.147256 3.990737 6.059994 47 H 6.773856 10.846979 14.522290 8.507025 9.648045 48 H 7.112382 9.906915 12.410772 6.241896 8.171160 6 7 8 9 10 6 N 0.000000 7 N 5.087373 0.000000 8 N 6.958256 2.252903 0.000000 9 N 7.607399 10.698853 12.696986 0.000000 10 C 3.226937 2.969655 4.486857 10.377536 0.000000 11 C 2.493709 4.447934 5.928601 10.043732 1.559976 12 C 3.579288 2.425268 3.605171 10.428690 1.545785 13 C 4.666534 3.410018 4.383513 11.818161 1.533410 14 C 3.019465 5.376204 7.008326 10.088747 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517288 4.294069 4.653274 12.918555 2.574773 17 C 5.492394 3.693143 4.701720 12.209588 2.546597 18 C 1.376308 5.984723 7.752674 6.861463 4.433728 19 C 6.846918 5.213874 5.196274 14.214291 3.864318 20 C 6.827356 4.717728 5.237470 13.562338 3.841697 21 C 6.052023 2.196928 1.323246 12.283134 3.593647 22 C 2.313833 6.462454 7.935157 7.769896 4.806100 23 C 7.389034 5.365671 5.447588 14.484116 4.329446 24 C 2.452421 6.704209 8.605423 5.392099 5.544182 25 C 6.396824 1.322826 1.352472 11.742155 4.116342 26 C 3.741542 7.872273 9.663232 4.830548 6.828224 27 C 2.828036 6.526556 8.607514 4.831675 5.610374 28 C 4.875572 8.735136 10.594077 3.509015 7.928363 29 C 4.212725 7.539480 9.636905 3.509857 6.902655 30 C 5.068657 8.590341 10.586174 2.591064 7.965395 31 C 6.463134 9.723968 11.726102 1.162565 9.283278 32 H 3.327852 4.960025 6.081279 10.933323 2.142473 33 H 2.963559 2.729712 4.163202 9.454138 2.159293 34 H 4.058854 3.300632 3.916767 11.109310 2.193480 35 H 2.788121 5.285240 7.158647 9.303909 2.827149 36 H 4.057267 5.498997 6.957693 11.052906 2.764283 37 H 3.253070 6.381035 7.968075 10.129818 3.498754 38 H 3.782608 1.922947 4.052168 9.714914 1.932041 39 H 5.264603 3.544454 4.943674 11.507195 2.708018 40 H 7.579329 6.049205 5.749356 15.054188 4.727129 41 H 7.569097 5.295113 5.825789 13.971491 4.711786 42 H 6.403044 3.226026 2.152160 12.889680 4.002479 43 H 3.357720 7.319620 8.675940 7.741090 5.824841 44 H 7.100269 2.102367 2.149252 11.905215 4.950400 45 H 4.105074 8.271998 9.904609 5.631900 7.116539 46 H 2.446777 5.796983 7.957749 5.651584 4.833286 47 H 5.842283 9.677979 11.460573 3.491130 8.905625 48 H 4.842185 7.688965 9.846768 3.492782 7.233097 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818040 4.486173 17 C 3.568261 3.636860 1.396242 3.626176 4.914315 18 C 3.671854 4.444992 5.903708 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823827 20 C 4.742191 4.801620 2.440974 4.680278 6.167010 21 C 4.894824 2.531137 3.606642 6.109611 5.429634 22 C 3.911152 4.572701 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176065 6.524921 24 C 4.937105 5.568926 7.040527 5.325683 3.581817 25 C 5.633712 3.474503 4.212381 6.559423 6.142382 26 C 6.166605 6.699138 8.332874 6.603247 4.727328 27 C 5.217126 5.830214 7.057445 5.365845 4.119315 28 C 7.357799 7.829666 9.436957 7.676782 5.974431 29 C 6.579116 7.097698 8.327168 6.637388 5.504343 30 C 7.539898 8.008569 9.439475 7.696278 6.304057 31 C 8.914087 9.331462 10.738672 9.001607 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578108 34 H 2.761835 1.089980 2.830704 4.230452 3.120611 35 H 2.164542 4.181930 3.539029 1.090978 2.742199 36 H 2.170719 4.235409 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758319 3.870535 2.129939 3.639793 4.941121 40 H 5.146287 5.084519 3.426270 5.612967 6.464294 41 H 5.626457 5.709688 3.426319 5.387836 7.025086 42 H 5.084482 2.870895 3.915530 6.385462 5.613513 43 H 4.945540 5.449201 7.188813 5.796477 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979283 45 H 6.353316 6.867830 8.598596 6.913333 4.857717 46 H 4.563706 5.238408 6.214089 4.601191 3.711199 47 H 8.297507 8.728308 10.419844 8.653574 6.871322 48 H 7.042613 7.535629 8.578727 6.964268 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812396 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738757 4.286962 6.822394 4.495994 4.968143 22 C 6.654566 7.289048 1.372883 8.007195 8.555289 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913195 7.792711 1.469597 9.263349 9.160905 25 C 4.872962 4.317710 7.249488 5.538846 5.043197 26 C 9.123299 9.148825 2.509597 10.488298 10.514153 27 C 8.115608 7.575801 2.480454 9.415116 8.945832 28 C 10.319258 10.143258 3.778283 11.676397 11.521163 29 C 9.436344 8.743973 3.759877 10.718600 10.103330 30 C 10.464990 9.967253 4.270428 11.786442 11.340183 31 C 11.810371 11.184779 5.698907 13.117177 12.547711 32 H 2.737015 3.852673 4.305994 3.966693 4.819044 33 H 4.135343 4.487779 3.623225 5.466240 5.743388 34 H 2.891723 4.125678 4.780403 4.168582 5.119715 35 H 4.551924 3.838213 4.086938 5.570420 4.988459 36 H 3.353739 2.998932 5.341285 4.134712 3.840106 37 H 4.532376 4.627627 4.294387 5.493420 5.571662 38 H 4.015975 2.897299 4.925027 5.070324 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668791 4.780924 7.095501 4.354105 5.341671 43 H 7.573030 8.328269 2.219346 8.915064 9.581337 44 H 5.759224 4.866041 7.954526 6.319970 5.496429 45 H 9.244676 9.539158 2.743430 10.612911 10.879277 46 H 7.354781 6.618023 2.667357 8.608604 7.975701 47 H 11.249568 11.172436 4.654134 12.615846 12.549384 48 H 9.777739 8.828075 4.627650 11.004660 10.153466 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037193 8.844632 0.000000 24 C 7.818890 2.537353 9.797082 0.000000 25 C 2.088739 7.657307 5.589385 7.946460 0.000000 26 C 8.862946 3.025482 11.097317 1.402697 9.064221 27 C 7.984726 3.773955 9.757051 1.402233 7.758694 28 C 9.902631 4.408293 12.201454 2.424119 9.891025 29 C 9.122088 4.955587 10.990922 2.424830 8.704999 30 C 10.024517 5.215435 12.158399 2.801036 9.731470 31 C 11.252023 6.620272 13.428517 4.229534 10.809456 32 H 4.930823 4.211480 4.838608 5.685552 6.023370 33 H 3.202864 3.816505 6.126076 4.650526 3.870171 34 H 2.644789 4.594469 5.109626 6.045825 4.134127 35 H 6.391989 4.863348 5.725933 4.887790 6.513147 36 H 6.129250 5.779496 4.314440 6.389362 6.559636 37 H 6.991318 4.636317 5.930453 5.351445 7.578925 38 H 3.677035 5.657193 5.118489 5.617440 3.140621 39 H 4.676559 7.271156 3.372597 7.414519 4.264836 40 H 5.005809 8.508710 2.162030 9.979221 6.286145 41 H 5.754873 9.427747 2.144408 9.833102 5.510594 42 H 1.081211 6.934986 5.133601 8.207333 3.148502 43 H 7.603477 1.080668 9.816030 2.946979 8.462056 44 H 3.134424 8.477092 6.176306 8.510978 1.081432 45 H 9.013435 2.728763 11.340493 2.164409 9.441387 46 H 7.380065 4.038003 8.852419 2.146097 7.047880 47 H 10.755479 5.068601 13.191470 3.407417 10.804126 48 H 9.450362 5.897569 11.144761 3.408387 8.807545 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137917 8.072447 7.516548 8.388426 33 H 5.725514 4.967016 6.828989 6.204712 7.040130 34 H 7.068893 6.511109 8.290275 7.818782 8.626475 35 H 6.226425 4.672813 7.165453 5.859208 7.012548 36 H 7.684409 6.353337 8.742044 7.592865 8.706703 37 H 6.512763 5.538027 7.608112 6.788516 7.732859 38 H 6.938070 5.278533 7.794411 6.355133 7.544679 39 H 8.800228 7.018372 9.686720 8.094075 9.376970 40 H 11.145379 10.239280 12.382390 11.570189 12.582164 41 H 11.211810 9.487219 12.145805 10.566715 11.856792 42 H 9.183089 8.533737 10.303100 9.726992 10.555383 43 H 2.918083 4.319909 4.253430 5.319745 5.296389 44 H 9.627891 8.173504 10.343172 8.998784 10.058178 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084726 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357910 3.258343 0.000000 34 H 9.988508 2.601623 1.779663 0.000000 35 H 8.253807 3.058795 4.256968 4.739253 0.000000 36 H 9.985141 2.498108 4.714014 4.523973 1.776346 37 H 9.041018 2.475313 4.855035 4.871368 1.774353 38 H 8.712703 4.031751 2.592358 3.460473 3.481579 39 H 10.525762 4.311678 4.524648 4.584619 3.532023 40 H 13.939638 4.492692 6.144238 4.648627 6.441868 41 H 13.001246 5.798419 6.596811 6.120344 5.549355 42 H 11.829117 4.890917 3.587057 2.544328 6.824864 43 H 6.630531 5.144576 4.654973 5.374496 5.920464 44 H 11.039517 6.955053 4.764170 5.186305 7.108647 45 H 4.580027 6.837094 5.912202 7.075682 6.696530 46 H 4.596277 5.570191 4.496268 6.015887 3.807019 47 H 2.674027 8.950328 7.709039 9.123494 8.187722 48 H 2.674470 8.045954 6.706710 8.351628 6.071842 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980847 4.814775 0.000000 39 H 3.154012 4.697137 2.411793 0.000000 40 H 4.939450 6.139850 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298834 42 H 6.393121 7.164717 4.507246 5.345635 4.643430 43 H 6.815851 5.598360 6.650633 8.331590 9.348625 44 H 7.243033 8.325244 3.664403 4.647504 7.102012 45 H 7.999401 6.733044 7.454283 9.302714 11.181025 46 H 5.516820 4.916965 4.383132 6.004448 9.485093 47 H 9.730303 8.526107 8.819262 10.742550 13.283891 48 H 7.835111 7.195703 6.452926 8.072281 11.914043 41 42 43 44 45 41 H 0.000000 42 H 6.217966 0.000000 43 H 10.472932 7.598093 0.000000 44 H 5.773456 4.165658 9.284021 0.000000 45 H 11.648913 9.211009 2.254674 10.087540 0.000000 46 H 8.470175 7.992547 4.791079 7.437701 4.296215 47 H 13.195929 11.108661 4.702317 11.263247 2.453245 48 H 10.512149 10.144127 6.341852 8.983220 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758346 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496464841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 362 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3377 2814. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002997 -0.000002125 2 9 0.000000419 -0.000002124 -0.000000383 3 9 -0.000000287 0.000001385 0.000000452 4 8 -0.000000282 0.000001322 0.000000577 5 7 0.000000020 -0.000000915 0.000002920 6 7 0.000000179 -0.000000234 -0.000001461 7 7 -0.000000122 0.000000348 0.000003575 8 7 0.000000034 -0.000000989 0.000005158 9 7 -0.000000428 0.000002172 -0.000000791 10 6 0.000000040 0.000000063 0.000000228 11 6 0.000000101 -0.000000339 -0.000001459 12 6 0.000000222 -0.000001193 0.000001335 13 6 -0.000000121 0.000000435 0.000000137 14 6 -0.000000118 0.000000959 -0.000002626 15 6 0.000000223 -0.000000986 -0.000001437 16 6 0.000000055 -0.000000723 0.000000074 17 6 -0.000000374 0.000001883 0.000000637 18 6 0.000000165 -0.000001201 -0.000001659 19 6 0.000000155 -0.000000387 0.000000092 20 6 -0.000000520 0.000002215 0.000000701 21 6 0.000000275 -0.000001691 0.000003863 22 6 0.000000632 -0.000002591 -0.000001870 23 6 -0.000000204 0.000001112 0.000000299 24 6 0.000000188 -0.000000455 -0.000001421 25 6 -0.000000220 0.000000282 0.000005054 26 6 0.000000336 -0.000001307 -0.000001717 27 6 -0.000000212 0.000001103 -0.000001050 28 6 0.000000131 -0.000000669 -0.000001476 29 6 -0.000000375 0.000001760 -0.000000815 30 6 -0.000000144 0.000000924 -0.000001155 31 6 -0.000000232 0.000001614 -0.000000936 32 1 0.000000324 -0.000001233 -0.000001854 33 1 0.000000232 -0.000001371 0.000001375 34 1 0.000000423 -0.000002319 0.000000967 35 1 -0.000000316 0.000001922 -0.000002266 36 1 -0.000000216 0.000001490 -0.000002545 37 1 -0.000000040 0.000000673 -0.000003781 38 1 -0.000000352 0.000001483 0.000001763 39 1 -0.000000556 0.000002763 0.000000838 40 1 0.000000248 -0.000001296 -0.000000200 41 1 -0.000000702 0.000003375 0.000000935 42 1 0.000000447 -0.000002737 0.000003471 43 1 0.000000783 -0.000003585 -0.000002138 44 1 -0.000000389 0.000001148 0.000005848 45 1 0.000000546 -0.000002484 -0.000002116 46 1 -0.000000309 0.000001727 -0.000000753 47 1 0.000000322 -0.000001287 -0.000001791 48 1 -0.000000580 0.000002954 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000026 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -1.64D-11 DEPred=-9.25D-12 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.43160141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 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0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.538306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702359 2.570467 2 9 0 -3.564995 -1.114161 1.737633 3 9 0 -6.999103 -1.095556 -1.435131 4 8 0 -0.862145 0.280394 -1.255507 5 7 0 -2.126936 2.034445 0.725063 6 7 0 1.548476 -1.023545 0.234886 7 7 0 -1.823580 2.734426 -0.388058 8 7 0 -3.505480 3.733565 0.729308 9 7 0 8.645242 0.941911 -1.674413 10 6 0 -1.552603 -0.212125 -0.136559 11 6 0 -0.885707 -1.564387 0.263643 12 6 0 -1.427503 0.802197 1.023161 13 6 0 -3.028602 -0.454414 -0.474303 14 6 0 -0.803197 -2.516060 -0.930984 15 6 0 0.477798 -1.384756 0.873810 16 6 0 -3.962325 -0.889766 0.466356 17 6 0 -3.505772 -0.248706 -1.770252 18 6 0 2.649112 -0.969169 1.059426 19 6 0 -5.297606 -1.112373 0.175635 20 6 0 -4.837418 -0.458857 -2.113363 21 6 0 -3.131492 2.640551 1.374624 22 6 0 2.401409 -1.305556 2.367208 23 6 0 -5.712472 -0.887610 -1.128185 24 6 0 3.944248 -0.567406 0.492923 25 6 0 -2.680120 3.741449 -0.342093 26 6 0 5.121813 -0.587535 1.254826 27 6 0 4.012582 -0.151009 -0.844313 28 6 0 6.331138 -0.200204 0.703335 29 6 0 5.217087 0.237970 -1.407352 30 6 0 6.385640 0.216288 -0.634564 31 6 0 7.631327 0.616243 -1.208070 32 1 0 -1.529129 -2.009812 1.028756 33 1 0 -0.369359 1.031717 1.173148 34 1 0 -1.842800 0.403444 1.948677 35 1 0 -0.146165 -2.103366 -1.697943 36 1 0 -1.793766 -2.677193 -1.363967 37 1 0 -0.405035 -3.482885 -0.612474 38 1 0 -1.058663 1.234911 -1.317615 39 1 0 -2.798060 0.078625 -2.523536 40 1 0 -5.985818 -1.448906 0.941743 41 1 0 -5.195630 -0.296166 -3.123569 42 1 0 -3.545582 2.261319 2.298599 43 1 0 3.084232 -1.338193 3.204184 44 1 0 -2.700276 4.504337 -1.108311 45 1 0 5.100821 -0.914082 2.289257 46 1 0 3.102708 -0.136404 -1.433675 47 1 0 7.236266 -0.220357 1.300803 48 1 0 5.259430 0.559942 -2.442461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600775 4.267208 6.291880 0.000000 5 N 5.063962 3.606526 6.180725 2.932413 0.000000 6 N 2.560063 5.330482 8.709492 3.119715 4.806269 7 N 5.921082 4.728923 6.523125 2.774725 1.349457 8 N 7.144571 4.951839 6.341183 4.780282 2.188015 9 N 9.346241 12.843651 15.778278 9.539575 11.090127 10 C 3.853435 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661524 2.958339 6.378667 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906183 14 C 3.915797 4.088320 6.376617 2.815838 5.020146 15 C 1.747397 4.142896 7.830639 3.016980 4.300895 16 C 5.223972 1.350692 3.588875 3.734327 3.462166 17 C 6.250055 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252689 9.966286 4.387397 5.651913 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945909 3.797046 6.067258 4.199746 1.341055 22 C 1.710911 6.002580 10.142559 5.127386 5.861582 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631315 11.124445 5.184322 6.609296 25 C 7.062653 5.355858 6.576090 4.014755 2.087749 26 C 4.699993 8.716138 12.426204 6.546971 7.726563 27 C 4.971360 8.063112 11.067901 4.911024 6.703195 28 C 6.074219 9.991923 13.530337 7.470700 8.748322 29 C 6.288585 9.425718 12.288790 6.081276 7.855520 30 C 6.761531 10.315646 13.472683 7.274618 8.810120 31 C 8.186045 11.705942 14.731982 8.500242 10.048482 32 H 2.768399 2.334405 6.068544 3.302691 4.099465 33 H 3.267989 3.890440 7.435181 2.589534 2.072515 34 H 3.397293 2.305129 6.347016 3.353151 2.058671 35 H 4.379788 4.946727 6.931631 2.527982 5.188052 36 H 4.785270 3.898749 5.440788 3.102741 5.164744 37 H 3.825518 4.595563 7.061008 3.845089 5.932527 38 H 5.197554 4.597214 6.382297 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323010 3.850849 40 H 6.934185 2.570191 2.607898 5.836987 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850923 3.421831 6.093944 4.874071 2.130738 43 H 2.446363 6.812722 11.102061 6.171107 6.684085 44 H 7.997385 6.357252 7.067214 4.608913 3.128953 45 H 4.430974 8.685660 12.661444 7.039112 7.961217 46 H 4.901271 7.447916 10.147244 3.990680 6.059860 47 H 6.773856 10.846978 14.522294 8.507040 9.648064 48 H 7.112381 9.906880 12.410762 6.241850 8.171032 6 7 8 9 10 6 N 0.000000 7 N 5.087353 0.000000 8 N 6.958233 2.252903 0.000000 9 N 7.607399 10.698787 12.696899 0.000000 10 C 3.226928 2.969654 4.486861 10.377516 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579268 2.425268 3.605171 10.428643 1.545785 13 C 4.666530 3.410017 4.383521 11.818148 1.533410 14 C 3.019474 5.376202 7.008331 10.088768 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294068 4.653282 12.918540 2.574774 17 C 5.492392 3.693143 4.701732 12.209582 2.546597 18 C 1.376308 5.984714 7.752657 6.861462 4.433724 19 C 6.846914 5.213872 5.196285 14.214280 3.864318 20 C 6.827356 4.717728 5.237484 13.562335 3.841697 21 C 6.052000 2.196928 1.323246 12.283056 3.593651 22 C 2.313833 6.462466 7.935161 7.769894 4.806106 23 C 7.389033 5.365670 5.447601 14.484110 4.329446 24 C 2.452421 6.704183 8.605386 5.392098 5.544173 25 C 6.396803 1.322826 1.352472 11.742074 4.116344 26 C 3.741540 7.872291 9.663242 4.830548 6.828230 27 C 2.828039 6.526460 8.607406 4.831674 5.610342 28 C 4.875570 8.735137 10.594067 3.509015 7.928363 29 C 4.212727 7.539380 9.636788 3.509857 6.902624 30 C 5.068657 8.590290 10.586106 2.591064 7.965379 31 C 6.463134 9.723908 11.726022 1.162565 9.283260 32 H 3.327853 4.960025 6.081283 10.933325 2.142472 33 H 2.963533 2.729714 4.163200 9.454083 2.159293 34 H 4.058834 3.300632 3.916767 11.109264 2.193479 35 H 2.788127 5.285239 7.158652 9.303929 2.827151 36 H 4.057273 5.498991 6.957699 11.052926 2.764281 37 H 3.253088 6.381033 7.968079 10.129859 3.498754 38 H 3.782599 1.922946 4.052170 9.714881 1.932041 39 H 5.264603 3.544454 4.943685 11.507190 2.708017 40 H 7.579325 6.049203 5.749366 15.054175 4.727130 41 H 7.569099 5.295113 5.825804 13.971493 4.711786 42 H 6.403020 3.226026 2.152159 12.889602 4.002485 43 H 3.357720 7.319634 8.675946 7.741086 5.824847 44 H 7.100250 2.102367 2.149253 11.905130 4.950401 45 H 4.105068 8.272059 9.904670 5.631901 7.116557 46 H 2.446783 5.796834 7.957593 5.651584 4.833236 47 H 5.842281 9.678006 11.460593 3.491130 8.905633 48 H 4.842189 7.688822 9.846605 3.492781 7.233054 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526854 0.000000 14 C 1.529583 3.901188 3.067795 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568261 3.636861 1.396242 3.626179 4.914317 18 C 3.671853 4.444979 5.903705 4.274698 2.218506 19 C 4.435866 4.400179 2.450246 4.836802 5.823825 20 C 4.742191 4.801621 2.440974 4.680282 6.167011 21 C 4.894827 2.531137 3.606650 6.109617 5.429631 22 C 3.911152 4.572707 6.187378 4.755301 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937105 5.568902 7.040521 5.325693 3.581817 25 C 5.633713 3.474503 4.212385 6.559424 6.142381 26 C 6.166602 6.699146 8.332879 6.603236 4.727325 27 C 5.217130 5.830144 7.057424 5.365884 4.119317 28 C 7.357797 7.829661 9.436958 7.676778 5.974429 29 C 6.579120 7.097628 8.327146 6.637427 5.504344 30 C 7.539899 8.008529 9.439464 7.696296 6.304057 31 C 8.914088 9.331418 10.738659 9.001628 7.714350 32 H 1.094437 2.813850 2.631894 2.150313 2.107714 33 H 2.798851 1.093089 3.463272 4.147566 2.578104 34 H 2.761834 1.089980 2.830703 4.230452 3.120606 35 H 2.164542 4.181929 3.539036 1.090978 2.742197 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718562 38 H 3.219683 2.408841 2.728673 3.779487 3.745092 39 H 3.758317 3.870535 2.129938 3.639792 4.941123 40 H 5.146289 5.084519 3.426270 5.612974 6.464292 41 H 5.626457 5.709689 3.426319 5.387840 7.025087 42 H 5.084487 2.870896 3.915541 6.385470 5.613509 43 H 4.945540 5.449209 7.188816 5.796473 3.496614 44 H 6.481074 4.457462 5.009888 7.274360 6.979282 45 H 6.353309 6.867869 8.598609 6.913300 4.857712 46 H 4.563713 5.238303 6.214055 4.601256 3.711202 47 H 8.297503 8.728321 10.419851 8.653560 6.871319 48 H 7.042619 7.535535 8.578696 6.964323 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638459 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738766 4.286973 6.822376 4.496004 4.968155 22 C 6.654564 7.289053 1.372883 8.007193 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913186 7.792710 1.469597 9.263343 9.160905 25 C 4.872965 4.317717 7.249475 5.538850 5.043204 26 C 9.123299 9.148832 2.509596 10.488298 10.514159 27 C 8.115587 7.575787 2.480455 9.415100 8.945823 28 C 10.319255 10.143262 3.778282 11.676395 11.521168 29 C 9.436322 8.743959 3.759877 10.718584 10.103321 30 C 10.464978 9.967248 4.270427 11.786433 11.340181 31 C 11.810357 11.184773 5.698906 13.117167 12.547709 32 H 2.737013 3.852669 4.305993 3.966690 4.819041 33 H 4.135343 4.487781 3.623209 5.466239 5.743389 34 H 2.891722 4.125677 4.780389 4.168580 5.119714 35 H 4.551933 3.838222 4.086938 5.570431 4.988470 36 H 3.353748 2.998930 5.341287 4.134723 3.840108 37 H 4.532378 4.627627 4.294396 5.493423 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603573 3.866747 2.148514 40 H 2.152477 3.866009 8.649047 1.083426 3.410674 41 H 3.842000 2.165488 8.915736 3.400197 1.084112 42 H 3.668804 4.780937 7.095480 4.354120 5.341686 43 H 7.573028 8.328274 2.219346 8.915061 9.581341 44 H 5.759226 4.866046 7.954515 6.319974 5.496435 45 H 9.244684 9.539171 2.743428 10.612917 10.879287 46 H 7.354751 6.617998 2.667358 8.608581 7.975685 47 H 11.249571 11.172446 4.654133 12.615848 12.549392 48 H 9.777711 8.828054 4.627650 11.004638 10.153452 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037204 8.844632 0.000000 24 C 7.818855 2.537353 9.797079 0.000000 25 C 2.088739 7.657317 5.589391 7.946429 0.000000 26 C 8.862953 3.025482 11.097320 1.402697 9.064238 27 C 7.984628 3.773953 9.757040 1.402233 7.758589 28 C 9.902620 4.408293 12.201456 2.424119 9.891022 29 C 9.121983 4.955585 10.990911 2.424830 8.704885 30 C 10.024455 5.215433 12.158395 2.801035 9.731408 31 C 11.251952 6.620270 13.428512 4.229534 10.809383 32 H 4.930828 4.211479 4.838604 5.685552 6.023372 33 H 3.202861 3.816514 6.126076 4.650495 3.870171 34 H 2.644789 4.594471 5.109624 6.045800 4.134127 35 H 6.391994 4.863341 5.725946 4.887796 6.513150 36 H 6.129257 5.779493 4.314448 6.389369 6.559635 37 H 6.991322 4.636312 5.930455 5.351466 7.578926 38 H 3.677037 5.657207 5.118488 5.617430 3.140621 39 H 4.676568 7.271163 3.372597 7.414520 4.264843 40 H 5.005818 8.508706 2.162030 9.979213 6.286148 41 H 5.754885 9.427751 2.144408 9.833105 5.510602 42 H 1.081211 6.934984 5.133616 8.207296 3.148501 43 H 7.603481 1.080668 9.816030 2.946977 8.462068 44 H 3.134424 8.477103 6.176310 8.510948 1.081432 45 H 9.013488 2.728764 11.340499 2.164408 9.441452 46 H 7.379923 4.038000 8.852402 2.146097 7.047722 47 H 10.755494 5.068601 13.191475 3.407417 10.804153 48 H 9.450219 5.897566 11.144745 3.408387 8.807382 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072445 7.516553 8.388428 33 H 5.725523 4.966930 6.828983 6.204627 7.040082 34 H 7.068897 6.511045 8.290267 7.818717 8.626436 35 H 6.226410 4.672854 7.165446 5.859247 7.012564 36 H 7.684398 6.353371 8.742040 7.592899 8.706718 37 H 6.512750 5.538094 7.608112 6.788582 7.732893 38 H 6.938086 5.278476 7.794418 6.355076 7.544654 39 H 8.800237 7.018359 9.686727 8.094062 9.376967 40 H 11.145378 10.239264 12.382386 11.570172 12.582154 41 H 11.211818 9.487214 12.145813 10.566711 11.856794 42 H 9.183091 8.533643 10.303085 9.726890 10.555320 43 H 2.918085 4.319904 4.253429 5.319740 5.296385 44 H 9.627910 8.173396 10.343172 8.998664 10.058115 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357858 3.258345 0.000000 34 H 9.988465 2.601625 1.779663 0.000000 35 H 8.253825 3.058795 4.256962 4.739252 0.000000 36 H 9.985159 2.498110 4.714011 4.523974 1.776346 37 H 9.041057 2.475311 4.855033 4.871367 1.774353 38 H 8.712673 4.031751 2.592360 3.460473 3.481579 39 H 10.525759 4.311674 4.524649 4.584618 3.532030 40 H 13.939626 4.492690 6.144238 4.648625 6.441879 41 H 13.001248 5.798414 6.596813 6.120343 5.549367 42 H 11.829045 4.890925 3.587054 2.544329 6.824871 43 H 6.630526 5.144576 4.654984 5.374500 5.920457 44 H 11.039441 6.955054 4.764171 5.186305 7.108649 45 H 4.580028 6.837084 5.912250 7.075716 6.696494 46 H 4.596277 5.570200 4.496140 6.015795 3.807093 47 H 2.674027 8.950324 7.709054 9.123503 8.187704 48 H 2.674470 8.045962 6.706598 8.351542 6.071900 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980839 4.814774 0.000000 39 H 3.154004 4.697135 2.411792 0.000000 40 H 4.939463 6.139853 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499770 4.298833 42 H 6.393133 7.164723 4.507248 5.345646 4.643445 43 H 6.815848 5.598354 6.650648 8.331597 9.348621 44 H 7.243031 8.325245 3.664403 4.647510 7.102014 45 H 7.999371 6.732997 7.454324 9.302729 11.181029 46 H 5.516876 4.917069 4.383033 6.004423 9.485071 47 H 9.730288 8.526089 8.819283 10.742563 13.283891 48 H 7.835162 7.195795 6.452841 8.072260 11.914022 41 42 43 44 45 41 H 0.000000 42 H 6.217981 0.000000 43 H 10.472936 7.598093 0.000000 44 H 5.773463 4.165658 9.284035 0.000000 45 H 11.648923 9.211056 2.254682 10.087609 0.000000 46 H 8.470164 7.992415 4.791073 7.437537 4.296215 47 H 13.195940 11.108670 4.702318 11.263278 2.453247 48 H 10.512140 10.143992 6.341846 8.983046 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758339 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501725798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3551 3035. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000753 -0.000002862 -0.000001825 2 9 0.000000458 -0.000002136 -0.000000280 3 9 -0.000000316 0.000001392 0.000000407 4 8 -0.000000287 0.000001424 0.000000680 5 7 -0.000000079 -0.000000948 0.000003271 6 7 0.000000036 -0.000000236 -0.000001466 7 7 -0.000000016 0.000000391 0.000003470 8 7 0.000000135 -0.000001263 0.000005368 9 7 -0.000000495 0.000002118 -0.000000741 10 6 -0.000000192 0.000000077 0.000000165 11 6 0.000000028 -0.000000366 -0.000001609 12 6 0.000000258 -0.000001426 0.000001322 13 6 -0.000000101 0.000000389 0.000000477 14 6 -0.000000147 0.000001095 -0.000002562 15 6 0.000000291 -0.000001025 -0.000001748 16 6 0.000000239 -0.000000582 -0.000000361 17 6 -0.000000298 0.000001884 0.000000728 18 6 0.000000346 -0.000001107 -0.000001532 19 6 0.000000038 -0.000000408 -0.000000002 20 6 -0.000000395 0.000002271 0.000000585 21 6 0.000000113 -0.000001528 0.000003692 22 6 0.000000485 -0.000002730 -0.000001957 23 6 -0.000000289 0.000001003 0.000000599 24 6 0.000000112 -0.000000461 -0.000001443 25 6 -0.000000298 0.000000466 0.000004876 26 6 0.000000250 -0.000001273 -0.000001723 27 6 -0.000000203 0.000001014 -0.000000923 28 6 0.000000188 -0.000000585 -0.000001590 29 6 -0.000000315 0.000001737 -0.000000874 30 6 -0.000000249 0.000000857 -0.000001002 31 6 -0.000000042 0.000001704 -0.000001070 32 1 0.000000292 -0.000001273 -0.000001831 33 1 0.000000270 -0.000001358 0.000001352 34 1 0.000000454 -0.000002270 0.000000970 35 1 -0.000000324 0.000001890 -0.000002260 36 1 -0.000000202 0.000001463 -0.000002546 37 1 -0.000000001 0.000000645 -0.000003792 38 1 -0.000000327 0.000001425 0.000001739 39 1 -0.000000606 0.000002781 0.000000791 40 1 0.000000282 -0.000001291 -0.000000206 41 1 -0.000000712 0.000003385 0.000000916 42 1 0.000000534 -0.000002763 0.000003368 43 1 0.000000745 -0.000003586 -0.000002147 44 1 -0.000000385 0.000001162 0.000005851 45 1 0.000000557 -0.000002446 -0.000002102 46 1 -0.000000341 0.000001691 -0.000000778 47 1 0.000000311 -0.000001251 -0.000001793 48 1 -0.000000554 0.000002912 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001599 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 0.000000062 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= 3.73D-11 DEPred=-1.54D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.09798954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31396 0.68604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55011 0.00000 -0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.880696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702336 2.570467 2 9 0 -3.564997 -1.114178 1.737624 3 9 0 -6.999096 -1.095561 -1.435151 4 8 0 -0.862145 0.280417 -1.255495 5 7 0 -2.126952 2.034443 0.725085 6 7 0 1.548481 -1.023540 0.234882 7 7 0 -1.823595 2.734437 -0.388027 8 7 0 -3.505510 3.733552 0.729337 9 7 0 8.645258 0.941861 -1.674430 10 6 0 -1.552605 -0.212116 -0.136554 11 6 0 -0.885704 -1.564378 0.263638 12 6 0 -1.427512 0.802197 1.023175 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803190 -2.516042 -0.930996 15 6 0 0.477801 -1.384746 0.873807 16 6 0 -3.962325 -0.889773 0.466347 17 6 0 -3.505768 -0.248691 -1.770254 18 6 0 2.649116 -0.969159 1.059424 19 6 0 -5.297604 -1.112384 0.175621 20 6 0 -4.837412 -0.458846 -2.113371 21 6 0 -3.131518 2.640535 1.374645 22 6 0 2.401409 -1.305538 2.367207 23 6 0 -5.712467 -0.887612 -1.128199 24 6 0 3.944254 -0.567406 0.492920 25 6 0 -2.680143 3.741453 -0.342059 26 6 0 5.121809 -0.587482 1.254839 27 6 0 4.012600 -0.151072 -0.844335 28 6 0 6.331136 -0.200164 0.703344 29 6 0 5.217108 0.237893 -1.407379 30 6 0 6.385651 0.216263 -0.634575 31 6 0 7.631341 0.616205 -1.208084 32 1 0 -1.529123 -2.009811 1.028748 33 1 0 -0.369370 1.031722 1.173166 34 1 0 -1.842810 0.403435 1.948687 35 1 0 -0.146161 -2.103339 -1.697953 36 1 0 -1.793758 -2.677178 -1.363978 37 1 0 -0.405021 -3.482867 -0.612493 38 1 0 -1.058667 1.234933 -1.317596 39 1 0 -2.798055 0.078651 -2.523533 40 1 0 -5.985816 -1.448928 0.941724 41 1 0 -5.195621 -0.296147 -3.123576 42 1 0 -3.545610 2.261291 2.298614 43 1 0 3.084231 -1.338174 3.204185 44 1 0 -2.700301 4.504347 -1.108270 45 1 0 5.100808 -0.913974 2.289287 46 1 0 3.102733 -0.136507 -1.433710 47 1 0 7.236256 -0.220275 1.300826 48 1 0 5.259460 0.559816 -2.442503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600764 4.267208 6.291880 0.000000 5 N 5.063945 3.606525 6.180723 2.932413 0.000000 6 N 2.560063 5.330488 8.709493 3.119718 4.806284 7 N 5.921065 4.728923 6.523125 2.774726 1.349457 8 N 7.144554 4.951834 6.341173 4.780280 2.188015 9 N 9.346242 12.843665 15.778281 9.539587 11.090171 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661508 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966287 4.387396 5.651923 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945893 3.797042 6.067250 4.199744 1.341055 22 C 1.710911 6.002583 10.142559 5.127378 5.861577 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124446 5.184325 6.609316 25 C 7.062636 5.355856 6.576086 4.014755 2.087750 26 C 4.699993 8.716139 12.426203 6.546963 7.726555 27 C 4.971360 8.063130 11.067907 4.911046 6.703257 28 C 6.074220 9.991927 13.530336 7.470696 8.748325 29 C 6.288586 9.425736 12.288796 6.081298 7.855584 30 C 6.761532 10.315658 13.472686 7.274627 8.810156 31 C 8.186046 11.705956 14.731985 8.500253 10.048523 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267971 3.890441 7.435181 2.589533 2.072515 34 H 3.397279 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946723 6.931623 2.527982 5.188052 36 H 4.785276 3.898742 5.440783 3.102747 5.164744 37 H 3.825531 4.595561 7.061007 3.845090 5.932527 38 H 5.197541 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850908 3.421824 6.093933 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171099 6.684079 44 H 7.997368 6.357251 7.067210 4.608914 3.128953 45 H 4.430975 8.685654 12.661441 7.039095 7.961181 46 H 4.901272 7.447941 10.147253 3.990720 6.059952 47 H 6.773856 10.846978 14.522291 8.507031 9.648051 48 H 7.112382 9.906904 12.410770 6.241882 8.171120 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958249 2.252903 0.000000 9 N 7.607399 10.698834 12.696960 0.000000 10 C 3.226934 2.969654 4.486858 10.377530 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579282 2.425268 3.605171 10.428676 1.545785 13 C 4.666533 3.410018 4.383516 11.818158 1.533410 14 C 3.019468 5.376204 7.008328 10.088754 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653276 12.918551 2.574774 17 C 5.492393 3.693143 4.701724 12.209587 2.546597 18 C 1.376308 5.984721 7.752668 6.861463 4.433727 19 C 6.846917 5.213873 5.196277 14.214288 3.864318 20 C 6.827356 4.717728 5.237475 13.562339 3.841697 21 C 6.052016 2.196928 1.323246 12.283110 3.593648 22 C 2.313833 6.462459 7.935158 7.769896 4.806102 23 C 7.389034 5.365670 5.447592 14.484115 4.329446 24 C 2.452421 6.704201 8.605412 5.392099 5.544179 25 C 6.396818 1.322826 1.352472 11.742131 4.116343 26 C 3.741542 7.872280 9.663235 4.830549 6.828226 27 C 2.828037 6.526527 8.607481 4.831675 5.610364 28 C 4.875572 8.735137 10.594074 3.509015 7.928363 29 C 4.212726 7.539450 9.636869 3.509857 6.902645 30 C 5.068657 8.590326 10.586153 2.591064 7.965390 31 C 6.463134 9.723951 11.726078 1.162565 9.283273 32 H 3.327852 4.960026 6.081280 10.933324 2.142472 33 H 2.963551 2.729713 4.163201 9.454121 2.159293 34 H 4.058847 3.300632 3.916767 11.109295 2.193480 35 H 2.788122 5.285241 7.158649 9.303916 2.827150 36 H 4.057268 5.498995 6.957695 11.052912 2.764282 37 H 3.253076 6.381035 7.968076 10.129831 3.498754 38 H 3.782606 1.922947 4.052169 9.714905 1.932041 39 H 5.264604 3.544454 4.943678 11.507195 2.708017 40 H 7.579328 6.049204 5.749358 15.054184 4.727129 41 H 7.569098 5.295113 5.825794 13.971493 4.711786 42 H 6.403036 3.226026 2.152159 12.889656 4.002481 43 H 3.357720 7.319625 8.675942 7.741089 5.824843 44 H 7.100264 2.102367 2.149253 11.905191 4.950400 45 H 4.105072 8.272018 9.904628 5.631900 7.116545 46 H 2.446779 5.796937 7.957701 5.651584 4.833271 47 H 5.842282 9.677988 11.460580 3.491130 8.905628 48 H 4.842186 7.688921 9.846718 3.492782 7.233084 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572702 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568918 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559424 6.142382 26 C 6.166604 6.699140 8.332876 6.603243 4.727327 27 C 5.217127 5.830192 7.057439 5.365857 4.119316 28 C 7.357798 7.829664 9.436958 7.676781 5.974431 29 C 6.579117 7.097676 8.327162 6.637400 5.504343 30 C 7.539898 8.008556 9.439472 7.696284 6.304057 31 C 8.914087 9.331449 10.738669 9.001614 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025086 42 H 5.084483 2.870895 3.915534 6.385464 5.613511 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353314 6.867842 8.598600 6.913323 4.857716 46 H 4.563709 5.238375 6.214079 4.601211 3.711200 47 H 8.297506 8.728312 10.419846 8.653569 6.871321 48 H 7.042615 7.535600 8.578718 6.964285 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286966 6.822388 4.495997 4.968147 22 C 6.654565 7.289050 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792711 1.469597 9.263347 9.160905 25 C 4.872962 4.317713 7.249484 5.538847 5.043199 26 C 9.123299 9.148827 2.509597 10.488298 10.514155 27 C 8.115602 7.575797 2.480454 9.415111 8.945830 28 C 10.319257 10.143260 3.778283 11.676396 11.521166 29 C 9.436337 8.743969 3.759877 10.718596 10.103328 30 C 10.464987 9.967252 4.270428 11.786440 11.340183 31 C 11.810367 11.184778 5.698907 13.117174 12.547712 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353743 2.998931 5.341285 4.134716 3.840107 37 H 4.532377 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668795 4.780929 7.095494 4.354110 5.341676 43 H 7.573029 8.328271 2.219346 8.915062 9.581338 44 H 5.759224 4.866043 7.954523 6.319971 5.496431 45 H 9.244678 9.539162 2.743429 10.612913 10.879281 46 H 7.354772 6.618016 2.667357 8.608597 7.975697 47 H 11.249569 11.172440 4.654134 12.615847 12.549387 48 H 9.777731 8.828070 4.627650 11.004654 10.153463 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037197 8.844631 0.000000 24 C 7.818879 2.537353 9.797082 0.000000 25 C 2.088739 7.657311 5.589387 7.946451 0.000000 26 C 8.862948 3.025482 11.097318 1.402697 9.064227 27 C 7.984695 3.773955 9.757048 1.402233 7.758662 28 C 9.902628 4.408293 12.201455 2.424119 9.891025 29 C 9.122055 4.955587 10.990919 2.424830 8.704965 30 C 10.024498 5.215434 12.158399 2.801036 9.731452 31 C 11.252001 6.620271 13.428516 4.229534 10.809435 32 H 4.930824 4.211479 4.838606 5.685552 6.023370 33 H 3.202863 3.816508 6.126076 4.650516 3.870171 34 H 2.644789 4.594468 5.109626 6.045816 4.134127 35 H 6.391991 4.863345 5.725938 4.887792 6.513149 36 H 6.129252 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636316 5.930453 5.351452 7.578925 38 H 3.677036 5.657198 5.118488 5.617438 3.140621 39 H 4.676563 7.271158 3.372597 7.414520 4.264839 40 H 5.005811 8.508708 2.162030 9.979218 6.286145 41 H 5.754877 9.427748 2.144408 9.833104 5.510597 42 H 1.081211 6.934984 5.133606 8.207321 3.148501 43 H 7.603478 1.080668 9.816030 2.946978 8.462060 44 H 3.134424 8.477096 6.176307 8.510970 1.081432 45 H 9.013451 2.728763 11.340495 2.164408 9.441408 46 H 7.380021 4.038002 8.852415 2.146097 7.047832 47 H 10.755483 5.068601 13.191472 3.407417 10.804135 48 H 9.450318 5.897568 11.144757 3.408387 8.807495 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725516 4.966989 6.828987 6.204685 7.040114 34 H 7.068893 6.511089 8.290272 7.818761 8.626462 35 H 6.226420 4.672826 7.165451 5.859220 7.012553 36 H 7.684406 6.353348 8.742043 7.592876 8.706708 37 H 6.512759 5.538049 7.608113 6.788537 7.732870 38 H 6.938076 5.278516 7.794414 6.355116 7.544672 39 H 8.800231 7.018369 9.686723 8.094072 9.376970 40 H 11.145379 10.239276 12.382389 11.570184 12.582161 41 H 11.211813 9.487219 12.145808 10.566715 11.856794 42 H 9.183089 8.533707 10.303095 9.726960 10.555363 43 H 2.918083 4.319907 4.253430 5.319744 5.296388 44 H 9.627898 8.173471 10.343173 8.998748 10.058160 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357894 3.258344 0.000000 34 H 9.988494 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256966 4.739253 0.000000 36 H 9.985147 2.498109 4.714013 4.523973 1.776346 37 H 9.041030 2.475312 4.855035 4.871367 1.774353 38 H 8.712695 4.031751 2.592358 3.460473 3.481580 39 H 10.525762 4.311677 4.524648 4.584619 3.532026 40 H 13.939635 4.492691 6.144238 4.648626 6.441872 41 H 13.001248 5.798417 6.596812 6.120344 5.549359 42 H 11.829094 4.890919 3.587056 2.544328 6.824866 43 H 6.630530 5.144576 4.654977 5.374496 5.920462 44 H 11.039495 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837090 5.912217 7.075691 6.696518 46 H 4.596277 5.570194 4.496228 6.015858 3.807042 47 H 2.674027 8.950327 7.709043 9.123496 8.187716 48 H 2.674470 8.045957 6.706674 8.351601 6.071860 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154009 4.697137 2.411792 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345639 4.643434 43 H 6.815850 5.598358 6.650638 8.331593 9.348623 44 H 7.243032 8.325245 3.664404 4.647506 7.102012 45 H 7.999392 6.733030 7.454297 9.302719 11.181026 46 H 5.516838 4.916998 4.383102 6.004441 9.485087 47 H 9.730298 8.526102 8.819269 10.742555 13.283891 48 H 7.835127 7.195732 6.452900 8.072276 11.914037 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773459 4.165658 9.284026 0.000000 45 H 11.648916 9.211023 2.254676 10.087562 0.000000 46 H 8.470172 7.992506 4.791077 7.437651 4.296215 47 H 13.195934 11.108663 4.702317 11.263258 2.453246 48 H 10.512148 10.144085 6.341850 8.983168 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497752075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2529 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1637 1441. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000002947 -0.000002050 2 9 0.000000432 -0.000002119 -0.000000385 3 9 -0.000000260 0.000001394 0.000000454 4 8 -0.000000297 0.000001393 0.000000600 5 7 0.000000280 -0.000000966 0.000002708 6 7 0.000000087 -0.000000245 -0.000001358 7 7 -0.000000303 0.000000375 0.000003749 8 7 0.000000017 -0.000000788 0.000005031 9 7 -0.000000392 0.000002182 -0.000000797 10 6 0.000000050 0.000000110 0.000000224 11 6 0.000000172 -0.000000357 -0.000001443 12 6 0.000000178 -0.000001176 0.000001363 13 6 -0.000000045 0.000000432 0.000000248 14 6 -0.000000118 0.000001007 -0.000002588 15 6 0.000000227 -0.000001010 -0.000001602 16 6 0.000000113 -0.000000729 0.000000137 17 6 -0.000000484 0.000001889 0.000000496 18 6 0.000000320 -0.000001143 -0.000001635 19 6 0.000000044 -0.000000394 0.000000011 20 6 -0.000000468 0.000002222 0.000000715 21 6 0.000000247 -0.000001744 0.000003862 22 6 0.000000616 -0.000002629 -0.000001993 23 6 -0.000000208 0.000001103 0.000000303 24 6 0.000000113 -0.000000462 -0.000001455 25 6 -0.000000144 0.000000174 0.000005024 26 6 0.000000251 -0.000001304 -0.000001769 27 6 -0.000000186 0.000001061 -0.000000921 28 6 0.000000165 -0.000000663 -0.000001476 29 6 -0.000000436 0.000001758 -0.000000851 30 6 -0.000000185 0.000000900 -0.000001087 31 6 -0.000000207 0.000001625 -0.000000969 32 1 0.000000279 -0.000001247 -0.000001850 33 1 0.000000219 -0.000001392 0.000001357 34 1 0.000000422 -0.000002329 0.000000996 35 1 -0.000000312 0.000001916 -0.000002277 36 1 -0.000000240 0.000001475 -0.000002560 37 1 -0.000000028 0.000000665 -0.000003788 38 1 -0.000000338 0.000001435 0.000001757 39 1 -0.000000565 0.000002764 0.000000836 40 1 0.000000261 -0.000001293 -0.000000186 41 1 -0.000000685 0.000003371 0.000000967 42 1 0.000000404 -0.000002798 0.000003587 43 1 0.000000778 -0.000003586 -0.000002122 44 1 -0.000000405 0.000001147 0.000005877 45 1 0.000000564 -0.000002488 -0.000002115 46 1 -0.000000300 0.000001733 -0.000000756 47 1 0.000000325 -0.000001286 -0.000001807 48 1 -0.000000558 0.000002962 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005877 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000035 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= -3.18D-11 DEPred=-3.88D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.97267202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65406 0.34594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 0.00000 2.27413 A6 1.95597 0.00000 -0.00000 0.00000 -0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 -0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 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0.00000 1.92711 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 -0.00000 0.00000 -0.00000 2.21209 A57 1.92217 0.00000 -0.00000 0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 0.00000 2.10715 A59 2.25386 0.00000 -0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 -0.00000 0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 -0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 -0.00000 0.00000 2.00230 A67 2.12290 -0.00000 -0.00000 0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 -0.00000 0.00000 -0.00000 2.10939 A70 2.10128 0.00000 -0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 -0.00000 0.00000 2.07249 A72 2.10987 0.00000 -0.00000 0.00000 -0.00000 2.10987 A73 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D43 1.13490 0.00000 -0.00000 0.00000 -0.00000 1.13490 D44 -0.96607 -0.00000 -0.00000 0.00000 -0.00000 -0.96607 D45 -0.95780 -0.00000 -0.00000 0.00000 -0.00000 -0.95781 D46 -3.04228 0.00000 -0.00000 0.00000 -0.00000 -3.04228 D47 1.13994 -0.00000 -0.00000 0.00000 -0.00000 1.13994 D48 -3.09302 0.00000 0.00000 0.00000 0.00000 -3.09302 D49 0.05329 0.00000 0.00000 0.00000 0.00000 0.05329 D50 1.12966 0.00000 0.00000 0.00000 0.00000 1.12966 D51 -2.00721 0.00000 0.00000 0.00000 0.00000 -2.00721 D52 -0.98315 -0.00000 0.00000 -0.00000 0.00000 -0.98315 D53 2.16317 -0.00000 0.00000 0.00000 0.00000 2.16317 D54 1.12620 0.00000 0.00000 -0.00000 0.00000 1.12620 D55 -0.97610 0.00000 0.00000 -0.00000 0.00000 -0.97610 D56 -3.06537 0.00000 0.00000 -0.00000 0.00000 -3.06537 D57 -1.06867 -0.00000 0.00000 -0.00000 0.00000 -1.06867 D58 3.11222 -0.00000 0.00000 -0.00000 0.00000 3.11222 D59 1.02295 -0.00000 0.00000 -0.00000 0.00000 1.02295 D60 -3.11750 0.00000 0.00000 -0.00000 0.00000 -3.11750 D61 1.06339 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0.00000 0.00000 0.00213 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D82 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D83 3.13250 -0.00000 0.00000 -0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 -0.00000 0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D86 -3.13672 0.00000 0.00000 0.00000 0.00000 -3.13672 D87 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D88 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D89 -3.05757 0.00000 0.00001 0.00000 0.00002 -3.05755 D90 0.08450 0.00000 0.00002 0.00000 0.00002 0.08452 D91 0.08756 0.00000 0.00002 0.00000 0.00002 0.08757 D92 -3.05356 0.00000 0.00002 0.00000 0.00002 -3.05354 D93 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D94 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 -0.00000 0.00000 -0.00000 3.13810 D101 -3.13732 0.00000 0.00000 -0.00000 0.00000 -3.13732 D102 0.01068 0.00000 0.00000 0.00000 0.00000 0.01068 D103 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00000 0.00000 -3.13139 D105 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D108 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.005558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702338 2.570469 2 9 0 -3.564997 -1.114173 1.737626 3 9 0 -6.999097 -1.095562 -1.435148 4 8 0 -0.862145 0.280412 -1.255497 5 7 0 -2.126949 2.034444 0.725080 6 7 0 1.548480 -1.023541 0.234883 7 7 0 -1.823592 2.734435 -0.388035 8 7 0 -3.505505 3.733554 0.729328 9 7 0 8.645254 0.941871 -1.674427 10 6 0 -1.552605 -0.212118 -0.136555 11 6 0 -0.885704 -1.564379 0.263641 12 6 0 -1.427511 0.802198 1.023172 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803191 -2.516046 -0.930991 15 6 0 0.477801 -1.384747 0.873809 16 6 0 -3.962325 -0.889771 0.466349 17 6 0 -3.505768 -0.248695 -1.770253 18 6 0 2.649115 -0.969161 1.059425 19 6 0 -5.297604 -1.112382 0.175623 20 6 0 -4.837412 -0.458850 -2.113370 21 6 0 -3.131514 2.640539 1.374639 22 6 0 2.401409 -1.305539 2.367208 23 6 0 -5.712467 -0.887613 -1.128197 24 6 0 3.944253 -0.567406 0.492921 25 6 0 -2.680139 3.741452 -0.342068 26 6 0 5.121811 -0.587501 1.254834 27 6 0 4.012594 -0.151051 -0.844328 28 6 0 6.331138 -0.200181 0.703339 29 6 0 5.217102 0.237917 -1.407371 30 6 0 6.385649 0.216268 -0.634573 31 6 0 7.631338 0.616213 -1.208082 32 1 0 -1.529125 -2.009810 1.028751 33 1 0 -0.369368 1.031722 1.173163 34 1 0 -1.842809 0.403438 1.948685 35 1 0 -0.146162 -2.103346 -1.697949 36 1 0 -1.793759 -2.677182 -1.363973 37 1 0 -0.405024 -3.482871 -0.612486 38 1 0 -1.058666 1.234927 -1.317600 39 1 0 -2.798056 0.078644 -2.523534 40 1 0 -5.985817 -1.448923 0.941728 41 1 0 -5.195622 -0.296154 -3.123575 42 1 0 -3.545606 2.261298 2.298608 43 1 0 3.084232 -1.338174 3.204186 44 1 0 -2.700296 4.504344 -1.108282 45 1 0 5.100814 -0.914012 2.289276 46 1 0 3.102725 -0.136471 -1.433698 47 1 0 7.236261 -0.220307 1.300816 48 1 0 5.259450 0.559856 -2.442490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063948 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119717 4.806281 7 N 5.921068 4.728923 6.523126 2.774725 1.349457 8 N 7.144557 4.951835 6.341175 4.780280 2.188015 9 N 9.346242 12.843663 15.778280 9.539584 11.090163 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661511 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133426 4.649723 21 C 5.945896 3.797042 6.067251 4.199744 1.341055 22 C 1.710911 6.002583 10.142559 5.127379 5.861578 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124446 5.184324 6.609312 25 C 7.062639 5.355856 6.576087 4.014754 2.087750 26 C 4.699993 8.716141 12.426204 6.546966 7.726562 27 C 4.971360 8.063125 11.067905 4.911039 6.703239 28 C 6.074220 9.991928 13.530336 7.470697 8.748328 29 C 6.288586 9.425732 12.288793 6.081292 7.855567 30 C 6.761532 10.315656 13.472684 7.274625 8.810149 31 C 8.186046 11.705954 14.731984 8.500250 10.048515 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267974 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931623 2.527982 5.188052 36 H 4.785275 3.898743 5.440784 3.102746 5.164744 37 H 3.825528 4.595562 7.061007 3.845090 5.932526 38 H 5.197543 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850848 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850912 3.421824 6.093934 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171100 6.684080 44 H 7.997371 6.357251 7.067211 4.608913 3.128953 45 H 4.430974 8.685658 12.661442 7.039100 7.961197 46 H 4.901271 7.447934 10.147249 3.990707 6.059924 47 H 6.773856 10.846980 14.522293 8.507034 9.648061 48 H 7.112381 9.906898 12.410767 6.241872 8.171095 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698824 12.696948 0.000000 10 C 3.226933 2.969654 4.486858 10.377527 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428669 1.545785 13 C 4.666532 3.410018 4.383516 11.818155 1.533410 14 C 3.019469 5.376203 7.008328 10.088757 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918548 2.574774 17 C 5.492393 3.693144 4.701725 12.209585 2.546597 18 C 1.376308 5.984719 7.752667 6.861463 4.433726 19 C 6.846917 5.213873 5.196278 14.214287 3.864318 20 C 6.827356 4.717728 5.237476 13.562337 3.841697 21 C 6.052013 2.196928 1.323246 12.283100 3.593648 22 C 2.313833 6.462460 7.935159 7.769895 4.806103 23 C 7.389033 5.365671 5.447593 14.484114 4.329446 24 C 2.452421 6.704198 8.605407 5.392099 5.544178 25 C 6.396815 1.322826 1.352472 11.742119 4.116343 26 C 3.741541 7.872287 9.663243 4.830549 6.828228 27 C 2.828038 6.526508 8.607460 4.831675 5.610358 28 C 4.875571 8.735141 10.594078 3.509015 7.928364 29 C 4.212726 7.539431 9.636848 3.509858 6.902639 30 C 5.068657 8.590319 10.586144 2.591064 7.965388 31 C 6.463134 9.723942 11.726067 1.162565 9.283270 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963548 2.729713 4.163201 9.454113 2.159293 34 H 4.058845 3.300632 3.916767 11.109290 2.193480 35 H 2.788123 5.285240 7.158649 9.303919 2.827150 36 H 4.057269 5.498995 6.957695 11.052915 2.764282 37 H 3.253077 6.381034 7.968076 10.129837 3.498754 38 H 3.782604 1.922947 4.052169 9.714900 1.932041 39 H 5.264603 3.544455 4.943679 11.507193 2.708017 40 H 7.579327 6.049204 5.749359 15.054182 4.727129 41 H 7.569098 5.295114 5.825796 13.971492 4.711786 42 H 6.403034 3.226026 2.152159 12.889646 4.002482 43 H 3.357720 7.319626 8.675943 7.741088 5.824843 44 H 7.100261 2.102367 2.149252 11.905178 4.950400 45 H 4.105070 8.272034 9.904647 5.631901 7.116550 46 H 2.446781 5.796905 7.957668 5.651584 4.833260 47 H 5.842282 9.677998 11.460592 3.491130 8.905631 48 H 4.842187 7.688892 9.846686 3.492782 7.233075 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572703 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568916 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699145 8.332878 6.603239 4.727326 27 C 5.217128 5.830179 7.057434 5.365865 4.119316 28 C 7.357798 7.829667 9.436959 7.676778 5.974430 29 C 6.579118 7.097664 8.327157 6.637408 5.504343 30 C 7.539898 8.008551 9.439470 7.696286 6.304057 31 C 8.914088 9.331443 10.738666 9.001617 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353312 6.867854 8.598604 6.913314 4.857714 46 H 4.563710 5.238354 6.214071 4.601225 3.711201 47 H 8.297505 8.728319 10.419849 8.653564 6.871320 48 H 7.042616 7.535582 8.578711 6.964297 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286967 6.822387 4.495998 4.968148 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792711 1.469597 9.263347 9.160904 25 C 4.872963 4.317713 7.249483 5.538847 5.043200 26 C 9.123300 9.148829 2.509596 10.488299 10.514156 27 C 8.115597 7.575793 2.480454 9.415108 8.945827 28 C 10.319258 10.143260 3.778283 11.676397 11.521166 29 C 9.436333 8.743965 3.759877 10.718592 10.103325 30 C 10.464985 9.967250 4.270427 11.786438 11.340182 31 C 11.810365 11.184777 5.698907 13.117173 12.547710 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780397 4.168582 5.119715 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353743 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780930 7.095492 4.354110 5.341677 43 H 7.573029 8.328271 2.219346 8.915063 9.581339 44 H 5.759224 4.866043 7.954521 6.319971 5.496432 45 H 9.244681 9.539165 2.743429 10.612915 10.879283 46 H 7.354765 6.618009 2.667357 8.608592 7.975692 47 H 11.249571 11.172442 4.654134 12.615849 12.549389 48 H 9.777725 8.828064 4.627650 11.004649 10.153458 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818875 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589387 7.946447 0.000000 26 C 8.862955 3.025482 11.097319 1.402697 9.064235 27 C 7.984677 3.773954 9.757045 1.402233 7.758642 28 C 9.902631 4.408293 12.201455 2.424119 9.891029 29 C 9.122037 4.955586 10.990916 2.424830 8.704943 30 C 10.024490 5.215434 12.158397 2.801036 9.731443 31 C 11.251992 6.620271 13.428515 4.229534 10.809424 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816509 6.126076 4.650512 3.870171 34 H 2.644789 4.594470 5.109626 6.045814 4.134127 35 H 6.391992 4.863345 5.725939 4.887792 6.513149 36 H 6.129252 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636315 5.930453 5.351454 7.578925 38 H 3.677036 5.657199 5.118488 5.617436 3.140621 39 H 4.676563 7.271159 3.372597 7.414519 4.264840 40 H 5.005812 8.508708 2.162030 9.979217 6.286146 41 H 5.754878 9.427748 2.144408 9.833103 5.510598 42 H 1.081211 6.934985 5.133607 8.207317 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462061 44 H 3.134424 8.477097 6.176308 8.510965 1.081432 45 H 9.013468 2.728764 11.340496 2.164408 9.441427 46 H 7.379992 4.038001 8.852410 2.146097 7.047798 47 H 10.755494 5.068601 13.191473 3.407417 10.804147 48 H 9.450290 5.897567 11.144753 3.408387 8.807463 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072446 7.516551 8.388427 33 H 5.725522 4.966973 6.828990 6.204670 7.040108 34 H 7.068898 6.511077 8.290274 7.818750 8.626457 35 H 6.226416 4.672834 7.165448 5.859228 7.012555 36 H 7.684402 6.353355 8.742041 7.592882 8.706710 37 H 6.512753 5.538061 7.608109 6.788549 7.732874 38 H 6.938080 5.278504 7.794417 6.355104 7.544668 39 H 8.800233 7.018365 9.686724 8.094068 9.376968 40 H 11.145379 10.239272 12.382389 11.570181 12.582160 41 H 11.211814 9.487216 12.145809 10.566712 11.856793 42 H 9.183095 8.533690 10.303098 9.726942 10.555355 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627906 8.173450 10.343178 8.998725 10.058150 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357887 3.258344 0.000000 34 H 9.988489 2.601623 1.779663 0.000000 35 H 8.253816 3.058795 4.256965 4.739253 0.000000 36 H 9.985149 2.498109 4.714013 4.523973 1.776346 37 H 9.041036 2.475312 4.855034 4.871367 1.774353 38 H 8.712690 4.031751 2.592358 3.460473 3.481579 39 H 10.525761 4.311676 4.524648 4.584619 3.532026 40 H 13.939633 4.492691 6.144238 4.648626 6.441873 41 H 13.001247 5.798417 6.596812 6.120344 5.549360 42 H 11.829085 4.890920 3.587056 2.544329 6.824866 43 H 6.630529 5.144576 4.654977 5.374497 5.920461 44 H 11.039483 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837088 5.912231 7.075703 6.696509 46 H 4.596278 5.570196 4.496202 6.015839 3.807058 47 H 2.674027 8.950326 7.709051 9.123503 8.187710 48 H 2.674470 8.045959 6.706653 8.351585 6.071872 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939456 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345640 4.643435 43 H 6.815850 5.598358 6.650639 8.331593 9.348624 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999383 6.733016 7.454306 9.302722 11.181028 46 H 5.516850 4.917020 4.383080 6.004434 9.485082 47 H 9.730293 8.526094 8.819276 10.742557 13.283892 48 H 7.835138 7.195750 6.452882 8.072269 11.914032 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472933 7.598093 0.000000 44 H 5.773460 4.165658 9.284027 0.000000 45 H 11.648918 9.211040 2.254679 10.087582 0.000000 46 H 8.470168 7.992479 4.791075 7.437615 4.296215 47 H 13.195935 11.108673 4.702318 11.263270 2.453246 48 H 10.512144 10.144059 6.341848 8.983132 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498854020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3443 3147. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2295 1043. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002933 -0.000002014 2 9 0.000000432 -0.000002126 -0.000000362 3 9 -0.000000301 0.000001386 0.000000434 4 8 -0.000000298 0.000001386 0.000000622 5 7 0.000000049 -0.000000879 0.000002936 6 7 0.000000070 -0.000000246 -0.000001431 7 7 -0.000000163 0.000000349 0.000003636 8 7 0.000000029 -0.000000991 0.000005208 9 7 -0.000000400 0.000002172 -0.000000793 10 6 -0.000000042 0.000000071 0.000000213 11 6 0.000000101 -0.000000351 -0.000001488 12 6 0.000000211 -0.000001239 0.000001336 13 6 -0.000000108 0.000000414 0.000000266 14 6 -0.000000129 0.000001014 -0.000002592 15 6 0.000000258 -0.000001008 -0.000001596 16 6 0.000000150 -0.000000672 -0.000000057 17 6 -0.000000363 0.000001882 0.000000653 18 6 0.000000255 -0.000001144 -0.000001611 19 6 0.000000088 -0.000000398 0.000000041 20 6 -0.000000461 0.000002238 0.000000665 21 6 0.000000253 -0.000001729 0.000003831 22 6 0.000000573 -0.000002666 -0.000001916 23 6 -0.000000225 0.000001077 0.000000403 24 6 0.000000141 -0.000000457 -0.000001447 25 6 -0.000000170 0.000000279 0.000004947 26 6 0.000000341 -0.000001284 -0.000001733 27 6 -0.000000168 0.000001080 -0.000001014 28 6 0.000000178 -0.000000596 -0.000001643 29 6 -0.000000247 0.000001752 -0.000000780 30 6 -0.000000125 0.000000916 -0.000001118 31 6 -0.000000411 0.000001565 -0.000000879 32 1 0.000000310 -0.000001249 -0.000001852 33 1 0.000000233 -0.000001375 0.000001364 34 1 0.000000437 -0.000002306 0.000000974 35 1 -0.000000317 0.000001910 -0.000002270 36 1 -0.000000216 0.000001476 -0.000002550 37 1 -0.000000024 0.000000662 -0.000003789 38 1 -0.000000333 0.000001448 0.000001745 39 1 -0.000000578 0.000002769 0.000000824 40 1 0.000000262 -0.000001294 -0.000000197 41 1 -0.000000702 0.000003378 0.000000936 42 1 0.000000458 -0.000002754 0.000003469 43 1 0.000000778 -0.000003585 -0.000002127 44 1 -0.000000397 0.000001165 0.000005853 45 1 0.000000548 -0.000002472 -0.000002095 46 1 -0.000000328 0.000001708 -0.000000764 47 1 0.000000288 -0.000001272 -0.000001798 48 1 -0.000000578 0.000002926 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001598 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 0.000000014 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= -9.09D-12 DEPred=-7.01D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.12580432D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 0.00000 0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 -0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 -0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 -0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 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D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.672732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702334 2.570466 2 9 0 -3.564998 -1.114180 1.737622 3 9 0 -6.999095 -1.095562 -1.435153 4 8 0 -0.862145 0.280419 -1.255493 5 7 0 -2.126953 2.034443 0.725088 6 7 0 1.548481 -1.023540 0.234881 7 7 0 -1.823597 2.734438 -0.388023 8 7 0 -3.505513 3.733550 0.729341 9 7 0 8.645260 0.941855 -1.674432 10 6 0 -1.552605 -0.212115 -0.136554 11 6 0 -0.885703 -1.564377 0.263638 12 6 0 -1.427513 0.802197 1.023177 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803189 -2.516039 -0.930997 15 6 0 0.477802 -1.384745 0.873806 16 6 0 -3.962325 -0.889774 0.466346 17 6 0 -3.505767 -0.248689 -1.770254 18 6 0 2.649116 -0.969158 1.059423 19 6 0 -5.297603 -1.112386 0.175619 20 6 0 -4.837411 -0.458844 -2.113372 21 6 0 -3.131520 2.640533 1.374648 22 6 0 2.401409 -1.305536 2.367207 23 6 0 -5.712466 -0.887612 -1.128201 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680146 3.741453 -0.342054 26 6 0 5.121808 -0.587474 1.254841 27 6 0 4.012602 -0.151081 -0.844339 28 6 0 6.331135 -0.200157 0.703345 29 6 0 5.217110 0.237882 -1.407382 30 6 0 6.385652 0.216260 -0.634576 31 6 0 7.631342 0.616200 -1.208086 32 1 0 -1.529123 -2.009811 1.028747 33 1 0 -0.369371 1.031722 1.173169 34 1 0 -1.842811 0.403434 1.948688 35 1 0 -0.146161 -2.103336 -1.697954 36 1 0 -1.793757 -2.677176 -1.363979 37 1 0 -0.405020 -3.482865 -0.612496 38 1 0 -1.058667 1.234935 -1.317594 39 1 0 -2.798055 0.078654 -2.523532 40 1 0 -5.985816 -1.448930 0.941721 41 1 0 -5.195620 -0.296144 -3.123576 42 1 0 -3.545613 2.261288 2.298616 43 1 0 3.084231 -1.338173 3.204185 44 1 0 -2.700304 4.504349 -1.108265 45 1 0 5.100806 -0.913958 2.289292 46 1 0 3.102737 -0.136522 -1.433715 47 1 0 7.236254 -0.220262 1.300829 48 1 0 5.259463 0.559798 -2.442509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600763 4.267208 6.291880 0.000000 5 N 5.063943 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709493 3.119719 4.806285 7 N 5.921063 4.728922 6.523125 2.774726 1.349457 8 N 7.144552 4.951834 6.341173 4.780280 2.188015 9 N 9.346242 12.843667 15.778281 9.539588 11.090176 10 C 3.853425 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661506 2.958339 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088316 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462164 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387395 5.651924 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133425 4.649722 21 C 5.945891 3.797041 6.067250 4.199744 1.341055 22 C 1.710911 6.002583 10.142559 5.127377 5.861576 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631324 11.124446 5.184325 6.609318 25 C 7.062634 5.355855 6.576085 4.014754 2.087750 26 C 4.699993 8.716139 12.426203 6.546962 7.726553 27 C 4.971361 8.063132 11.067908 4.911049 6.703265 28 C 6.074220 9.991928 13.530335 7.470695 8.748324 29 C 6.288587 9.425739 12.288797 6.081301 7.855592 30 C 6.761532 10.315659 13.472686 7.274628 8.810160 31 C 8.186047 11.705957 14.731985 8.500254 10.048527 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267968 3.890441 7.435181 2.589533 2.072515 34 H 3.397277 2.305131 6.347018 3.353151 2.058671 35 H 4.379796 4.946722 6.931622 2.527982 5.188052 36 H 4.785277 3.898742 5.440783 3.102748 5.164744 37 H 3.825532 4.595561 7.061007 3.845090 5.932526 38 H 5.197539 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850906 3.421823 6.093933 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171098 6.684078 44 H 7.997366 6.357250 7.067210 4.608914 3.128953 45 H 4.430975 8.685653 12.661440 7.039092 7.961175 46 H 4.901272 7.447945 10.147254 3.990725 6.059965 47 H 6.773856 10.846978 14.522291 8.507029 9.648048 48 H 7.112382 9.906907 12.410771 6.241886 8.171132 6 7 8 9 10 6 N 0.000000 7 N 5.087368 0.000000 8 N 6.958251 2.252903 0.000000 9 N 7.607399 10.698839 12.696966 0.000000 10 C 3.226935 2.969654 4.486858 10.377531 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579283 2.425268 3.605171 10.428679 1.545785 13 C 4.666533 3.410017 4.383515 11.818158 1.533410 14 C 3.019467 5.376204 7.008327 10.088752 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653275 12.918552 2.574774 17 C 5.492393 3.693143 4.701723 12.209588 2.546597 18 C 1.376308 5.984721 7.752670 6.861463 4.433727 19 C 6.846918 5.213873 5.196276 14.214289 3.864318 20 C 6.827356 4.717727 5.237474 13.562339 3.841697 21 C 6.052017 2.196928 1.323246 12.283116 3.593648 22 C 2.313833 6.462458 7.935158 7.769896 4.806102 23 C 7.389034 5.365670 5.447591 14.484116 4.329446 24 C 2.452421 6.704203 8.605414 5.392099 5.544180 25 C 6.396819 1.322826 1.352472 11.742137 4.116343 26 C 3.741542 7.872277 9.663233 4.830548 6.828225 27 C 2.828037 6.526535 8.607490 4.831675 5.610367 28 C 4.875572 8.735136 10.594073 3.509015 7.928363 29 C 4.212726 7.539459 9.636879 3.509857 6.902648 30 C 5.068657 8.590330 10.586158 2.591064 7.965391 31 C 6.463134 9.723955 11.726084 1.162565 9.283274 32 H 3.327852 4.960025 6.081280 10.933324 2.142473 33 H 2.963553 2.729713 4.163201 9.454125 2.159293 34 H 4.058848 3.300632 3.916767 11.109299 2.193480 35 H 2.788122 5.285240 7.158648 9.303914 2.827150 36 H 4.057268 5.498996 6.957695 11.052911 2.764282 37 H 3.253074 6.381035 7.968076 10.129828 3.498754 38 H 3.782606 1.922947 4.052169 9.714907 1.932041 39 H 5.264604 3.544454 4.943677 11.507195 2.708017 40 H 7.579328 6.049203 5.749358 15.054185 4.727129 41 H 7.569098 5.295113 5.825794 13.971493 4.711786 42 H 6.403037 3.226026 2.152159 12.889662 4.002481 43 H 3.357720 7.319624 8.675941 7.741089 5.824842 44 H 7.100265 2.102367 2.149253 11.905197 4.950400 45 H 4.105073 8.272011 9.904621 5.631900 7.116543 46 H 2.446779 5.796951 7.957716 5.651584 4.833275 47 H 5.842283 9.677984 11.460576 3.491130 8.905627 48 H 4.842186 7.688934 9.846733 3.492782 7.233088 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894824 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572702 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568920 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166605 6.699139 8.332875 6.603245 4.727327 27 C 5.217127 5.830198 7.057441 5.365853 4.119316 28 C 7.357798 7.829664 9.436957 7.676781 5.974431 29 C 6.579117 7.097682 8.327164 6.637397 5.504343 30 C 7.539898 8.008559 9.439472 7.696282 6.304057 31 C 8.914087 9.331452 10.738669 9.001612 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235409 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915533 6.385464 5.613511 43 H 4.945540 5.449203 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979283 45 H 6.353315 6.867837 8.598599 6.913326 4.857716 46 H 4.563708 5.238385 6.214082 4.601205 3.711199 47 H 8.297506 8.728309 10.419845 8.653571 6.871321 48 H 7.042614 7.535608 8.578721 6.964280 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286965 6.822389 4.495997 4.968147 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913193 7.792711 1.469597 9.263348 9.160905 25 C 4.872962 4.317712 7.249485 5.538846 5.043199 26 C 9.123298 9.148826 2.509597 10.488297 10.514154 27 C 8.115603 7.575799 2.480454 9.415113 8.945831 28 C 10.319257 10.143259 3.778283 11.676396 11.521165 29 C 9.436339 8.743971 3.759877 10.718597 10.103329 30 C 10.464988 9.967252 4.270428 11.786440 11.340183 31 C 11.810368 11.184779 5.698907 13.117175 12.547712 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623221 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551926 3.838215 4.086938 5.570424 4.988462 36 H 3.353742 2.998931 5.341285 4.134716 3.840107 37 H 4.532377 4.627627 4.294389 5.493421 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668795 4.780928 7.095495 4.354109 5.341675 43 H 7.573029 8.328270 2.219346 8.915062 9.581338 44 H 5.759223 4.866042 7.954524 6.319970 5.496430 45 H 9.244677 9.539161 2.743429 10.612912 10.879280 46 H 7.354775 6.618018 2.667357 8.608599 7.975699 47 H 11.249568 11.172439 4.654134 12.615846 12.549386 48 H 9.777733 8.828072 4.627650 11.004656 10.153464 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037196 8.844631 0.000000 24 C 7.818881 2.537353 9.797082 0.000000 25 C 2.088739 7.657310 5.589386 7.946454 0.000000 26 C 8.862946 3.025482 11.097318 1.402697 9.064224 27 C 7.984704 3.773955 9.757049 1.402233 7.758672 28 C 9.902627 4.408293 12.201455 2.424119 9.891023 29 C 9.122064 4.955587 10.990920 2.424830 8.704975 30 C 10.024503 5.215435 12.158399 2.801036 9.731457 31 C 11.252006 6.620271 13.428516 4.229534 10.809440 32 H 4.930824 4.211479 4.838607 5.685552 6.023370 33 H 3.202863 3.816507 6.126076 4.650518 3.870171 34 H 2.644789 4.594468 5.109626 6.045818 4.134127 35 H 6.391991 4.863346 5.725937 4.887791 6.513148 36 H 6.129252 5.779495 4.314442 6.389364 6.559636 37 H 6.991319 4.636316 5.930453 5.351450 7.578925 38 H 3.677036 5.657197 5.118488 5.617439 3.140621 39 H 4.676562 7.271158 3.372597 7.414520 4.264838 40 H 5.005811 8.508708 2.162030 9.979219 6.286145 41 H 5.754877 9.427748 2.144408 9.833104 5.510596 42 H 1.081211 6.934984 5.133605 8.207323 3.148502 43 H 7.603477 1.080668 9.816030 2.946978 8.462060 44 H 3.134424 8.477095 6.176306 8.510972 1.081432 45 H 9.013444 2.728763 11.340494 2.164408 9.441401 46 H 7.380034 4.038003 8.852416 2.146097 7.047847 47 H 10.755480 5.068601 13.191471 3.407417 10.804131 48 H 9.450331 5.897568 11.144758 3.408387 8.807510 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725514 4.966996 6.828986 6.204692 7.040118 34 H 7.068892 6.511094 8.290271 7.818766 8.626465 35 H 6.226422 4.672822 7.165452 5.859216 7.012552 36 H 7.684407 6.353345 8.742044 7.592872 8.706706 37 H 6.512761 5.538042 7.608113 6.788531 7.732867 38 H 6.938074 5.278521 7.794413 6.355121 7.544674 39 H 8.800230 7.018370 9.686722 8.094073 9.376970 40 H 11.145378 10.239277 12.382389 11.570185 12.582162 41 H 11.211812 9.487219 12.145807 10.566715 11.856793 42 H 9.183087 8.533716 10.303095 9.726968 10.555367 43 H 2.918083 4.319908 4.253430 5.319744 5.296388 44 H 9.627895 8.173481 10.343172 8.998759 10.058165 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357897 3.258344 0.000000 34 H 9.988497 2.601623 1.779663 0.000000 35 H 8.253811 3.058795 4.256966 4.739253 0.000000 36 H 9.985145 2.498108 4.714013 4.523973 1.776346 37 H 9.041027 2.475312 4.855035 4.871368 1.774353 38 H 8.712697 4.031751 2.592358 3.460473 3.481579 39 H 10.525763 4.311677 4.524648 4.584619 3.532025 40 H 13.939635 4.492691 6.144238 4.648626 6.441871 41 H 13.001248 5.798417 6.596812 6.120344 5.549358 42 H 11.829099 4.890919 3.587056 2.544328 6.824866 43 H 6.630530 5.144576 4.654976 5.374496 5.920462 44 H 11.039501 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837092 5.912211 7.075687 6.696522 46 H 4.596277 5.570193 4.496240 6.015866 3.807035 47 H 2.674027 8.950327 7.709041 9.123494 8.187718 48 H 2.674470 8.045956 6.706684 8.351608 6.071854 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154010 4.697137 2.411793 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393124 7.164718 4.507247 5.345638 4.643434 43 H 6.815851 5.598359 6.650637 8.331592 9.348624 44 H 7.243032 8.325244 3.664404 4.647506 7.102011 45 H 7.999395 6.733035 7.454292 9.302717 11.181025 46 H 5.516832 4.916987 4.383111 6.004444 9.485089 47 H 9.730300 8.526104 8.819267 10.742553 13.283890 48 H 7.835122 7.195723 6.452908 8.072278 11.914039 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773458 4.165658 9.284025 0.000000 45 H 11.648915 9.211017 2.254676 10.087555 0.000000 46 H 8.470173 7.992518 4.791077 7.437666 4.296215 47 H 13.195932 11.108660 4.702317 11.263253 2.453246 48 H 10.512149 10.144097 6.341851 8.983184 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497508226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2838 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2357 2250. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002963 -0.000002090 2 9 0.000000435 -0.000002125 -0.000000360 3 9 -0.000000253 0.000001393 0.000000458 4 8 -0.000000290 0.000001367 0.000000589 5 7 0.000000189 -0.000000928 0.000002762 6 7 0.000000101 -0.000000248 -0.000001409 7 7 -0.000000240 0.000000376 0.000003692 8 7 -0.000000007 -0.000000859 0.000005100 9 7 -0.000000352 0.000002192 -0.000000821 10 6 0.000000059 0.000000098 0.000000235 11 6 0.000000155 -0.000000353 -0.000001456 12 6 0.000000198 -0.000001192 0.000001352 13 6 -0.000000052 0.000000440 0.000000200 14 6 -0.000000117 0.000000993 -0.000002606 15 6 0.000000214 -0.000000998 -0.000001531 16 6 0.000000075 -0.000000729 0.000000108 17 6 -0.000000459 0.000001890 0.000000527 18 6 0.000000277 -0.000001167 -0.000001636 19 6 0.000000062 -0.000000393 0.000000024 20 6 -0.000000491 0.000002215 0.000000722 21 6 0.000000252 -0.000001733 0.000003874 22 6 0.000000615 -0.000002616 -0.000001926 23 6 -0.000000210 0.000001105 0.000000300 24 6 0.000000142 -0.000000458 -0.000001448 25 6 -0.000000133 0.000000186 0.000005017 26 6 0.000000316 -0.000001301 -0.000001736 27 6 -0.000000183 0.000001088 -0.000001001 28 6 0.000000169 -0.000000626 -0.000001592 29 6 -0.000000302 0.000001761 -0.000000777 30 6 -0.000000071 0.000000942 -0.000001164 31 6 -0.000000467 0.000001543 -0.000000840 32 1 0.000000294 -0.000001244 -0.000001849 33 1 0.000000220 -0.000001384 0.000001364 34 1 0.000000422 -0.000002324 0.000000985 35 1 -0.000000317 0.000001916 -0.000002269 36 1 -0.000000232 0.000001480 -0.000002554 37 1 -0.000000033 0.000000668 -0.000003785 38 1 -0.000000344 0.000001450 0.000001764 39 1 -0.000000561 0.000002764 0.000000840 40 1 0.000000262 -0.000001294 -0.000000190 41 1 -0.000000689 0.000003373 0.000000958 42 1 0.000000418 -0.000002771 0.000003542 43 1 0.000000784 -0.000003584 -0.000002128 44 1 -0.000000404 0.000001154 0.000005864 45 1 0.000000550 -0.000002493 -0.000002108 46 1 -0.000000315 0.000001732 -0.000000754 47 1 0.000000299 -0.000001296 -0.000001797 48 1 -0.000000586 0.000002953 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000030 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= 5.23D-11 DEPred=-1.67D-12 R=-3.13D+01 Trust test=-3.13D+01 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.79066552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 -0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 0.00000 0.00000 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1.13994 D48 -3.09302 0.00000 0.00000 0.00000 0.00000 -3.09302 D49 0.05329 0.00000 0.00000 0.00000 0.00000 0.05329 D50 1.12966 0.00000 0.00000 0.00000 0.00000 1.12966 D51 -2.00721 0.00000 0.00000 0.00000 0.00000 -2.00721 D52 -0.98315 -0.00000 0.00000 0.00000 0.00000 -0.98314 D53 2.16317 -0.00000 0.00000 0.00000 0.00000 2.16317 D54 1.12620 0.00000 0.00000 0.00000 0.00000 1.12620 D55 -0.97610 0.00000 0.00000 0.00000 0.00000 -0.97609 D56 -3.06537 0.00000 0.00000 0.00000 0.00000 -3.06537 D57 -1.06867 -0.00000 0.00000 0.00000 0.00000 -1.06867 D58 3.11222 -0.00000 0.00000 0.00000 0.00000 3.11223 D59 1.02295 -0.00000 0.00000 0.00000 0.00000 1.02295 D60 -3.11750 0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06339 0.00000 0.00000 0.00000 0.00000 1.06339 D62 -1.02588 0.00000 0.00000 0.00000 0.00000 -1.02588 D63 1.92459 0.00000 0.00000 0.00002 0.00002 1.92461 D64 -1.24467 0.00000 0.00000 0.00002 0.00002 -1.24466 D65 -2.17972 0.00000 0.00000 0.00002 0.00002 -2.17970 D66 0.93420 0.00000 0.00000 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0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D86 -3.13673 0.00000 0.00000 0.00001 0.00001 -3.13671 D87 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D88 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D89 -3.05758 0.00000 0.00000 0.00008 0.00008 -3.05750 D90 0.08449 0.00000 0.00000 0.00008 0.00008 0.08457 D91 0.08755 0.00000 0.00000 0.00009 0.00009 0.08763 D92 -3.05357 0.00000 0.00000 0.00009 0.00009 -3.05348 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D95 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D101 -3.13732 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 0.00001 0.00001 0.01069 D103 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00001 0.00001 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00001 -0.00001 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00001 -0.00001 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.020562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702357 2.570471 2 9 0 -3.564995 -1.114155 1.737636 3 9 0 -6.999103 -1.095559 -1.435129 4 8 0 -0.862144 0.280388 -1.255508 5 7 0 -2.126933 2.034446 0.725055 6 7 0 1.548475 -1.023545 0.234888 7 7 0 -1.823577 2.734423 -0.388068 8 7 0 -3.505476 3.733567 0.729293 9 7 0 8.645238 0.941921 -1.674411 10 6 0 -1.552603 -0.212127 -0.136559 11 6 0 -0.885708 -1.564388 0.263648 12 6 0 -1.427502 0.802199 1.023158 13 6 0 -3.028602 -0.454417 -0.474302 14 6 0 -0.803199 -2.516065 -0.930976 15 6 0 0.477798 -1.384756 0.873815 16 6 0 -3.962325 -0.889764 0.466358 17 6 0 -3.505771 -0.248713 -1.770252 18 6 0 2.649112 -0.969169 1.059428 19 6 0 -5.297606 -1.112371 0.175638 20 6 0 -4.837417 -0.458864 -2.113363 21 6 0 -3.131490 2.640555 1.374614 22 6 0 2.401410 -1.305555 2.367210 23 6 0 -5.712472 -0.887613 -1.128183 24 6 0 3.944247 -0.567406 0.492925 25 6 0 -2.680116 3.741447 -0.342107 26 6 0 5.121818 -0.587568 1.254817 27 6 0 4.012574 -0.150974 -0.844301 28 6 0 6.331142 -0.200234 0.703325 29 6 0 5.217079 0.238007 -1.407341 30 6 0 6.385637 0.216294 -0.634562 31 6 0 7.631324 0.616251 -1.208068 32 1 0 -1.529130 -2.009810 1.028763 33 1 0 -0.369357 1.031718 1.173144 34 1 0 -1.842800 0.403450 1.948675 35 1 0 -0.146166 -2.103375 -1.697936 36 1 0 -1.793767 -2.677199 -1.363958 37 1 0 -0.405037 -3.482889 -0.612462 38 1 0 -1.058661 1.234904 -1.317620 39 1 0 -2.798059 0.078615 -2.523537 40 1 0 -5.985819 -1.448901 0.941747 41 1 0 -5.195629 -0.296176 -3.123569 42 1 0 -3.545581 2.261327 2.298590 43 1 0 3.084234 -1.338188 3.204187 44 1 0 -2.700271 4.504332 -1.108328 45 1 0 5.100832 -0.914146 2.289238 46 1 0 3.102695 -0.136344 -1.433655 47 1 0 7.236275 -0.220413 1.300786 48 1 0 5.259416 0.560007 -2.442441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600776 4.267208 6.291880 0.000000 5 N 5.063965 3.606526 6.180725 2.932413 0.000000 6 N 2.560063 5.330482 8.709491 3.119713 4.806267 7 N 5.921085 4.728923 6.523126 2.774724 1.349457 8 N 7.144575 4.951839 6.341183 4.780281 2.188015 9 N 9.346240 12.843648 15.778275 9.539571 11.090118 10 C 3.853436 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661527 2.958339 6.378667 2.405043 1.447931 13 C 5.010276 2.369735 4.135110 2.417387 2.906183 14 C 3.915796 4.088320 6.376616 2.815838 5.020146 15 C 1.747397 4.142896 7.830639 3.016980 4.300895 16 C 5.223974 1.350692 3.588875 3.734328 3.462166 17 C 6.250057 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252689 9.966285 4.387396 5.651913 19 C 6.530858 2.332763 2.343063 4.864286 4.500831 20 C 7.395906 4.108364 2.353352 4.133425 4.649724 21 C 5.945913 3.797046 6.067259 4.199746 1.341055 22 C 1.710911 6.002582 10.142560 5.127386 5.861584 23 C 7.490148 3.588300 1.338984 4.990603 4.982872 24 C 3.976184 7.631315 11.124444 5.184320 6.609293 25 C 7.062656 5.355858 6.576091 4.014755 2.087749 26 C 4.699992 8.716142 12.426206 6.546975 7.726578 27 C 4.971359 8.063106 11.067897 4.911012 6.703170 28 C 6.074219 9.991926 13.530337 7.470703 8.748332 29 C 6.288585 9.425712 12.288786 6.081266 7.855496 30 C 6.761531 10.315644 13.472681 7.274615 8.810113 31 C 8.186044 11.705940 14.731980 8.500238 10.048474 32 H 2.768399 2.334405 6.068544 3.302691 4.099465 33 H 3.267992 3.890440 7.435181 2.589535 2.072515 34 H 3.397297 2.305129 6.347016 3.353151 2.058671 35 H 4.379786 4.946727 6.931631 2.527982 5.188052 36 H 4.785269 3.898749 5.440788 3.102741 5.164744 37 H 3.825515 4.595563 7.061008 3.845089 5.932527 38 H 5.197556 4.597214 6.382297 0.976513 2.439876 39 H 6.458074 4.490934 4.495786 2.323010 3.850849 40 H 6.934187 2.570191 2.607898 5.836987 5.203043 41 H 8.351363 5.192241 2.596606 4.754068 5.446155 42 H 5.850928 3.421831 6.093944 4.874071 2.130738 43 H 2.446363 6.812724 11.102063 6.171107 6.684087 44 H 7.997388 6.357252 7.067215 4.608913 3.128953 45 H 4.430973 8.685668 12.661447 7.039121 7.961247 46 H 4.901270 7.447906 10.147237 3.990658 6.059817 47 H 6.773856 10.846984 14.522297 8.507046 9.648084 48 H 7.112380 9.906871 12.410756 6.241834 8.170995 6 7 8 9 10 6 N 0.000000 7 N 5.087350 0.000000 8 N 6.958231 2.252903 0.000000 9 N 7.607399 10.698776 12.696887 0.000000 10 C 3.226927 2.969654 4.486861 10.377513 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559975 12 C 3.579266 2.425268 3.605171 10.428637 1.545785 13 C 4.666529 3.410018 4.383522 11.818145 1.533410 14 C 3.019474 5.376202 7.008331 10.088772 2.549673 15 C 1.298095 4.884292 6.487264 8.866451 2.553124 16 C 5.517282 4.294068 4.653282 12.918537 2.574774 17 C 5.492391 3.693144 4.701732 12.209578 2.546597 18 C 1.376308 5.984713 7.752656 6.861462 4.433724 19 C 6.846914 5.213873 5.196285 14.214278 3.864318 20 C 6.827355 4.717728 5.237484 13.562332 3.841697 21 C 6.051998 2.196928 1.323246 12.283046 3.593651 22 C 2.313833 6.462468 7.935164 7.769893 4.806107 23 C 7.389032 5.365671 5.447601 14.484108 4.329447 24 C 2.452421 6.704179 8.605383 5.392098 5.544171 25 C 6.396801 1.322826 1.352472 11.742062 4.116344 26 C 3.741538 7.872306 9.663260 4.830548 6.828234 27 C 2.828040 6.526432 8.607377 4.831674 5.610333 28 C 4.875570 8.735147 10.594080 3.509015 7.928366 29 C 4.212728 7.539353 9.636758 3.509857 6.902615 30 C 5.068657 8.590281 10.586097 2.591064 7.965376 31 C 6.463134 9.723898 11.726011 1.162565 9.283256 32 H 3.327853 4.960025 6.081283 10.933326 2.142472 33 H 2.963531 2.729714 4.163200 9.454076 2.159293 34 H 4.058833 3.300632 3.916767 11.109259 2.193479 35 H 2.788127 5.285239 7.158652 9.303932 2.827151 36 H 4.057273 5.498991 6.957699 11.052929 2.764281 37 H 3.253089 6.381033 7.968079 10.129865 3.498754 38 H 3.782596 1.922946 4.052169 9.714875 1.932041 39 H 5.264601 3.544455 4.943685 11.507186 2.708017 40 H 7.579325 6.049204 5.749366 15.054173 4.727130 41 H 7.569097 5.295114 5.825805 13.971490 4.711786 42 H 6.403019 3.226026 2.152159 12.889593 4.002485 43 H 3.357720 7.319635 8.675948 7.741084 5.824848 44 H 7.100247 2.102367 2.149253 11.905116 4.950401 45 H 4.105065 8.272089 9.904706 5.631901 7.116566 46 H 2.446786 5.796785 7.957543 5.651584 4.833219 47 H 5.842279 9.678027 11.460619 3.491130 8.905639 48 H 4.842191 7.688778 9.846558 3.492781 7.233041 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444979 5.903705 4.274698 2.218506 19 C 4.435866 4.400179 2.450247 4.836802 5.823825 20 C 4.742191 4.801621 2.440974 4.680281 6.167011 21 C 4.894827 2.531137 3.606650 6.109617 5.429631 22 C 3.911152 4.572709 6.187379 4.755300 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937105 5.568900 7.040520 5.325693 3.581817 25 C 5.633713 3.474503 4.212386 6.559424 6.142381 26 C 6.166600 6.699157 8.332882 6.603228 4.727324 27 C 5.217131 5.830125 7.057417 5.365895 4.119318 28 C 7.357796 7.829669 9.436960 7.676772 5.974429 29 C 6.579121 7.097611 8.327139 6.637437 5.504345 30 C 7.539899 8.008524 9.439461 7.696298 6.304057 31 C 8.914088 9.331412 10.738657 9.001631 7.714350 32 H 1.094437 2.813850 2.631894 2.150313 2.107714 33 H 2.798851 1.093089 3.463273 4.147566 2.578104 34 H 2.761834 1.089980 2.830703 4.230452 3.120606 35 H 2.164542 4.181929 3.539036 1.090978 2.742197 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718562 38 H 3.219683 2.408841 2.728673 3.779487 3.745092 39 H 3.758317 3.870535 2.129938 3.639792 4.941123 40 H 5.146289 5.084519 3.426270 5.612974 6.464292 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084487 2.870896 3.915541 6.385470 5.613509 43 H 4.945540 5.449211 7.188817 5.796472 3.496614 44 H 6.481074 4.457462 5.009888 7.274360 6.979282 45 H 6.353305 6.867891 8.598616 6.913284 4.857709 46 H 4.563716 5.238270 6.214043 4.601279 3.711204 47 H 8.297502 8.728335 10.419856 8.653550 6.871318 48 H 7.042621 7.535509 8.578686 6.964341 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638459 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738766 4.286973 6.822376 4.496004 4.968155 22 C 6.654566 7.289053 1.372883 8.007194 8.555293 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913186 7.792709 1.469597 9.263342 9.160903 25 C 4.872966 4.317717 7.249474 5.538851 5.043205 26 C 9.123303 9.148834 2.509596 10.488301 10.514160 27 C 8.115581 7.575780 2.480455 9.415095 8.945818 28 C 10.319258 10.143264 3.778282 11.676397 11.521169 29 C 9.436316 8.743952 3.759877 10.718579 10.103315 30 C 10.464976 9.967245 4.270427 11.786431 11.340178 31 C 11.810355 11.184770 5.698906 13.117164 12.547706 32 H 2.737013 3.852669 4.305993 3.966690 4.819041 33 H 4.135343 4.487781 3.623209 5.466239 5.743390 34 H 2.891721 4.125677 4.780389 4.168580 5.119714 35 H 4.551933 3.838222 4.086938 5.570431 4.988470 36 H 3.353748 2.998930 5.341286 4.134723 3.840107 37 H 4.532378 4.627626 4.294396 5.493422 5.571663 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148514 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.842000 2.165488 8.915735 3.400197 1.084112 42 H 3.668804 4.780937 7.095481 4.354120 5.341686 43 H 7.573030 8.328275 2.219346 8.915063 9.581341 44 H 5.759227 4.866047 7.954514 6.319974 5.496436 45 H 9.244690 9.539176 2.743427 10.612922 10.879291 46 H 7.354740 6.617987 2.667358 8.608572 7.975676 47 H 11.249576 11.172450 4.654133 12.615852 12.549395 48 H 9.777702 8.828044 4.627650 11.004631 10.153444 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037205 8.844633 0.000000 24 C 7.818852 2.537353 9.797078 0.000000 25 C 2.088739 7.657319 5.589392 7.946426 0.000000 26 C 8.862969 3.025483 11.097322 1.402697 9.064254 27 C 7.984602 3.773952 9.757035 1.402233 7.758559 28 C 9.902632 4.408293 12.201457 2.424119 9.891034 29 C 9.121957 4.955584 10.990906 2.424829 8.704855 30 C 10.024447 5.215432 12.158393 2.801035 9.731399 31 C 11.251942 6.620269 13.428509 4.229533 10.809372 32 H 4.930828 4.211479 4.838604 5.685552 6.023372 33 H 3.202862 3.816516 6.126076 4.650493 3.870170 34 H 2.644789 4.594473 5.109624 6.045799 4.134127 35 H 6.391994 4.863340 5.725945 4.887796 6.513150 36 H 6.129257 5.779492 4.314447 6.389370 6.559635 37 H 6.991322 4.636311 5.930454 5.351467 7.578926 38 H 3.677036 5.657207 5.118488 5.617427 3.140621 39 H 4.676569 7.271163 3.372597 7.414518 4.264843 40 H 5.005818 8.508707 2.162030 9.979213 6.286149 41 H 5.754886 9.427751 2.144408 9.833103 5.510603 42 H 1.081211 6.934988 5.133616 8.207294 3.148501 43 H 7.603483 1.080668 9.816031 2.946977 8.462069 44 H 3.134424 8.477105 6.176311 8.510944 1.081432 45 H 9.013521 2.728765 11.340503 2.164407 9.441486 46 H 7.379879 4.037999 8.852394 2.146097 7.047670 47 H 10.755517 5.068601 13.191478 3.407417 10.804177 48 H 9.450179 5.897564 11.144738 3.408386 8.807333 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137924 8.072444 7.516555 8.388428 33 H 5.725536 4.966908 6.828992 6.204607 7.040076 34 H 7.068908 6.511029 8.290275 7.818702 8.626432 35 H 6.226402 4.672866 7.165440 5.859258 7.012566 36 H 7.684391 6.353381 8.742034 7.592909 8.706720 37 H 6.512738 5.538113 7.608103 6.788600 7.732898 38 H 6.938095 5.278458 7.794423 6.355058 7.544648 39 H 8.800239 7.018352 9.686728 8.094055 9.376964 40 H 11.145381 10.239260 12.382389 11.570168 12.582152 41 H 11.211819 9.487209 12.145813 10.566705 11.856791 42 H 9.183108 8.533619 10.303097 9.726867 10.555313 43 H 2.918086 4.319901 4.253429 5.319737 5.296383 44 H 9.627927 8.173364 10.343184 8.998631 10.058104 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357852 3.258345 0.000000 34 H 9.988460 2.601624 1.779663 0.000000 35 H 8.253828 3.058795 4.256962 4.739252 0.000000 36 H 9.985161 2.498110 4.714011 4.523974 1.776346 37 H 9.041062 2.475311 4.855033 4.871367 1.774353 38 H 8.712667 4.031751 2.592360 3.460473 3.481579 39 H 10.525755 4.311674 4.524649 4.584618 3.532029 40 H 13.939624 4.492691 6.144238 4.648625 6.441879 41 H 13.001245 5.798414 6.596813 6.120343 5.549366 42 H 11.829037 4.890925 3.587054 2.544329 6.824871 43 H 6.630525 5.144576 4.654985 5.374502 5.920456 44 H 11.039428 6.955054 4.764171 5.186305 7.108648 45 H 4.580028 6.837080 5.912277 7.075737 6.696478 46 H 4.596277 5.570204 4.496101 6.015767 3.807119 47 H 2.674027 8.950322 7.709071 9.123517 8.187693 48 H 2.674469 8.045965 6.706568 8.351519 6.071919 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980839 4.814774 0.000000 39 H 3.154004 4.697135 2.411793 0.000000 40 H 4.939463 6.139853 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499770 4.298833 42 H 6.393133 7.164723 4.507248 5.345646 4.643445 43 H 6.815848 5.598354 6.650648 8.331597 9.348623 44 H 7.243030 8.325244 3.664403 4.647510 7.102015 45 H 7.999356 6.732972 7.454341 9.302734 11.181034 46 H 5.516896 4.917104 4.382998 6.004410 9.485063 47 H 9.730279 8.526074 8.819295 10.742566 13.283895 48 H 7.835178 7.195823 6.452813 8.072249 11.914014 41 42 43 44 45 41 H 0.000000 42 H 6.217981 0.000000 43 H 10.472937 7.598096 0.000000 44 H 5.773464 4.165658 9.284036 0.000000 45 H 11.648925 9.211089 2.254686 10.087644 0.000000 46 H 8.470155 7.992375 4.791070 7.437482 4.296215 47 H 13.195942 11.108693 4.702319 11.263303 2.453247 48 H 10.512133 10.143955 6.341842 8.982993 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758338 0.0625086 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1503085690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2520 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3500 2660. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002850 -0.000001831 2 9 0.000000449 -0.000002124 -0.000000341 3 9 -0.000000329 0.000001390 0.000000406 4 8 -0.000000310 0.000001462 0.000000692 5 7 0.000000078 -0.000000876 0.000003024 6 7 -0.000000032 -0.000000245 -0.000001419 7 7 -0.000000179 0.000000365 0.000003658 8 7 0.000000083 -0.000001082 0.000005289 9 7 -0.000000421 0.000002151 -0.000000768 10 6 -0.000000169 0.000000085 0.000000152 11 6 0.000000089 -0.000000370 -0.000001555 12 6 0.000000206 -0.000001351 0.000001345 13 6 -0.000000107 0.000000383 0.000000485 14 6 -0.000000151 0.000001095 -0.000002549 15 6 0.000000308 -0.000001038 -0.000001796 16 6 0.000000281 -0.000000596 -0.000000261 17 6 -0.000000337 0.000001881 0.000000686 18 6 0.000000391 -0.000001082 -0.000001528 19 6 0.000000021 -0.000000406 -0.000000019 20 6 -0.000000378 0.000002271 0.000000599 21 6 0.000000156 -0.000001686 0.000003775 22 6 0.000000489 -0.000002752 -0.000001996 23 6 -0.000000268 0.000001017 0.000000574 24 6 0.000000058 -0.000000469 -0.000001461 25 6 -0.000000175 0.000000350 0.000004820 26 6 0.000000299 -0.000001276 -0.000001722 27 6 -0.000000166 0.000001036 -0.000000947 28 6 0.000000205 -0.000000562 -0.000001693 29 6 -0.000000255 0.000001745 -0.000000820 30 6 -0.000000148 0.000000887 -0.000001034 31 6 -0.000000293 0.000001618 -0.000000965 32 1 0.000000283 -0.000001271 -0.000001843 33 1 0.000000255 -0.000001372 0.000001349 34 1 0.000000453 -0.000002284 0.000000979 35 1 -0.000000320 0.000001893 -0.000002268 36 1 -0.000000214 0.000001459 -0.000002553 37 1 0.000000001 0.000000645 -0.000003795 38 1 -0.000000317 0.000001402 0.000001732 39 1 -0.000000604 0.000002776 0.000000796 40 1 0.000000281 -0.000001289 -0.000000196 41 1 -0.000000707 0.000003382 0.000000928 42 1 0.000000501 -0.000002774 0.000003433 43 1 0.000000755 -0.000003586 -0.000002127 44 1 -0.000000404 0.000001171 0.000005867 45 1 0.000000554 -0.000002463 -0.000002094 46 1 -0.000000349 0.000001695 -0.000000771 47 1 0.000000281 -0.000001265 -0.000001796 48 1 -0.000000570 0.000002913 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000041 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= -7.91D-11 DEPred=-2.02D-11 R= 3.92D+00 Trust test= 3.92D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.09170224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46200 0.53800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 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D96 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D102 0.01069 -0.00000 -0.00001 0.00000 -0.00001 0.01068 D103 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00381 D104 -3.13138 -0.00000 -0.00001 0.00000 -0.00001 -3.13138 D105 3.13810 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D108 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 -0.00000 0.00000 3.13330 D112 -0.00523 0.00000 0.00000 -0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.129145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702336 2.570471 2 9 0 -3.564998 -1.114170 1.737627 3 9 0 -6.999096 -1.095564 -1.435148 4 8 0 -0.862144 0.280409 -1.255497 5 7 0 -2.126948 2.034445 0.725076 6 7 0 1.548479 -1.023541 0.234885 7 7 0 -1.823591 2.734434 -0.388039 8 7 0 -3.505505 3.733555 0.729321 9 7 0 8.645253 0.941874 -1.674427 10 6 0 -1.552604 -0.212118 -0.136554 11 6 0 -0.885704 -1.564379 0.263644 12 6 0 -1.427511 0.802199 1.023171 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803192 -2.516048 -0.930986 15 6 0 0.477801 -1.384747 0.873811 16 6 0 -3.962325 -0.889770 0.466350 17 6 0 -3.505767 -0.248699 -1.770254 18 6 0 2.649115 -0.969160 1.059426 19 6 0 -5.297604 -1.112382 0.175624 20 6 0 -4.837411 -0.458853 -2.113370 21 6 0 -3.131514 2.640540 1.374634 22 6 0 2.401410 -1.305537 2.367210 23 6 0 -5.712467 -0.887615 -1.128197 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680138 3.741451 -0.342075 26 6 0 5.121814 -0.587518 1.254829 27 6 0 4.012591 -0.151033 -0.844323 28 6 0 6.331141 -0.200197 0.703334 29 6 0 5.217098 0.237936 -1.407365 30 6 0 6.385648 0.216270 -0.634572 31 6 0 7.631336 0.616215 -1.208082 32 1 0 -1.529125 -2.009809 1.028755 33 1 0 -0.369368 1.031723 1.173161 34 1 0 -1.842809 0.403441 1.948685 35 1 0 -0.146163 -2.103349 -1.697945 36 1 0 -1.793760 -2.677185 -1.363968 37 1 0 -0.405024 -3.482872 -0.612480 38 1 0 -1.058665 1.234925 -1.317602 39 1 0 -2.798054 0.078639 -2.523534 40 1 0 -5.985817 -1.448921 0.941729 41 1 0 -5.195620 -0.296159 -3.123576 42 1 0 -3.545607 2.261301 2.298604 43 1 0 3.084232 -1.338170 3.204187 44 1 0 -2.700295 4.504342 -1.108289 45 1 0 5.100820 -0.914045 2.289266 46 1 0 3.102719 -0.136441 -1.433688 47 1 0 7.236267 -0.220337 1.300806 48 1 0 5.259443 0.559889 -2.442480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063949 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119716 4.806281 7 N 5.921069 4.728922 6.523126 2.774725 1.349457 8 N 7.144559 4.951834 6.341175 4.780280 2.188015 9 N 9.346241 12.843662 15.778278 9.539582 11.090160 10 C 3.853429 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223973 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651922 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945898 3.797041 6.067251 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127379 5.861579 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124445 5.184323 6.609312 25 C 7.062640 5.355856 6.576087 4.014754 2.087749 26 C 4.699993 8.716144 12.426204 6.546968 7.726570 27 C 4.971360 8.063123 11.067902 4.911033 6.703228 28 C 6.074220 9.991930 13.530336 7.470699 8.748335 29 C 6.288586 9.425729 12.288791 6.081287 7.855556 30 C 6.761532 10.315655 13.472683 7.274623 8.810147 31 C 8.186046 11.705953 14.731982 8.500248 10.048512 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267975 3.890441 7.435181 2.589533 2.072515 34 H 3.397283 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931623 2.527982 5.188052 36 H 4.785275 3.898743 5.440783 3.102747 5.164744 37 H 3.825527 4.595562 7.061006 3.845090 5.932526 38 H 5.197544 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850848 40 H 6.934188 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446153 42 H 5.850913 3.421823 6.093934 4.874068 2.130738 43 H 2.446363 6.812726 11.102063 6.171100 6.684080 44 H 7.997372 6.357250 7.067211 4.608913 3.128953 45 H 4.430974 8.685663 12.661444 7.039105 7.961213 46 H 4.901271 7.447929 10.147245 3.990696 6.059903 47 H 6.773856 10.846984 14.522294 8.507037 9.648072 48 H 7.112381 9.906893 12.410763 6.241864 8.171078 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698820 12.696944 0.000000 10 C 3.226933 2.969654 4.486858 10.377526 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428667 1.545785 13 C 4.666532 3.410018 4.383516 11.818154 1.533410 14 C 3.019469 5.376204 7.008328 10.088758 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517285 4.294068 4.653276 12.918547 2.574774 17 C 5.492392 3.693144 4.701725 12.209583 2.546597 18 C 1.376308 5.984720 7.752667 6.861462 4.433726 19 C 6.846916 5.213873 5.196278 14.214285 3.864318 20 C 6.827355 4.717728 5.237476 13.562335 3.841697 21 C 6.052013 2.196928 1.323246 12.283097 3.593648 22 C 2.313833 6.462461 7.935161 7.769894 4.806103 23 C 7.389033 5.365671 5.447592 14.484112 4.329446 24 C 2.452421 6.704197 8.605407 5.392098 5.544177 25 C 6.396815 1.322826 1.352472 11.742115 4.116343 26 C 3.741540 7.872296 9.663254 4.830548 6.828231 27 C 2.828039 6.526495 8.607447 4.831674 5.610353 28 C 4.875571 8.735148 10.594087 3.509015 7.928366 29 C 4.212727 7.539418 9.636834 3.509857 6.902635 30 C 5.068657 8.590316 10.586142 2.591064 7.965386 31 C 6.463134 9.723938 11.726064 1.162565 9.283268 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963548 2.729713 4.163201 9.454111 2.159293 34 H 4.058845 3.300632 3.916767 11.109288 2.193480 35 H 2.788123 5.285240 7.158649 9.303920 2.827150 36 H 4.057269 5.498995 6.957695 11.052916 2.764282 37 H 3.253078 6.381034 7.968076 10.129838 3.498754 38 H 3.782603 1.922947 4.052169 9.714897 1.932041 39 H 5.264602 3.544455 4.943679 11.507190 2.708017 40 H 7.579327 6.049204 5.749359 15.054181 4.727129 41 H 7.569097 5.295114 5.825796 13.971490 4.711786 42 H 6.403033 3.226026 2.152159 12.889643 4.002481 43 H 3.357720 7.319626 8.675944 7.741087 5.824844 44 H 7.100261 2.102367 2.149253 11.905173 4.950400 45 H 4.105069 8.272051 9.904667 5.631900 7.116555 46 H 2.446782 5.796881 7.957644 5.651584 4.833251 47 H 5.842281 9.678011 11.460607 3.491130 8.905634 48 H 4.842188 7.688872 9.846664 3.492781 7.233069 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914315 18 C 3.671853 4.444987 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572704 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568916 7.040523 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699152 8.332879 6.603235 4.727326 27 C 5.217129 5.830170 7.057431 5.365870 4.119317 28 C 7.357797 7.829672 9.436960 7.676775 5.974430 29 C 6.579119 7.097656 8.327154 6.637413 5.504344 30 C 7.539898 8.008550 9.439469 7.696287 6.304057 31 C 8.914087 9.331441 10.738665 9.001617 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539031 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449205 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353310 6.867866 8.598608 6.913305 4.857713 46 H 4.563712 5.238338 6.214065 4.601236 3.711202 47 H 8.297504 8.728327 10.419851 8.653559 6.871320 48 H 7.042618 7.535569 8.578706 6.964305 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286967 6.822387 4.495998 4.968148 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792710 1.469597 9.263346 9.160904 25 C 4.872962 4.317713 7.249483 5.538847 5.043200 26 C 9.123302 9.148830 2.509596 10.488300 10.514157 27 C 8.115595 7.575790 2.480454 9.415105 8.945824 28 C 10.319259 10.143261 3.778282 11.676398 11.521167 29 C 9.436330 8.743962 3.759877 10.718590 10.103322 30 C 10.464984 9.967249 4.270427 11.786437 11.340180 31 C 11.810364 11.184775 5.698906 13.117171 12.547708 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623219 5.466240 5.743389 34 H 2.891723 4.125678 4.780397 4.168582 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353743 2.998931 5.341285 4.134716 3.840106 37 H 4.532377 4.627626 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668796 4.780930 7.095493 4.354110 5.341677 43 H 7.573030 8.328271 2.219346 8.915064 9.581339 44 H 5.759224 4.866043 7.954522 6.319971 5.496432 45 H 9.244685 9.539168 2.743428 10.612918 10.879285 46 H 7.354760 6.618003 2.667358 8.608587 7.975687 47 H 11.249574 11.172444 4.654133 12.615851 12.549390 48 H 9.777720 8.828059 4.627650 11.004645 10.153454 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818875 2.537353 9.797080 0.000000 25 C 2.088739 7.657313 5.589387 7.946447 0.000000 26 C 8.862965 3.025482 11.097320 1.402697 9.064245 27 C 7.984665 3.773953 9.757042 1.402233 7.758628 28 C 9.902639 4.408293 12.201456 2.424119 9.891037 29 C 9.122025 4.955585 10.990913 2.424830 8.704930 30 C 10.024488 5.215434 12.158396 2.801036 9.731440 31 C 11.251989 6.620270 13.428513 4.229534 10.809421 32 H 4.930824 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816510 6.126076 4.650512 3.870171 34 H 2.644789 4.594471 5.109626 6.045814 4.134127 35 H 6.391991 4.863344 5.725938 4.887792 6.513148 36 H 6.129252 5.779494 4.314443 6.389365 6.559636 37 H 6.991320 4.636314 5.930453 5.351454 7.578925 38 H 3.677036 5.657199 5.118488 5.617435 3.140621 39 H 4.676563 7.271159 3.372597 7.414518 4.264840 40 H 5.005812 8.508709 2.162030 9.979217 6.286145 41 H 5.754879 9.427748 2.144408 9.833102 5.510598 42 H 1.081211 6.934987 5.133607 8.207318 3.148502 43 H 7.603480 1.080668 9.816031 2.946978 8.462062 44 H 3.134424 8.477098 6.176307 8.510965 1.081432 45 H 9.013487 2.728764 11.340499 2.164408 9.441446 46 H 7.379970 4.038001 8.852406 2.146097 7.047773 47 H 10.755507 5.068601 13.191475 3.407417 10.804161 48 H 9.450272 5.897566 11.144749 3.408387 8.807440 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725530 4.966963 6.828996 6.204661 7.040107 34 H 7.068904 6.511070 8.290279 7.818743 8.626456 35 H 6.226411 4.672840 7.165444 5.859233 7.012556 36 H 7.684398 6.353360 8.742037 7.592887 8.706710 37 H 6.512746 5.538070 7.608104 6.788557 7.732875 38 H 6.938085 5.278495 7.794420 6.355096 7.544665 39 H 8.800234 7.018361 9.686724 8.094064 9.376966 40 H 11.145381 10.239270 12.382391 11.570179 12.582159 41 H 11.211814 9.487213 12.145809 10.566709 11.856791 42 H 9.183105 8.533680 10.303106 9.726932 10.555353 43 H 2.918085 4.319905 4.253430 5.319741 5.296386 44 H 9.627916 8.173435 10.343186 8.998710 10.058147 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357885 3.258344 0.000000 34 H 9.988487 2.601623 1.779663 0.000000 35 H 8.253816 3.058795 4.256965 4.739253 0.000000 36 H 9.985150 2.498109 4.714013 4.523973 1.776346 37 H 9.041037 2.475312 4.855035 4.871367 1.774353 38 H 8.712687 4.031751 2.592358 3.460473 3.481579 39 H 10.525758 4.311676 4.524648 4.584619 3.532025 40 H 13.939632 4.492692 6.144238 4.648626 6.441872 41 H 13.001245 5.798417 6.596812 6.120344 5.549359 42 H 11.829083 4.890920 3.587056 2.544329 6.824866 43 H 6.630527 5.144577 4.654978 5.374498 5.920461 44 H 11.039479 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837086 5.912246 7.075715 6.696501 46 H 4.596277 5.570198 4.496183 6.015826 3.807071 47 H 2.674027 8.950324 7.709061 9.123511 8.187705 48 H 2.674469 8.045960 6.706639 8.351574 6.071881 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345640 4.643435 43 H 6.815850 5.598358 6.650639 8.331593 9.348625 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999375 6.733002 7.454315 9.302724 11.181031 46 H 5.516860 4.917037 4.383062 6.004427 9.485078 47 H 9.730288 8.526085 8.819282 10.742558 13.283895 48 H 7.835146 7.195763 6.452869 8.072264 11.914028 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472933 7.598094 0.000000 44 H 5.773460 4.165658 9.284028 0.000000 45 H 11.648919 9.211058 2.254681 10.087601 0.000000 46 H 8.470163 7.992459 4.791074 7.437589 4.296215 47 H 13.195936 11.108686 4.702318 11.263285 2.453246 48 H 10.512139 10.144042 6.341847 8.983107 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499644555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2437 915. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2799 2560. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002938 -0.000002029 2 9 0.000000429 -0.000002120 -0.000000389 3 9 -0.000000282 0.000001390 0.000000444 4 8 -0.000000292 0.000001390 0.000000610 5 7 0.000000218 -0.000000959 0.000002799 6 7 0.000000097 -0.000000238 -0.000001393 7 7 -0.000000238 0.000000351 0.000003697 8 7 0.000000070 -0.000000879 0.000005052 9 7 -0.000000395 0.000002184 -0.000000794 10 6 0.000000010 0.000000085 0.000000210 11 6 0.000000135 -0.000000351 -0.000001452 12 6 0.000000186 -0.000001200 0.000001342 13 6 -0.000000080 0.000000426 0.000000259 14 6 -0.000000131 0.000001002 -0.000002585 15 6 0.000000234 -0.000001015 -0.000001597 16 6 0.000000136 -0.000000707 0.000000074 17 6 -0.000000434 0.000001886 0.000000558 18 6 0.000000298 -0.000001144 -0.000001601 19 6 0.000000066 -0.000000393 0.000000026 20 6 -0.000000464 0.000002229 0.000000694 21 6 0.000000223 -0.000001709 0.000003848 22 6 0.000000597 -0.000002646 -0.000001981 23 6 -0.000000213 0.000001094 0.000000342 24 6 0.000000103 -0.000000466 -0.000001456 25 6 -0.000000221 0.000000257 0.000005041 26 6 0.000000299 -0.000001303 -0.000001748 27 6 -0.000000183 0.000001078 -0.000000967 28 6 0.000000165 -0.000000644 -0.000001546 29 6 -0.000000372 0.000001759 -0.000000815 30 6 -0.000000147 0.000000906 -0.000001100 31 6 -0.000000276 0.000001601 -0.000000942 32 1 0.000000294 -0.000001247 -0.000001855 33 1 0.000000232 -0.000001382 0.000001361 34 1 0.000000424 -0.000002322 0.000000994 35 1 -0.000000308 0.000001918 -0.000002280 36 1 -0.000000231 0.000001476 -0.000002556 37 1 -0.000000026 0.000000666 -0.000003789 38 1 -0.000000340 0.000001446 0.000001752 39 1 -0.000000570 0.000002766 0.000000832 40 1 0.000000262 -0.000001293 -0.000000188 41 1 -0.000000693 0.000003374 0.000000956 42 1 0.000000427 -0.000002784 0.000003545 43 1 0.000000775 -0.000003584 -0.000002127 44 1 -0.000000395 0.000001139 0.000005876 45 1 0.000000556 -0.000002483 -0.000002106 46 1 -0.000000311 0.000001721 -0.000000757 47 1 0.000000309 -0.000001282 -0.000001799 48 1 -0.000000570 0.000002947 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005876 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000020 Search for a local minimum. Step number 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= 5.00D-12 DEPred=-2.13D-11 R=-2.35D-01 Trust test=-2.35D-01 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.16702522D-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: 0.66318 0.33682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 -0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 0.00000 2.27413 A6 1.95597 0.00000 -0.00000 0.00000 -0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 -0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 -0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 -0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 -0.00000 0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 0.00000 0.00000 2.14723 A28 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 -0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A47 2.20582 -0.00000 -0.00000 0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 0.00000 2.11072 A50 2.12376 0.00000 -0.00000 0.00000 -0.00000 2.12376 A51 2.06677 0.00000 -0.00000 0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 0.00000 2.09471 A54 1.92711 -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 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.811229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702340 2.570472 2 9 0 -3.564997 -1.114165 1.737630 3 9 0 -6.999098 -1.095563 -1.435143 4 8 0 -0.862144 0.280403 -1.255500 5 7 0 -2.126944 2.034446 0.725070 6 7 0 1.548478 -1.023542 0.234886 7 7 0 -1.823587 2.734431 -0.388048 8 7 0 -3.505497 3.733558 0.729312 9 7 0 8.645248 0.941888 -1.674422 10 6 0 -1.552604 -0.212120 -0.136555 11 6 0 -0.885705 -1.564381 0.263646 12 6 0 -1.427508 0.802199 1.023167 13 6 0 -3.028601 -0.454413 -0.474303 14 6 0 -0.803194 -2.516053 -0.930983 15 6 0 0.477800 -1.384749 0.873813 16 6 0 -3.962325 -0.889768 0.466352 17 6 0 -3.505768 -0.248703 -1.770253 18 6 0 2.649115 -0.969163 1.059427 19 6 0 -5.297605 -1.112379 0.175628 20 6 0 -4.837413 -0.458857 -2.113368 21 6 0 -3.131508 2.640545 1.374627 22 6 0 2.401410 -1.305541 2.367211 23 6 0 -5.712468 -0.887615 -1.128193 24 6 0 3.944251 -0.567406 0.492922 25 6 0 -2.680132 3.741449 -0.342084 26 6 0 5.121816 -0.587536 1.254824 27 6 0 4.012585 -0.151014 -0.844316 28 6 0 6.331142 -0.200211 0.703330 29 6 0 5.217092 0.237959 -1.407357 30 6 0 6.385645 0.216276 -0.634570 31 6 0 7.631333 0.616225 -1.208078 32 1 0 -1.529126 -2.009809 1.028758 33 1 0 -0.369365 1.031722 1.173157 34 1 0 -1.842806 0.403444 1.948682 35 1 0 -0.146164 -2.103356 -1.697942 36 1 0 -1.793762 -2.677190 -1.363964 37 1 0 -0.405027 -3.482877 -0.612474 38 1 0 -1.058664 1.234919 -1.317607 39 1 0 -2.798055 0.078632 -2.523535 40 1 0 -5.985818 -1.448915 0.941734 41 1 0 -5.195622 -0.296165 -3.123574 42 1 0 -3.545600 2.261309 2.298599 43 1 0 3.084233 -1.338173 3.204188 44 1 0 -2.700289 4.504339 -1.108301 45 1 0 5.100824 -0.914079 2.289256 46 1 0 3.102711 -0.136408 -1.433677 47 1 0 7.236270 -0.220364 1.300799 48 1 0 5.259434 0.559927 -2.442467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600769 4.267208 6.291880 0.000000 5 N 5.063953 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709491 3.119715 4.806277 7 N 5.921073 4.728922 6.523126 2.774725 1.349457 8 N 7.144563 4.951835 6.341177 4.780280 2.188015 9 N 9.346241 12.843658 15.778277 9.539579 11.090148 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661516 2.958339 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223973 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387395 5.651920 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945901 3.797042 6.067253 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127381 5.861581 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124444 5.184322 6.609307 25 C 7.062644 5.355856 6.576088 4.014754 2.087750 26 C 4.699993 8.716144 12.426205 6.546970 7.726574 27 C 4.971360 8.063117 11.067900 4.911026 6.703210 28 C 6.074220 9.991930 13.530337 7.470700 8.748336 29 C 6.288585 9.425724 12.288789 6.081280 7.855538 30 C 6.761531 10.315652 13.472682 7.274621 8.810138 31 C 8.186045 11.705949 14.731981 8.500245 10.048501 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267979 3.890441 7.435181 2.589533 2.072515 34 H 3.397287 2.305130 6.347018 3.353151 2.058671 35 H 4.379792 4.946724 6.931624 2.527982 5.188052 36 H 4.785274 3.898744 5.440784 3.102746 5.164744 37 H 3.825524 4.595563 7.061007 3.845090 5.932526 38 H 5.197547 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323010 3.850848 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850917 3.421825 6.093937 4.874069 2.130738 43 H 2.446363 6.812726 11.102063 6.171101 6.684082 44 H 7.997376 6.357250 7.067212 4.608913 3.128953 45 H 4.430974 8.685666 12.661445 7.039110 7.961226 46 H 4.901271 7.447921 10.147242 3.990683 6.059876 47 H 6.773856 10.846985 14.522295 8.507040 9.648078 48 H 7.112381 9.906886 12.410760 6.241854 8.171052 6 7 8 9 10 6 N 0.000000 7 N 5.087360 0.000000 8 N 6.958242 2.252903 0.000000 9 N 7.607399 10.698808 12.696928 0.000000 10 C 3.226931 2.969654 4.486859 10.377522 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579276 2.425268 3.605171 10.428659 1.545785 13 C 4.666531 3.410018 4.383517 11.818151 1.533410 14 C 3.019470 5.376203 7.008328 10.088761 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294068 4.653277 12.918544 2.574774 17 C 5.492392 3.693144 4.701727 12.209582 2.546597 18 C 1.376308 5.984718 7.752665 6.861462 4.433726 19 C 6.846916 5.213873 5.196279 14.214283 3.864318 20 C 6.827355 4.717728 5.237478 13.562334 3.841697 21 C 6.052009 2.196928 1.323246 12.283083 3.593649 22 C 2.313833 6.462463 7.935162 7.769894 4.806104 23 C 7.389032 5.365671 5.447595 14.484111 4.329446 24 C 2.452421 6.704192 8.605401 5.392098 5.544176 25 C 6.396811 1.322826 1.352472 11.742100 4.116343 26 C 3.741540 7.872301 9.663258 4.830548 6.828232 27 C 2.828039 6.526476 8.607426 4.831674 5.610347 28 C 4.875570 8.735149 10.594087 3.509015 7.928367 29 C 4.212727 7.539398 9.636811 3.509857 6.902629 30 C 5.068657 8.590306 10.586130 2.591064 7.965383 31 C 6.463134 9.723927 11.726049 1.162565 9.283265 32 H 3.327853 4.960025 6.081281 10.933325 2.142472 33 H 2.963543 2.729714 4.163201 9.454101 2.159293 34 H 4.058842 3.300632 3.916767 11.109280 2.193480 35 H 2.788124 5.285240 7.158649 9.303923 2.827150 36 H 4.057270 5.498994 6.957696 11.052920 2.764282 37 H 3.253080 6.381034 7.968077 10.129845 3.498754 38 H 3.782601 1.922947 4.052169 9.714890 1.932041 39 H 5.264601 3.544455 4.943681 11.507189 2.708017 40 H 7.579327 6.049203 5.749360 15.054179 4.727129 41 H 7.569097 5.295114 5.825798 13.971489 4.711786 42 H 6.403030 3.226026 2.152159 12.889629 4.002482 43 H 3.357720 7.319628 8.675945 7.741086 5.824845 44 H 7.100257 2.102367 2.149252 11.905157 4.950400 45 H 4.105068 8.272065 9.904683 5.631901 7.116559 46 H 2.446784 5.796850 7.957612 5.651584 4.833241 47 H 5.842280 9.678018 11.460614 3.491130 8.905636 48 H 4.842189 7.688843 9.846631 3.492781 7.233060 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176068 6.524920 24 C 4.937105 5.568912 7.040522 5.325689 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166602 6.699155 8.332881 6.603232 4.727325 27 C 5.217129 5.830156 7.057426 5.365878 4.119317 28 C 7.357796 7.829673 9.436960 7.676773 5.974429 29 C 6.579119 7.097642 8.327149 6.637420 5.504344 30 C 7.539898 8.008543 9.439466 7.696290 6.304057 31 C 8.914087 9.331433 10.738662 9.001621 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745090 39 H 3.758317 3.870536 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353308 6.867876 8.598611 6.913298 4.857712 46 H 4.563713 5.238316 6.214057 4.601250 3.711202 47 H 8.297503 8.728331 10.419853 8.653555 6.871319 48 H 7.042619 7.535550 8.578699 6.964316 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738761 4.286968 6.822385 4.495999 4.968150 22 C 6.654566 7.289051 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913189 7.792709 1.469597 9.263345 9.160903 25 C 4.872963 4.317714 7.249481 5.538848 5.043201 26 C 9.123303 9.148831 2.509596 10.488301 10.514158 27 C 8.115590 7.575786 2.480454 9.415102 8.945822 28 C 10.319259 10.143262 3.778282 11.676398 11.521167 29 C 9.436326 8.743959 3.759877 10.718586 10.103319 30 C 10.464982 9.967248 4.270427 11.786435 11.340179 31 C 11.810361 11.184773 5.698906 13.117169 12.547707 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623216 5.466240 5.743389 34 H 2.891723 4.125678 4.780395 4.168582 5.119715 35 H 4.551928 3.838217 4.086938 5.570426 4.988464 36 H 3.353744 2.998930 5.341285 4.134718 3.840106 37 H 4.532377 4.627626 4.294391 5.493421 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668798 4.780932 7.095490 4.354112 5.341680 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759224 4.866044 7.954520 6.319971 5.496433 45 H 9.244687 9.539170 2.743428 10.612920 10.879287 46 H 7.354753 6.617997 2.667358 8.608582 7.975683 47 H 11.249575 11.172446 4.654133 12.615852 12.549392 48 H 9.777714 8.828053 4.627650 11.004640 10.153450 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037199 8.844632 0.000000 24 C 7.818869 2.537353 9.797080 0.000000 25 C 2.088739 7.657315 5.589388 7.946441 0.000000 26 C 8.862968 3.025483 11.097321 1.402697 9.064250 27 C 7.984646 3.773953 9.757040 1.402233 7.758607 28 C 9.902639 4.408293 12.201456 2.424119 9.891038 29 C 9.122005 4.955585 10.990911 2.424830 8.704907 30 C 10.024477 5.215433 12.158395 2.801035 9.731429 31 C 11.251976 6.620270 13.428512 4.229534 10.809407 32 H 4.930825 4.211480 4.838605 5.685552 6.023371 33 H 3.202863 3.816512 6.126076 4.650507 3.870171 34 H 2.644789 4.594471 5.109626 6.045810 4.134127 35 H 6.391992 4.863343 5.725939 4.887793 6.513148 36 H 6.129253 5.779494 4.314444 6.389366 6.559636 37 H 6.991320 4.636313 5.930453 5.351457 7.578925 38 H 3.677036 5.657201 5.118488 5.617433 3.140621 39 H 4.676565 7.271160 3.372597 7.414518 4.264841 40 H 5.005813 8.508709 2.162030 9.979216 6.286146 41 H 5.754881 9.427749 2.144408 9.833102 5.510599 42 H 1.081211 6.934987 5.133609 8.207312 3.148502 43 H 7.603481 1.080668 9.816031 2.946977 8.462064 44 H 3.134424 8.477100 6.176308 8.510959 1.081432 45 H 9.013500 2.728765 11.340500 2.164408 9.441461 46 H 7.379941 4.038000 8.852401 2.146097 7.047740 47 H 10.755513 5.068601 13.191476 3.407417 10.804169 48 H 9.450243 5.897565 11.144745 3.408387 8.807407 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072445 7.516553 8.388427 33 H 5.725534 4.966946 6.828996 6.204645 7.040098 34 H 7.068907 6.511058 8.290279 7.818730 8.626449 35 H 6.226408 4.672849 7.165442 5.859241 7.012559 36 H 7.684395 6.353366 8.742036 7.592894 8.706713 37 H 6.512741 5.538083 7.608102 6.788570 7.732881 38 H 6.938089 5.278483 7.794422 6.355084 7.544661 39 H 8.800235 7.018357 9.686726 8.094061 9.376965 40 H 11.145381 10.239267 12.382390 11.570175 12.582157 41 H 11.211815 9.487211 12.145810 10.566707 11.856790 42 H 9.183108 8.533661 10.303106 9.726912 10.555342 43 H 2.918085 4.319903 4.253430 5.319740 5.296385 44 H 9.627922 8.173413 10.343188 8.998686 10.058136 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357875 3.258344 0.000000 34 H 9.988479 2.601624 1.779663 0.000000 35 H 8.253820 3.058795 4.256964 4.739252 0.000000 36 H 9.985153 2.498109 4.714013 4.523973 1.776346 37 H 9.041043 2.475312 4.855034 4.871367 1.774353 38 H 8.712681 4.031751 2.592359 3.460473 3.481579 39 H 10.525757 4.311676 4.524649 4.584619 3.532025 40 H 13.939630 4.492691 6.144238 4.648626 6.441874 41 H 13.001244 5.798416 6.596812 6.120344 5.549360 42 H 11.829070 4.890921 3.587056 2.544329 6.824867 43 H 6.630527 5.144577 4.654979 5.374499 5.920460 44 H 11.039465 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837084 5.912258 7.075723 6.696493 46 H 4.596277 5.570200 4.496157 6.015807 3.807087 47 H 2.674027 8.950323 7.709066 9.123515 8.187700 48 H 2.674469 8.045962 6.706617 8.351557 6.071893 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939457 6.139852 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345641 4.643437 43 H 6.815850 5.598356 6.650641 8.331594 9.348624 44 H 7.243032 8.325244 3.664403 4.647508 7.102012 45 H 7.999368 6.732990 7.454324 9.302727 11.181033 46 H 5.516872 4.917057 4.383042 6.004421 9.485073 47 H 9.730284 8.526079 8.819287 10.742561 13.283895 48 H 7.835156 7.195781 6.452851 8.072258 11.914024 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598094 0.000000 44 H 5.773461 4.165658 9.284030 0.000000 45 H 11.648921 9.211071 2.254683 10.087617 0.000000 46 H 8.470160 7.992432 4.791072 7.437555 4.296215 47 H 13.195937 11.108691 4.702319 11.263294 2.453247 48 H 10.512136 10.144015 6.341845 8.983072 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500959138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2311 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2921 1151. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002935 -0.000001994 2 9 0.000000428 -0.000002125 -0.000000375 3 9 -0.000000301 0.000001387 0.000000434 4 8 -0.000000288 0.000001381 0.000000615 5 7 0.000000105 -0.000000917 0.000002909 6 7 0.000000099 -0.000000248 -0.000001409 7 7 -0.000000161 0.000000351 0.000003645 8 7 0.000000064 -0.000000978 0.000005139 9 7 -0.000000447 0.000002155 -0.000000773 10 6 -0.000000034 0.000000078 0.000000211 11 6 0.000000107 -0.000000355 -0.000001483 12 6 0.000000206 -0.000001235 0.000001336 13 6 -0.000000101 0.000000417 0.000000274 14 6 -0.000000133 0.000001012 -0.000002591 15 6 0.000000253 -0.000001000 -0.000001612 16 6 0.000000156 -0.000000682 -0.000000010 17 6 -0.000000386 0.000001887 0.000000619 18 6 0.000000284 -0.000001137 -0.000001608 19 6 0.000000074 -0.000000398 0.000000029 20 6 -0.000000461 0.000002238 0.000000668 21 6 0.000000222 -0.000001702 0.000003831 22 6 0.000000584 -0.000002652 -0.000001961 23 6 -0.000000216 0.000001079 0.000000398 24 6 0.000000122 -0.000000462 -0.000001443 25 6 -0.000000225 0.000000299 0.000005003 26 6 0.000000269 -0.000001288 -0.000001746 27 6 -0.000000199 0.000001052 -0.000000952 28 6 0.000000150 -0.000000650 -0.000001466 29 6 -0.000000420 0.000001743 -0.000000867 30 6 -0.000000212 0.000000883 -0.000001073 31 6 -0.000000095 0.000001669 -0.000001024 32 1 0.000000303 -0.000001251 -0.000001851 33 1 0.000000237 -0.000001377 0.000001363 34 1 0.000000432 -0.000002310 0.000000982 35 1 -0.000000314 0.000001913 -0.000002273 36 1 -0.000000221 0.000001476 -0.000002551 37 1 -0.000000023 0.000000663 -0.000003789 38 1 -0.000000339 0.000001450 0.000001751 39 1 -0.000000576 0.000002772 0.000000825 40 1 0.000000265 -0.000001296 -0.000000194 41 1 -0.000000700 0.000003379 0.000000943 42 1 0.000000451 -0.000002766 0.000003489 43 1 0.000000771 -0.000003585 -0.000002132 44 1 -0.000000392 0.000001152 0.000005861 45 1 0.000000557 -0.000002458 -0.000002107 46 1 -0.000000306 0.000001704 -0.000000767 47 1 0.000000325 -0.000001260 -0.000001794 48 1 -0.000000554 0.000002929 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005861 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000022 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= 5.59D-11 DEPred=-3.81D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-9.60819084D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 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D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000043 0.000004 NO Predicted change in Energy=-1.085978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702322 2.570469 2 9 0 -3.564999 -1.114185 1.737620 3 9 0 -6.999091 -1.095566 -1.435162 4 8 0 -0.862144 0.280427 -1.255488 5 7 0 -2.126960 2.034443 0.725095 6 7 0 1.548483 -1.023538 0.234881 7 7 0 -1.823601 2.734442 -0.388014 8 7 0 -3.505525 3.733546 0.729346 9 7 0 8.645264 0.941838 -1.674439 10 6 0 -1.552606 -0.212111 -0.136551 11 6 0 -0.885702 -1.564373 0.263639 12 6 0 -1.427518 0.802198 1.023182 13 6 0 -3.028600 -0.454407 -0.474305 14 6 0 -0.803186 -2.516034 -0.930998 15 6 0 0.477803 -1.384740 0.873807 16 6 0 -3.962325 -0.889777 0.466343 17 6 0 -3.505765 -0.248685 -1.770254 18 6 0 2.649118 -0.969154 1.059424 19 6 0 -5.297603 -1.112391 0.175613 20 6 0 -4.837407 -0.458842 -2.113375 21 6 0 -3.131532 2.640528 1.374652 22 6 0 2.401410 -1.305526 2.367208 23 6 0 -5.712463 -0.887615 -1.128207 24 6 0 3.944256 -0.567406 0.492918 25 6 0 -2.680154 3.741454 -0.342046 26 6 0 5.121809 -0.587467 1.254842 27 6 0 4.012606 -0.151093 -0.844343 28 6 0 6.331137 -0.200155 0.703344 29 6 0 5.217115 0.237867 -1.407389 30 6 0 6.385656 0.216251 -0.634581 31 6 0 7.631346 0.616187 -1.208092 32 1 0 -1.529121 -2.009809 1.028747 33 1 0 -0.369377 1.031725 1.173176 34 1 0 -1.842816 0.403432 1.948692 35 1 0 -0.146160 -2.103327 -1.697955 36 1 0 -1.793754 -2.677173 -1.363979 37 1 0 -0.405014 -3.482858 -0.612498 38 1 0 -1.058668 1.234942 -1.317586 39 1 0 -2.798052 0.078661 -2.523531 40 1 0 -5.985816 -1.448939 0.941713 41 1 0 -5.195615 -0.296140 -3.123580 42 1 0 -3.545626 2.261279 2.298618 43 1 0 3.084231 -1.338161 3.204186 44 1 0 -2.700312 4.504351 -1.108255 45 1 0 5.100806 -0.913943 2.289295 46 1 0 3.102741 -0.136538 -1.433721 47 1 0 7.236255 -0.220254 1.300830 48 1 0 5.259469 0.559773 -2.442517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600759 4.267208 6.291881 0.000000 5 N 5.063937 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330492 8.709492 3.119719 4.806292 7 N 5.921056 4.728923 6.523126 2.774726 1.349457 8 N 7.144546 4.951833 6.341169 4.780278 2.188015 9 N 9.346243 12.843672 15.778281 9.539591 11.090192 10 C 3.853422 2.894129 5.668429 1.404048 2.473726 11 C 2.831030 3.090942 6.362329 2.389893 3.834729 12 C 3.661501 2.958339 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906181 14 C 3.915809 4.088314 6.376609 2.815841 5.020145 15 C 1.747397 4.142900 7.830639 3.016975 4.300898 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250050 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252698 9.966287 4.387394 5.651928 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649721 21 C 5.945886 3.797040 6.067246 4.199742 1.341055 22 C 1.710911 6.002585 10.142560 5.127373 5.861575 23 C 7.490146 3.588300 1.338984 4.990603 4.982869 24 C 3.976184 7.631328 11.124446 5.184325 6.609326 25 C 7.062627 5.355856 6.576084 4.014754 2.087750 26 C 4.699993 8.716143 12.426202 6.546960 7.726557 27 C 4.971361 8.063137 11.067907 4.911052 6.703280 28 C 6.074220 9.991932 13.530335 7.470694 8.748331 29 C 6.288587 9.425744 12.288796 6.081305 7.855610 30 C 6.761533 10.315664 13.472685 7.274630 8.810173 31 C 8.186047 11.705963 14.731985 8.500257 10.048542 32 H 2.768402 2.334405 6.068547 3.302691 4.099463 33 H 3.267961 3.890441 7.435181 2.589533 2.072515 34 H 3.397273 2.305131 6.347018 3.353151 2.058671 35 H 4.379800 4.946720 6.931617 2.527982 5.188052 36 H 4.785279 3.898737 5.440779 3.102751 5.164744 37 H 3.825537 4.595560 7.061005 3.845090 5.932526 38 H 5.197533 4.597214 6.382298 0.976513 2.439876 39 H 6.458066 4.490934 4.495786 2.323011 3.850846 40 H 6.934188 2.570190 2.607899 5.836986 5.203042 41 H 8.351359 5.192241 2.596606 4.754069 5.446151 42 H 5.850903 3.421820 6.093927 4.874066 2.130738 43 H 2.446362 6.812727 11.102063 6.171094 6.684075 44 H 7.997359 6.357251 7.067209 4.608913 3.128953 45 H 4.430975 8.685656 12.661440 7.039089 7.961174 46 H 4.901272 7.447950 10.147254 3.990732 6.059985 47 H 6.773856 10.846981 14.522290 8.507027 9.648053 48 H 7.112382 9.906913 12.410770 6.241893 8.171153 6 7 8 9 10 6 N 0.000000 7 N 5.087373 0.000000 8 N 6.958257 2.252903 0.000000 9 N 7.607399 10.698854 12.696988 0.000000 10 C 3.226937 2.969655 4.486857 10.377536 0.000000 11 C 2.493709 4.447934 5.928601 10.043732 1.559976 12 C 3.579289 2.425268 3.605171 10.428691 1.545785 13 C 4.666534 3.410018 4.383512 11.818161 1.533410 14 C 3.019464 5.376204 7.008325 10.088747 2.549673 15 C 1.298094 4.884293 6.487267 8.866451 2.553124 16 C 5.517288 4.294069 4.653273 12.918555 2.574773 17 C 5.492393 3.693143 4.701719 12.209588 2.546597 18 C 1.376308 5.984724 7.752675 6.861463 4.433728 19 C 6.846918 5.213874 5.196274 14.214292 3.864318 20 C 6.827356 4.717728 5.237469 13.562338 3.841697 21 C 6.052024 2.196928 1.323246 12.283136 3.593646 22 C 2.313833 6.462454 7.935158 7.769896 4.806100 23 C 7.389034 5.365671 5.447587 14.484116 4.329446 24 C 2.452421 6.704210 8.605425 5.392099 5.544182 25 C 6.396825 1.322826 1.352472 11.742156 4.116342 26 C 3.741542 7.872279 9.663239 4.830549 6.828226 27 C 2.828036 6.526551 8.607509 4.831675 5.610372 28 C 4.875572 8.735141 10.594084 3.509015 7.928365 29 C 4.212725 7.539476 9.636901 3.509858 6.902653 30 C 5.068657 8.590342 10.586176 2.591064 7.965395 31 C 6.463134 9.723969 11.726104 1.162565 9.283278 32 H 3.327852 4.960025 6.081278 10.933323 2.142473 33 H 2.963561 2.729712 4.163202 9.454139 2.159293 34 H 4.058855 3.300632 3.916767 11.109311 2.193480 35 H 2.788120 5.285241 7.158646 9.303910 2.827149 36 H 4.057266 5.498997 6.957692 11.052906 2.764283 37 H 3.253069 6.381035 7.968074 10.129817 3.498754 38 H 3.782608 1.922947 4.052168 9.714914 1.932041 39 H 5.264603 3.544454 4.943673 11.507194 2.708018 40 H 7.579329 6.049205 5.749355 15.054188 4.727129 41 H 7.569097 5.295114 5.825789 13.971491 4.711786 42 H 6.403045 3.226026 2.152160 12.889683 4.002479 43 H 3.357720 7.319619 8.675940 7.741090 5.824840 44 H 7.100270 2.102367 2.149252 11.905216 4.950400 45 H 4.105073 8.272007 9.904621 5.631900 7.116542 46 H 2.446778 5.796972 7.957738 5.651584 4.833282 47 H 5.842283 9.677987 11.460584 3.491130 8.905628 48 H 4.842185 7.688957 9.846760 3.492782 7.233094 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818040 4.486173 17 C 3.568261 3.636860 1.396242 3.626176 4.914315 18 C 3.671853 4.444993 5.903708 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836794 5.823827 20 C 4.742190 4.801620 2.440974 4.680277 6.167009 21 C 4.894824 2.531137 3.606641 6.109611 5.429634 22 C 3.911152 4.572701 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176064 6.524921 24 C 4.937105 5.568927 7.040527 5.325683 3.581817 25 C 5.633712 3.474503 4.212381 6.559423 6.142382 26 C 6.166605 6.699143 8.332876 6.603244 4.727327 27 C 5.217126 5.830211 7.057444 5.365847 4.119316 28 C 7.357798 7.829670 9.436958 7.676779 5.974431 29 C 6.579116 7.097696 8.327167 6.637390 5.504343 30 C 7.539898 8.008570 9.439475 7.696278 6.304057 31 C 8.914087 9.331463 10.738672 9.001607 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107715 33 H 2.798853 1.093089 3.463272 4.147570 2.578108 34 H 2.761835 1.089980 2.830704 4.230452 3.120611 35 H 2.164542 4.181930 3.539028 1.090978 2.742199 36 H 2.170719 4.235409 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758319 3.870535 2.129939 3.639793 4.941121 40 H 5.146287 5.084519 3.426270 5.612966 6.464294 41 H 5.626457 5.709688 3.426319 5.387836 7.025085 42 H 5.084482 2.870895 3.915529 6.385461 5.613513 43 H 4.945540 5.449201 7.188813 5.796477 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979283 45 H 6.353315 6.867837 8.598598 6.913328 4.857717 46 H 4.563707 5.238401 6.214086 4.601196 3.711199 47 H 8.297506 8.728314 10.419846 8.653570 6.871321 48 H 7.042614 7.535625 8.578724 6.964271 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638465 6.812395 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738756 4.286962 6.822396 4.495994 4.968143 22 C 6.654566 7.289048 1.372883 8.007196 8.555289 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913195 7.792711 1.469597 9.263350 9.160904 25 C 4.872961 4.317710 7.249489 5.538846 5.043197 26 C 9.123300 9.148825 2.509597 10.488299 10.514153 27 C 8.115607 7.575799 2.480454 9.415115 8.945831 28 C 10.319259 10.143258 3.778283 11.676398 11.521164 29 C 9.436343 8.743971 3.759877 10.718599 10.103328 30 C 10.464991 9.967252 4.270428 11.786442 11.340182 31 C 11.810371 11.184779 5.698907 13.117177 12.547711 32 H 2.737015 3.852673 4.305994 3.966693 4.819045 33 H 4.135343 4.487779 3.623226 5.466240 5.743388 34 H 2.891724 4.125678 4.780404 4.168582 5.119715 35 H 4.551923 3.838212 4.086938 5.570419 4.988457 36 H 3.353738 2.998932 5.341284 4.134711 3.840106 37 H 4.532376 4.627627 4.294386 5.493420 5.571662 38 H 4.015975 2.897299 4.925027 5.070324 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668790 4.780924 7.095502 4.354104 5.341670 43 H 7.573030 8.328269 2.219346 8.915064 9.581337 44 H 5.759223 4.866041 7.954526 6.319970 5.496429 45 H 9.244678 9.539159 2.743430 10.612913 10.879278 46 H 7.354779 6.618020 2.667357 8.608602 7.975699 47 H 11.249570 11.172438 4.654134 12.615848 12.549384 48 H 9.777737 8.828073 4.627650 11.004658 10.153464 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037192 8.844632 0.000000 24 C 7.818892 2.537353 9.797082 0.000000 25 C 2.088739 7.657308 5.589385 7.946462 0.000000 26 C 8.862953 3.025482 11.097318 1.402697 9.064228 27 C 7.984722 3.773955 9.757050 1.402233 7.758689 28 C 9.902638 4.408293 12.201455 2.424119 9.891031 29 C 9.122085 4.955587 10.990920 2.424830 8.704995 30 C 10.024519 5.215435 12.158399 2.801036 9.731472 31 C 11.252025 6.620272 13.428517 4.229535 10.809458 32 H 4.930822 4.211480 4.838608 5.685552 6.023370 33 H 3.202864 3.816506 6.126076 4.650527 3.870171 34 H 2.644789 4.594469 5.109626 6.045826 4.134127 35 H 6.391989 4.863348 5.725932 4.887789 6.513147 36 H 6.129249 5.779496 4.314439 6.389362 6.559636 37 H 6.991318 4.636317 5.930452 5.351444 7.578924 38 H 3.677034 5.657193 5.118489 5.617440 3.140621 39 H 4.676559 7.271156 3.372597 7.414518 4.264836 40 H 5.005808 8.508710 2.162030 9.979221 6.286144 41 H 5.754872 9.427746 2.144408 9.833102 5.510594 42 H 1.081211 6.934987 5.133600 8.207335 3.148502 43 H 7.603477 1.080668 9.816031 2.946979 8.462056 44 H 3.134424 8.477092 6.176306 8.510979 1.081432 45 H 9.013446 2.728763 11.340494 2.164408 9.441398 46 H 7.380056 4.038003 8.852417 2.146097 7.047869 47 H 10.755488 5.068601 13.191471 3.407417 10.804136 48 H 9.450356 5.897568 11.144759 3.408387 8.807536 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725519 4.967013 6.828994 6.204709 7.040131 34 H 7.068898 6.511107 8.290279 7.818780 8.626476 35 H 6.226423 4.672816 7.165451 5.859210 7.012548 36 H 7.684407 6.353339 8.742042 7.592867 8.706703 37 H 6.512758 5.538030 7.608108 6.788518 7.732858 38 H 6.938073 5.278529 7.794414 6.355130 7.544679 39 H 8.800228 7.018370 9.686720 8.094073 9.376969 40 H 11.145381 10.239279 12.382391 11.570188 12.582165 41 H 11.211810 9.487217 12.145805 10.566713 11.856791 42 H 9.183096 8.533734 10.303107 9.726989 10.555385 43 H 2.918083 4.319908 4.253430 5.319745 5.296389 44 H 9.627898 8.173498 10.343179 8.998779 10.058180 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357911 3.258343 0.000000 34 H 9.988509 2.601623 1.779663 0.000000 35 H 8.253807 3.058795 4.256968 4.739253 0.000000 36 H 9.985141 2.498108 4.714015 4.523972 1.776346 37 H 9.041017 2.475313 4.855035 4.871368 1.774353 38 H 8.712703 4.031751 2.592358 3.460473 3.481580 39 H 10.525762 4.311679 4.524648 4.584619 3.532022 40 H 13.939638 4.492692 6.144238 4.648627 6.441867 41 H 13.001245 5.798419 6.596811 6.120344 5.549354 42 H 11.829119 4.890917 3.587058 2.544328 6.824863 43 H 6.630531 5.144576 4.654973 5.374496 5.920464 44 H 11.039518 6.955053 4.764170 5.186305 7.108647 45 H 4.580027 6.837092 5.912211 7.075689 6.696525 46 H 4.596278 5.570192 4.496260 6.015882 3.807025 47 H 2.674027 8.950327 7.709046 9.123500 8.187718 48 H 2.674470 8.045955 6.706705 8.351624 6.071846 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980848 4.814775 0.000000 39 H 3.154013 4.697137 2.411793 0.000000 40 H 4.939449 6.139849 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298834 42 H 6.393120 7.164716 4.507245 5.345634 4.643429 43 H 6.815852 5.598360 6.650632 8.331589 9.348626 44 H 7.243033 8.325244 3.664403 4.647504 7.102011 45 H 7.999397 6.733036 7.454288 9.302715 11.181027 46 H 5.516825 4.916972 4.383124 6.004445 9.485091 47 H 9.730299 8.526101 8.819266 10.742551 13.283892 48 H 7.835115 7.195708 6.452920 8.072278 11.914041 41 42 43 44 45 41 H 0.000000 42 H 6.217965 0.000000 43 H 10.472931 7.598094 0.000000 44 H 5.773456 4.165658 9.284020 0.000000 45 H 11.648913 9.211021 2.254675 10.087551 0.000000 46 H 8.470172 7.992539 4.791078 7.437689 4.296215 47 H 13.195930 11.108670 4.702317 11.263257 2.453245 48 H 10.512147 10.144121 6.341851 8.983211 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758346 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496500242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2831 2500. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000002998 -0.000002139 2 9 0.000000418 -0.000002125 -0.000000379 3 9 -0.000000281 0.000001385 0.000000456 4 8 -0.000000287 0.000001317 0.000000574 5 7 -0.000000001 -0.000000913 0.000002935 6 7 0.000000172 -0.000000231 -0.000001464 7 7 -0.000000106 0.000000334 0.000003568 8 7 0.000000033 -0.000000996 0.000005171 9 7 -0.000000423 0.000002175 -0.000000795 10 6 0.000000046 0.000000058 0.000000233 11 6 0.000000094 -0.000000339 -0.000001455 12 6 0.000000223 -0.000001184 0.000001335 13 6 -0.000000122 0.000000437 0.000000114 14 6 -0.000000114 0.000000955 -0.000002631 15 6 0.000000218 -0.000000989 -0.000001429 16 6 0.000000045 -0.000000725 0.000000077 17 6 -0.000000365 0.000001883 0.000000647 18 6 0.000000134 -0.000001209 -0.000001667 19 6 0.000000163 -0.000000387 0.000000100 20 6 -0.000000523 0.000002214 0.000000705 21 6 0.000000287 -0.000001689 0.000003857 22 6 0.000000637 -0.000002593 -0.000001847 23 6 -0.000000213 0.000001115 0.000000285 24 6 0.000000208 -0.000000450 -0.000001423 25 6 -0.000000231 0.000000287 0.000005060 26 6 0.000000363 -0.000001300 -0.000001728 27 6 -0.000000189 0.000001112 -0.000001067 28 6 0.000000148 -0.000000643 -0.000001550 29 6 -0.000000293 0.000001764 -0.000000779 30 6 -0.000000150 0.000000925 -0.000001161 31 6 -0.000000345 0.000001576 -0.000000882 32 1 0.000000329 -0.000001231 -0.000001853 33 1 0.000000232 -0.000001371 0.000001377 34 1 0.000000424 -0.000002320 0.000000966 35 1 -0.000000316 0.000001922 -0.000002266 36 1 -0.000000214 0.000001492 -0.000002544 37 1 -0.000000042 0.000000674 -0.000003781 38 1 -0.000000348 0.000001489 0.000001757 39 1 -0.000000555 0.000002763 0.000000841 40 1 0.000000244 -0.000001296 -0.000000202 41 1 -0.000000703 0.000003374 0.000000934 42 1 0.000000449 -0.000002733 0.000003464 43 1 0.000000787 -0.000003585 -0.000002134 44 1 -0.000000387 0.000001152 0.000005841 45 1 0.000000545 -0.000002486 -0.000002108 46 1 -0.000000315 0.000001726 -0.000000756 47 1 0.000000310 -0.000001286 -0.000001799 48 1 -0.000000581 0.000002950 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000027 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= -1.09D-11 DEPred=-1.09D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.59124367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 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0.00381 D104 -3.13139 0.00000 0.00000 0.00001 0.00001 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000055 0.000004 NO Predicted change in Energy=-1.641079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702359 2.570468 2 9 0 -3.564995 -1.114159 1.737634 3 9 0 -6.999103 -1.095556 -1.435129 4 8 0 -0.862145 0.280392 -1.255508 5 7 0 -2.126934 2.034445 0.725060 6 7 0 1.548476 -1.023545 0.234886 7 7 0 -1.823579 2.734425 -0.388061 8 7 0 -3.505478 3.733566 0.729303 9 7 0 8.645240 0.941915 -1.674411 10 6 0 -1.552603 -0.212126 -0.136560 11 6 0 -0.885708 -1.564387 0.263645 12 6 0 -1.427502 0.802197 1.023160 13 6 0 -3.028602 -0.454415 -0.474303 14 6 0 -0.803198 -2.516062 -0.930982 15 6 0 0.477798 -1.384757 0.873811 16 6 0 -3.962325 -0.889765 0.466357 17 6 0 -3.505772 -0.248708 -1.770252 18 6 0 2.649112 -0.969169 1.059426 19 6 0 -5.297606 -1.112372 0.175637 20 6 0 -4.837418 -0.458859 -2.113363 21 6 0 -3.131491 2.640552 1.374621 22 6 0 2.401409 -1.305556 2.367208 23 6 0 -5.712472 -0.887611 -1.128184 24 6 0 3.944248 -0.567406 0.492924 25 6 0 -2.680118 3.741448 -0.342097 26 6 0 5.121814 -0.587545 1.254824 27 6 0 4.012579 -0.150998 -0.844309 28 6 0 6.331139 -0.200213 0.703332 29 6 0 5.217084 0.237982 -1.407348 30 6 0 6.385639 0.216290 -0.634563 31 6 0 7.631326 0.616247 -1.208069 32 1 0 -1.529129 -2.009811 1.028758 33 1 0 -0.369358 1.031717 1.173146 34 1 0 -1.842800 0.403446 1.948676 35 1 0 -0.146166 -2.103369 -1.697941 36 1 0 -1.793766 -2.677195 -1.363964 37 1 0 -0.405036 -3.482887 -0.612470 38 1 0 -1.058663 1.234908 -1.317617 39 1 0 -2.798060 0.078622 -2.523537 40 1 0 -5.985818 -1.448904 0.941745 41 1 0 -5.195630 -0.296170 -3.123569 42 1 0 -3.545580 2.261322 2.298596 43 1 0 3.084233 -1.338192 3.204185 44 1 0 -2.700275 4.504335 -1.108317 45 1 0 5.100824 -0.914102 2.289251 46 1 0 3.102704 -0.136385 -1.433669 47 1 0 7.236268 -0.220374 1.300798 48 1 0 5.259425 0.559963 -2.442454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600775 4.267208 6.291880 0.000000 5 N 5.063963 3.606526 6.180725 2.932413 0.000000 6 N 2.560063 5.330482 8.709492 3.119714 4.806268 7 N 5.921083 4.728922 6.523125 2.774724 1.349457 8 N 7.144572 4.951839 6.341183 4.780282 2.188015 9 N 9.346241 12.843650 15.778277 9.539574 11.090123 10 C 3.853435 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661525 2.958339 6.378667 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906183 14 C 3.915797 4.088320 6.376617 2.815838 5.020146 15 C 1.747397 4.142896 7.830639 3.016980 4.300895 16 C 5.223973 1.350692 3.588875 3.734327 3.462166 17 C 6.250056 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252688 9.966285 4.387397 5.651913 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945910 3.797046 6.067259 4.199746 1.341055 22 C 1.710911 6.002580 10.142559 5.127386 5.861583 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631315 11.124444 5.184321 6.609294 25 C 7.062654 5.355858 6.576090 4.014755 2.087749 26 C 4.699993 8.716139 12.426205 6.546972 7.726567 27 C 4.971359 8.063110 11.067900 4.911020 6.703186 28 C 6.074219 9.991924 13.530337 7.470701 8.748324 29 C 6.288585 9.425716 12.288789 6.081273 7.855511 30 C 6.761531 10.315645 13.472683 7.274617 8.810117 31 C 8.186045 11.705941 14.731982 8.500241 10.048478 32 H 2.768399 2.334405 6.068543 3.302691 4.099465 33 H 3.267990 3.890440 7.435181 2.589534 2.072515 34 H 3.397294 2.305129 6.347016 3.353151 2.058671 35 H 4.379787 4.946727 6.931631 2.527981 5.188052 36 H 4.785270 3.898749 5.440789 3.102741 5.164744 37 H 3.825516 4.595563 7.061008 3.845089 5.932527 38 H 5.197556 4.597214 6.382297 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323010 3.850849 40 H 6.934185 2.570191 2.607898 5.836987 5.203043 41 H 8.351363 5.192241 2.596606 4.754068 5.446155 42 H 5.850924 3.421831 6.093945 4.874071 2.130738 43 H 2.446363 6.812722 11.102062 6.171108 6.684086 44 H 7.997386 6.357252 7.067214 4.608913 3.128953 45 H 4.430974 8.685662 12.661445 7.039115 7.961226 46 H 4.901270 7.447913 10.147242 3.990673 6.059846 47 H 6.773856 10.846980 14.522295 8.507042 9.648070 48 H 7.112381 9.906877 12.410760 6.241845 8.171019 6 7 8 9 10 6 N 0.000000 7 N 5.087352 0.000000 8 N 6.958232 2.252903 0.000000 9 N 7.607399 10.698783 12.696894 0.000000 10 C 3.226928 2.969653 4.486861 10.377515 0.000000 11 C 2.493709 4.447933 5.928604 10.043733 1.559976 12 C 3.579267 2.425268 3.605171 10.428641 1.545785 13 C 4.666529 3.410017 4.383522 11.818147 1.533410 14 C 3.019474 5.376202 7.008331 10.088770 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294068 4.653282 12.918539 2.574774 17 C 5.492392 3.693143 4.701732 12.209581 2.546597 18 C 1.376308 5.984713 7.752656 6.861462 4.433724 19 C 6.846914 5.213872 5.196285 14.214279 3.864318 20 C 6.827355 4.717728 5.237484 13.562335 3.841697 21 C 6.051999 2.196928 1.323246 12.283052 3.593651 22 C 2.313833 6.462467 7.935162 7.769894 4.806106 23 C 7.389032 5.365670 5.447601 14.484110 4.329446 24 C 2.452421 6.704181 8.605385 5.392098 5.544172 25 C 6.396802 1.322826 1.352472 11.742069 4.116344 26 C 3.741539 7.872296 9.663247 4.830548 6.828231 27 C 2.828040 6.526451 8.607396 4.831674 5.610339 28 C 4.875570 8.735140 10.594070 3.509015 7.928364 29 C 4.212728 7.539371 9.636778 3.509857 6.902621 30 C 5.068657 8.590287 10.586102 2.591064 7.965378 31 C 6.463134 9.723904 11.726018 1.162565 9.283258 32 H 3.327853 4.960025 6.081283 10.933326 2.142472 33 H 2.963532 2.729714 4.163200 9.454080 2.159293 34 H 4.058833 3.300632 3.916767 11.109262 2.193479 35 H 2.788127 5.285239 7.158652 9.303931 2.827151 36 H 4.057273 5.498991 6.957699 11.052927 2.764281 37 H 3.253088 6.381033 7.968079 10.129861 3.498754 38 H 3.782598 1.922946 4.052170 9.714879 1.932041 39 H 5.264602 3.544454 4.943685 11.507189 2.708017 40 H 7.579325 6.049203 5.749366 15.054174 4.727130 41 H 7.569098 5.295114 5.825805 13.971492 4.711786 42 H 6.403019 3.226026 2.152159 12.889598 4.002485 43 H 3.357720 7.319635 8.675947 7.741085 5.824847 44 H 7.100249 2.102367 2.149253 11.905125 4.950401 45 H 4.105067 8.272068 9.904680 5.631901 7.116560 46 H 2.446784 5.796819 7.957577 5.651584 4.833230 47 H 5.842280 9.678012 11.460600 3.491130 8.905635 48 H 4.842189 7.688808 9.846590 3.492781 7.233050 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067795 0.000000 15 C 1.504566 2.904348 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818047 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914317 18 C 3.671853 4.444979 5.903705 4.274698 2.218506 19 C 4.435866 4.400179 2.450246 4.836802 5.823825 20 C 4.742191 4.801621 2.440974 4.680282 6.167011 21 C 4.894827 2.531137 3.606651 6.109617 5.429631 22 C 3.911152 4.572707 6.187378 4.755301 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937105 5.568901 7.040520 5.325693 3.581817 25 C 5.633713 3.474503 4.212385 6.559424 6.142381 26 C 6.166602 6.699149 8.332880 6.603233 4.727325 27 C 5.217130 5.830137 7.057422 5.365888 4.119318 28 C 7.357796 7.829663 9.436959 7.676776 5.974429 29 C 6.579120 7.097622 8.327144 6.637430 5.504344 30 C 7.539899 8.008527 9.439463 7.696297 6.304057 31 C 8.914088 9.331416 10.738659 9.001629 7.714350 32 H 1.094437 2.813850 2.631894 2.150313 2.107714 33 H 2.798851 1.093089 3.463272 4.147566 2.578104 34 H 2.761834 1.089980 2.830703 4.230452 3.120605 35 H 2.164542 4.181929 3.539036 1.090978 2.742197 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718562 38 H 3.219683 2.408842 2.728673 3.779487 3.745092 39 H 3.758317 3.870535 2.129938 3.639792 4.941123 40 H 5.146289 5.084519 3.426270 5.612975 6.464292 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084487 2.870896 3.915542 6.385470 5.613509 43 H 4.945540 5.449210 7.188816 5.796473 3.496614 44 H 6.481074 4.457462 5.009888 7.274360 6.979282 45 H 6.353308 6.867876 8.598611 6.913295 4.857711 46 H 4.563714 5.238292 6.214051 4.601263 3.711203 47 H 8.297503 8.728325 10.419852 8.653557 6.871319 48 H 7.042620 7.535526 8.578693 6.964329 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638459 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738766 4.286973 6.822376 4.496005 4.968156 22 C 6.654565 7.289053 1.372883 8.007193 8.555293 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913186 7.792710 1.469597 9.263343 9.160904 25 C 4.872965 4.317717 7.249475 5.538850 5.043204 26 C 9.123300 9.148832 2.509596 10.488299 10.514159 27 C 8.115585 7.575785 2.480455 9.415098 8.945822 28 C 10.319256 10.143263 3.778282 11.676395 11.521169 29 C 9.436320 8.743957 3.759877 10.718583 10.103319 30 C 10.464977 9.967247 4.270427 11.786432 11.340180 31 C 11.810356 11.184773 5.698906 13.117166 12.547708 32 H 2.737013 3.852669 4.305993 3.966690 4.819040 33 H 4.135343 4.487781 3.623209 5.466239 5.743389 34 H 2.891722 4.125677 4.780388 4.168580 5.119714 35 H 4.551933 3.838222 4.086938 5.570431 4.988470 36 H 3.353749 2.998930 5.341287 4.134723 3.840108 37 H 4.532378 4.627627 4.294396 5.493423 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603573 3.866747 2.148514 40 H 2.152477 3.866009 8.649047 1.083426 3.410674 41 H 3.842000 2.165488 8.915736 3.400197 1.084112 42 H 3.668805 4.780938 7.095480 4.354120 5.341687 43 H 7.573029 8.328274 2.219346 8.915061 9.581341 44 H 5.759226 4.866046 7.954514 6.319973 5.496435 45 H 9.244686 9.539173 2.743427 10.612918 10.879289 46 H 7.354748 6.617995 2.667358 8.608578 7.975682 47 H 11.249572 11.172447 4.654133 12.615849 12.549393 48 H 9.777708 8.828051 4.627650 11.004636 10.153450 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037205 8.844632 0.000000 24 C 7.818853 2.537353 9.797079 0.000000 25 C 2.088739 7.657318 5.589391 7.946428 0.000000 26 C 8.862957 3.025483 11.097321 1.402697 9.064243 27 C 7.984619 3.773953 9.757039 1.402233 7.758579 28 C 9.902623 4.408293 12.201456 2.424119 9.891025 29 C 9.121974 4.955584 10.990910 2.424829 8.704875 30 C 10.024451 5.215433 12.158394 2.801035 9.731404 31 C 11.251948 6.620269 13.428511 4.229534 10.809379 32 H 4.930828 4.211479 4.838604 5.685552 6.023372 33 H 3.202861 3.816514 6.126076 4.650494 3.870171 34 H 2.644789 4.594471 5.109625 6.045799 4.134127 35 H 6.391995 4.863341 5.725946 4.887796 6.513150 36 H 6.129257 5.779493 4.314448 6.389370 6.559635 37 H 6.991323 4.636312 5.930455 5.351466 7.578926 38 H 3.677037 5.657207 5.118488 5.617429 3.140621 39 H 4.676569 7.271163 3.372597 7.414519 4.264843 40 H 5.005818 8.508706 2.162030 9.979213 6.286148 41 H 5.754886 9.427751 2.144408 9.833105 5.510602 42 H 1.081211 6.934985 5.133617 8.207295 3.148501 43 H 7.603482 1.080668 9.816031 2.946977 8.462069 44 H 3.134424 8.477104 6.176310 8.510947 1.081432 45 H 9.013497 2.728765 11.340500 2.164408 9.441463 46 H 7.379909 4.038000 8.852400 2.146097 7.047705 47 H 10.755500 5.068601 13.191476 3.407417 10.804160 48 H 9.450206 5.897565 11.144743 3.408387 8.807366 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137923 8.072445 7.516554 8.388428 33 H 5.725526 4.966922 6.828985 6.204620 7.040079 34 H 7.068900 6.511040 8.290269 7.818711 8.626434 35 H 6.226408 4.672858 7.165444 5.859251 7.012565 36 H 7.684396 6.353374 8.742038 7.592902 8.706719 37 H 6.512746 5.538101 7.608110 6.788588 7.732895 38 H 6.938089 5.278470 7.794420 6.355070 7.544652 39 H 8.800238 7.018357 9.686728 8.094060 9.376966 40 H 11.145378 10.239263 12.382387 11.570171 12.582153 41 H 11.211818 9.487213 12.145813 10.566709 11.856793 42 H 9.183095 8.533635 10.303087 9.726882 10.555316 43 H 2.918085 4.319903 4.253429 5.319739 5.296384 44 H 9.627915 8.173386 10.343176 8.998654 10.058111 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357855 3.258345 0.000000 34 H 9.988462 2.601625 1.779663 0.000000 35 H 8.253827 3.058795 4.256962 4.739252 0.000000 36 H 9.985160 2.498110 4.714011 4.523974 1.776346 37 H 9.041059 2.475311 4.855033 4.871367 1.774353 38 H 8.712671 4.031751 2.592360 3.460473 3.481579 39 H 10.525758 4.311674 4.524649 4.584618 3.532030 40 H 13.939626 4.492690 6.144238 4.648625 6.441880 41 H 13.001247 5.798414 6.596813 6.120343 5.549367 42 H 11.829041 4.890925 3.587054 2.544329 6.824871 43 H 6.630526 5.144576 4.654984 5.374500 5.920457 44 H 11.039436 6.955054 4.764171 5.186305 7.108649 45 H 4.580028 6.837083 5.912258 7.075722 6.696489 46 H 4.596277 5.570202 4.496127 6.015786 3.807101 47 H 2.674027 8.950323 7.709058 9.123507 8.187701 48 H 2.674469 8.045963 6.706588 8.351534 6.071907 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980839 4.814774 0.000000 39 H 3.154004 4.697135 2.411792 0.000000 40 H 4.939463 6.139854 6.048506 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499770 4.298833 42 H 6.393134 7.164724 4.507248 5.345646 4.643445 43 H 6.815848 5.598354 6.650648 8.331598 9.348621 44 H 7.243030 8.325244 3.664403 4.647510 7.102014 45 H 7.999366 6.732989 7.454329 9.302731 11.181030 46 H 5.516883 4.917080 4.383022 6.004419 9.485069 47 H 9.730285 8.526085 8.819287 10.742564 13.283892 48 H 7.835167 7.195804 6.452832 8.072257 11.914019 41 42 43 44 45 41 H 0.000000 42 H 6.217982 0.000000 43 H 10.472936 7.598093 0.000000 44 H 5.773464 4.165658 9.284036 0.000000 45 H 11.648924 9.211065 2.254684 10.087620 0.000000 46 H 8.470161 7.992402 4.791072 7.437519 4.296215 47 H 13.195941 11.108676 4.702319 11.263286 2.453247 48 H 10.512138 10.143979 6.341845 8.983029 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758339 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502196326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2295 1043. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000766 -0.000002854 -0.000001846 2 9 0.000000457 -0.000002134 -0.000000293 3 9 -0.000000327 0.000001391 0.000000402 4 8 -0.000000282 0.000001422 0.000000680 5 7 -0.000000080 -0.000000967 0.000003295 6 7 0.000000027 -0.000000236 -0.000001494 7 7 -0.000000012 0.000000409 0.000003453 8 7 0.000000149 -0.000001273 0.000005354 9 7 -0.000000360 0.000002159 -0.000000803 10 6 -0.000000205 0.000000075 0.000000172 11 6 0.000000034 -0.000000362 -0.000001613 12 6 0.000000267 -0.000001444 0.000001317 13 6 -0.000000108 0.000000385 0.000000496 14 6 -0.000000148 0.000001096 -0.000002559 15 6 0.000000254 -0.000001037 -0.000001720 16 6 0.000000242 -0.000000579 -0.000000369 17 6 -0.000000290 0.000001884 0.000000736 18 6 0.000000383 -0.000001108 -0.000001494 19 6 0.000000049 -0.000000407 -0.000000001 20 6 -0.000000401 0.000002273 0.000000574 21 6 0.000000102 -0.000001512 0.000003686 22 6 0.000000467 -0.000002733 -0.000001953 23 6 -0.000000281 0.000000999 0.000000619 24 6 0.000000118 -0.000000457 -0.000001456 25 6 -0.000000313 0.000000480 0.000004885 26 6 0.000000305 -0.000001264 -0.000001717 27 6 -0.000000169 0.000001031 -0.000000964 28 6 0.000000211 -0.000000523 -0.000001771 29 6 -0.000000145 0.000001739 -0.000000785 30 6 -0.000000043 0.000000921 -0.000001095 31 6 -0.000000557 0.000001541 -0.000000835 32 1 0.000000296 -0.000001271 -0.000001835 33 1 0.000000269 -0.000001355 0.000001352 34 1 0.000000455 -0.000002266 0.000000965 35 1 -0.000000325 0.000001889 -0.000002261 36 1 -0.000000200 0.000001462 -0.000002547 37 1 -0.000000000 0.000000645 -0.000003793 38 1 -0.000000330 0.000001427 0.000001744 39 1 -0.000000607 0.000002783 0.000000785 40 1 0.000000284 -0.000001290 -0.000000208 41 1 -0.000000713 0.000003386 0.000000913 42 1 0.000000536 -0.000002765 0.000003367 43 1 0.000000746 -0.000003585 -0.000002151 44 1 -0.000000383 0.000001155 0.000005857 45 1 0.000000545 -0.000002448 -0.000002094 46 1 -0.000000356 0.000001687 -0.000000778 47 1 0.000000259 -0.000001259 -0.000001792 48 1 -0.000000585 0.000002893 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005857 RMS 0.000001599 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 0.000000067 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= 1.96D-11 DEPred=-1.64D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-8.07585052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30578 0.69422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003757 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 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55011 0.00000 -0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 -0.00000 2.59437 R33 2.77714 0.00000 -0.00000 0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 0.00000 2.61619 R44 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 -0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 -0.00000 0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 -0.00000 0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 0.00000 1.94567 A26 1.90619 0.00000 -0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.02983 -0.00000 -0.00000 0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 -0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 -0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 -0.00000 0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 -0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 -0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 -0.00000 0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11072 0.00000 -0.00000 0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 -0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12170 0.00000 -0.00000 0.00000 -0.00000 2.12170 A53 2.09471 0.00000 -0.00000 0.00000 -0.00000 2.09471 A54 1.92711 0.00000 -0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 -0.00000 0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 -0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 -0.00000 0.00000 1.92217 A58 2.10715 -0.00000 -0.00000 0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 -0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 -0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 -0.00000 0.00000 2.12532 A64 2.08489 -0.00000 -0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 -0.00000 0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 -0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 -0.00000 0.00000 2.12290 A68 2.15798 0.00000 -0.00000 0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 0.00000 2.10128 A71 2.07249 0.00000 -0.00000 0.00000 -0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 0.00000 2.10987 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0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 -0.00001 -0.00000 -0.00001 0.01068 D103 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D104 -3.13138 -0.00000 -0.00001 -0.00000 -0.00001 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.293702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702336 2.570468 2 9 0 -3.564997 -1.114176 1.737624 3 9 0 -6.999096 -1.095562 -1.435150 4 8 0 -0.862145 0.280415 -1.255495 5 7 0 -2.126951 2.034444 0.725083 6 7 0 1.548480 -1.023540 0.234882 7 7 0 -1.823595 2.734436 -0.388030 8 7 0 -3.505509 3.733552 0.729333 9 7 0 8.645257 0.941863 -1.674429 10 6 0 -1.552605 -0.212116 -0.136554 11 6 0 -0.885704 -1.564378 0.263640 12 6 0 -1.427512 0.802197 1.023174 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803190 -2.516043 -0.930994 15 6 0 0.477801 -1.384746 0.873808 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505768 -0.248693 -1.770254 18 6 0 2.649116 -0.969159 1.059424 19 6 0 -5.297604 -1.112384 0.175621 20 6 0 -4.837412 -0.458847 -2.113371 21 6 0 -3.131517 2.640536 1.374643 22 6 0 2.401409 -1.305537 2.367208 23 6 0 -5.712467 -0.887613 -1.128199 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680143 3.741452 -0.342062 26 6 0 5.121810 -0.587490 1.254837 27 6 0 4.012598 -0.151063 -0.844333 28 6 0 6.331137 -0.200172 0.703341 29 6 0 5.217106 0.237903 -1.407376 30 6 0 6.385650 0.216264 -0.634574 31 6 0 7.631340 0.616206 -1.208084 32 1 0 -1.529124 -2.009810 1.028749 33 1 0 -0.369370 1.031723 1.173165 34 1 0 -1.842810 0.403436 1.948687 35 1 0 -0.146161 -2.103341 -1.697951 36 1 0 -1.793758 -2.677180 -1.363976 37 1 0 -0.405022 -3.482868 -0.612490 38 1 0 -1.058667 1.234931 -1.317597 39 1 0 -2.798055 0.078648 -2.523533 40 1 0 -5.985817 -1.448927 0.941725 41 1 0 -5.195621 -0.296150 -3.123576 42 1 0 -3.545610 2.261293 2.298612 43 1 0 3.084231 -1.338172 3.204186 44 1 0 -2.700301 4.504346 -1.108274 45 1 0 5.100811 -0.913991 2.289282 46 1 0 3.102730 -0.136491 -1.433705 47 1 0 7.236259 -0.220290 1.300821 48 1 0 5.259456 0.559832 -2.442497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063946 3.606525 6.180723 2.932413 0.000000 6 N 2.560063 5.330488 8.709492 3.119718 4.806284 7 N 5.921065 4.728922 6.523125 2.774726 1.349457 8 N 7.144555 4.951834 6.341174 4.780280 2.188015 9 N 9.346242 12.843664 15.778281 9.539586 11.090169 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966287 4.387396 5.651923 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133425 4.649722 21 C 5.945894 3.797042 6.067251 4.199744 1.341055 22 C 1.710911 6.002583 10.142559 5.127378 5.861578 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124446 5.184325 6.609315 25 C 7.062636 5.355856 6.576086 4.014755 2.087750 26 C 4.699993 8.716141 12.426203 6.546964 7.726559 27 C 4.971360 8.063128 11.067906 4.911043 6.703251 28 C 6.074220 9.991928 13.530336 7.470697 8.748328 29 C 6.288586 9.425735 12.288795 6.081296 7.855578 30 C 6.761532 10.315657 13.472685 7.274627 8.810155 31 C 8.186046 11.705955 14.731984 8.500252 10.048521 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267971 3.890441 7.435181 2.589533 2.072515 34 H 3.397279 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946723 6.931623 2.527982 5.188052 36 H 4.785276 3.898742 5.440783 3.102747 5.164744 37 H 3.825530 4.595561 7.061007 3.845090 5.932527 38 H 5.197541 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850909 3.421824 6.093933 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171099 6.684079 44 H 7.997368 6.357251 7.067210 4.608914 3.128953 45 H 4.430974 8.685657 12.661442 7.039097 7.961189 46 H 4.901272 7.447939 10.147251 3.990715 6.059942 47 H 6.773856 10.846980 14.522292 8.507032 9.648057 48 H 7.112382 9.906902 12.410769 6.241879 8.171111 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958249 2.252903 0.000000 9 N 7.607399 10.698832 12.696957 0.000000 10 C 3.226934 2.969654 4.486858 10.377529 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579281 2.425268 3.605171 10.428674 1.545785 13 C 4.666533 3.410018 4.383516 11.818157 1.533410 14 C 3.019468 5.376204 7.008328 10.088754 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653276 12.918550 2.574774 17 C 5.492393 3.693143 4.701724 12.209587 2.546597 18 C 1.376308 5.984721 7.752668 6.861463 4.433727 19 C 6.846917 5.213873 5.196277 14.214288 3.864318 20 C 6.827356 4.717728 5.237475 13.562338 3.841697 21 C 6.052015 2.196928 1.323246 12.283108 3.593648 22 C 2.313833 6.462459 7.935159 7.769895 4.806102 23 C 7.389034 5.365670 5.447592 14.484115 4.329446 24 C 2.452421 6.704201 8.605411 5.392099 5.544179 25 C 6.396818 1.322826 1.352472 11.742129 4.116343 26 C 3.741541 7.872284 9.663240 4.830548 6.828227 27 C 2.828037 6.526520 8.607474 4.831674 5.610362 28 C 4.875571 8.735140 10.594078 3.509015 7.928364 29 C 4.212726 7.539444 9.636862 3.509857 6.902643 30 C 5.068657 8.590325 10.586152 2.591064 7.965390 31 C 6.463134 9.723949 11.726075 1.162565 9.283272 32 H 3.327852 4.960026 6.081280 10.933324 2.142472 33 H 2.963550 2.729713 4.163201 9.454119 2.159293 34 H 4.058847 3.300632 3.916767 11.109294 2.193480 35 H 2.788122 5.285241 7.158649 9.303916 2.827150 36 H 4.057269 5.498995 6.957695 11.052913 2.764282 37 H 3.253076 6.381035 7.968076 10.129832 3.498754 38 H 3.782605 1.922947 4.052169 9.714904 1.932041 39 H 5.264603 3.544454 4.943678 11.507194 2.708017 40 H 7.579328 6.049204 5.749358 15.054184 4.727129 41 H 7.569098 5.295113 5.825795 13.971493 4.711786 42 H 6.403036 3.226026 2.152159 12.889654 4.002481 43 H 3.357720 7.319625 8.675942 7.741088 5.824843 44 H 7.100264 2.102367 2.149253 11.905188 4.950400 45 H 4.105071 8.272026 9.904638 5.631900 7.116548 46 H 2.446780 5.796925 7.957688 5.651584 4.833266 47 H 5.842282 9.677994 11.460587 3.491130 8.905630 48 H 4.842187 7.688911 9.846707 3.492782 7.233081 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568918 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559424 6.142382 26 C 6.166604 6.699143 8.332877 6.603241 4.727327 27 C 5.217128 5.830187 7.057437 5.365860 4.119316 28 C 7.357798 7.829667 9.436959 7.676779 5.974430 29 C 6.579118 7.097672 8.327160 6.637403 5.504343 30 C 7.539898 8.008555 9.439471 7.696284 6.304057 31 C 8.914087 9.331447 10.738668 9.001614 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915534 6.385464 5.613511 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353313 6.867848 8.598602 6.913319 4.857715 46 H 4.563710 5.238367 6.214076 4.601217 3.711200 47 H 8.297505 8.728316 10.419848 8.653567 6.871321 48 H 7.042616 7.535593 8.578716 6.964290 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286966 6.822388 4.495997 4.968147 22 C 6.654565 7.289050 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792711 1.469597 9.263347 9.160905 25 C 4.872962 4.317713 7.249484 5.538847 5.043199 26 C 9.123300 9.148828 2.509596 10.488298 10.514156 27 C 8.115600 7.575796 2.480455 9.415110 8.945829 28 C 10.319258 10.143260 3.778283 11.676397 11.521166 29 C 9.436336 8.743968 3.759877 10.718595 10.103327 30 C 10.464986 9.967252 4.270427 11.786439 11.340182 31 C 11.810366 11.184778 5.698906 13.117174 12.547711 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353743 2.998931 5.341285 4.134716 3.840107 37 H 4.532377 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668795 4.780929 7.095494 4.354110 5.341676 43 H 7.573029 8.328271 2.219346 8.915063 9.581338 44 H 5.759224 4.866043 7.954523 6.319971 5.496431 45 H 9.244680 9.539164 2.743429 10.612914 10.879282 46 H 7.354770 6.618013 2.667357 8.608595 7.975695 47 H 11.249570 11.172441 4.654134 12.615848 12.549388 48 H 9.777729 8.828067 4.627650 11.004652 10.153461 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818878 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589387 7.946451 0.000000 26 C 8.862952 3.025482 11.097319 1.402697 9.064232 27 C 7.984689 3.773954 9.757047 1.402233 7.758655 28 C 9.902631 4.408293 12.201455 2.424119 9.891028 29 C 9.122049 4.955586 10.990918 2.424830 8.704958 30 C 10.024496 5.215434 12.158398 2.801036 9.731450 31 C 11.251999 6.620271 13.428516 4.229534 10.809433 32 H 4.930824 4.211479 4.838606 5.685552 6.023370 33 H 3.202863 3.816509 6.126076 4.650515 3.870171 34 H 2.644789 4.594469 5.109626 6.045816 4.134127 35 H 6.391991 4.863345 5.725938 4.887792 6.513149 36 H 6.129252 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636316 5.930453 5.351452 7.578925 38 H 3.677036 5.657198 5.118488 5.617437 3.140621 39 H 4.676563 7.271158 3.372597 7.414520 4.264839 40 H 5.005811 8.508708 2.162030 9.979218 6.286145 41 H 5.754878 9.427748 2.144408 9.833104 5.510597 42 H 1.081211 6.934985 5.133606 8.207321 3.148501 43 H 7.603478 1.080668 9.816030 2.946978 8.462061 44 H 3.134424 8.477097 6.176307 8.510969 1.081432 45 H 9.013459 2.728763 11.340496 2.164408 9.441417 46 H 7.380010 4.038002 8.852413 2.146097 7.047819 47 H 10.755490 5.068601 13.191473 3.407417 10.804142 48 H 9.450308 5.897567 11.144755 3.408387 8.807484 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725520 4.966983 6.828989 6.204680 7.040113 34 H 7.068896 6.511085 8.290274 7.818757 8.626461 35 H 6.226418 4.672829 7.165449 5.859223 7.012553 36 H 7.684404 6.353350 8.742042 7.592878 8.706708 37 H 6.512756 5.538053 7.608110 6.788541 7.732871 38 H 6.938078 5.278512 7.794416 6.355112 7.544671 39 H 8.800232 7.018367 9.686724 8.094070 9.376969 40 H 11.145379 10.239274 12.382389 11.570183 12.582161 41 H 11.211813 9.487218 12.145809 10.566714 11.856793 42 H 9.183093 8.533702 10.303098 9.726954 10.555361 43 H 2.918084 4.319906 4.253430 5.319743 5.296387 44 H 9.627903 8.173464 10.343177 8.998740 10.058158 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357892 3.258344 0.000000 34 H 9.988493 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256966 4.739253 0.000000 36 H 9.985147 2.498109 4.714013 4.523973 1.776346 37 H 9.041031 2.475312 4.855035 4.871367 1.774353 38 H 8.712694 4.031751 2.592358 3.460473 3.481580 39 H 10.525762 4.311677 4.524648 4.584619 3.532025 40 H 13.939634 4.492691 6.144238 4.648626 6.441872 41 H 13.001247 5.798417 6.596812 6.120344 5.549359 42 H 11.829092 4.890919 3.587056 2.544328 6.824866 43 H 6.630529 5.144576 4.654977 5.374497 5.920462 44 H 11.039492 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837089 5.912224 7.075697 6.696514 46 H 4.596277 5.570195 4.496218 6.015851 3.807049 47 H 2.674027 8.950326 7.709048 9.123500 8.187713 48 H 2.674470 8.045958 6.706667 8.351595 6.071865 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154009 4.697136 2.411792 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345639 4.643434 43 H 6.815850 5.598358 6.650638 8.331593 9.348624 44 H 7.243032 8.325245 3.664404 4.647506 7.102012 45 H 7.999388 6.733023 7.454301 9.302720 11.181027 46 H 5.516843 4.917006 4.383093 6.004438 9.485085 47 H 9.730296 8.526098 8.819273 10.742556 13.283892 48 H 7.835131 7.195739 6.452894 8.072273 11.914035 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773459 4.165658 9.284026 0.000000 45 H 11.648917 9.211031 2.254678 10.087572 0.000000 46 H 8.470171 7.992495 4.791076 7.437637 4.296215 47 H 13.195934 11.108669 4.702318 11.263265 2.453246 48 H 10.512146 10.144076 6.341849 8.983155 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498139514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2150 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3077 372. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000002948 -0.000002059 2 9 0.000000436 -0.000002120 -0.000000377 3 9 -0.000000253 0.000001395 0.000000457 4 8 -0.000000298 0.000001400 0.000000602 5 7 0.000000286 -0.000000949 0.000002679 6 7 0.000000051 -0.000000251 -0.000001368 7 7 -0.000000317 0.000000371 0.000003768 8 7 -0.000000002 -0.000000772 0.000005037 9 7 -0.000000367 0.000002189 -0.000000808 10 6 0.000000058 0.000000117 0.000000220 11 6 0.000000184 -0.000000359 -0.000001438 12 6 0.000000175 -0.000001168 0.000001366 13 6 -0.000000038 0.000000434 0.000000243 14 6 -0.000000117 0.000001009 -0.000002588 15 6 0.000000245 -0.000001003 -0.000001604 16 6 0.000000112 -0.000000731 0.000000142 17 6 -0.000000496 0.000001889 0.000000484 18 6 0.000000298 -0.000001151 -0.000001635 19 6 0.000000032 -0.000000396 0.000000007 20 6 -0.000000464 0.000002221 0.000000723 21 6 0.000000257 -0.000001763 0.000003870 22 6 0.000000607 -0.000002635 -0.000001965 23 6 -0.000000210 0.000001105 0.000000292 24 6 0.000000096 -0.000000464 -0.000001459 25 6 -0.000000116 0.000000156 0.000005010 26 6 0.000000328 -0.000001301 -0.000001734 27 6 -0.000000171 0.000001086 -0.000000993 28 6 0.000000188 -0.000000615 -0.000001617 29 6 -0.000000310 0.000001760 -0.000000782 30 6 -0.000000115 0.000000922 -0.000001119 31 6 -0.000000407 0.000001562 -0.000000877 32 1 0.000000276 -0.000001247 -0.000001850 33 1 0.000000216 -0.000001395 0.000001357 34 1 0.000000422 -0.000002330 0.000000997 35 1 -0.000000314 0.000001915 -0.000002276 36 1 -0.000000242 0.000001474 -0.000002561 37 1 -0.000000029 0.000000666 -0.000003788 38 1 -0.000000338 0.000001426 0.000001760 39 1 -0.000000567 0.000002763 0.000000839 40 1 0.000000262 -0.000001293 -0.000000184 41 1 -0.000000683 0.000003371 0.000000971 42 1 0.000000400 -0.000002799 0.000003593 43 1 0.000000787 -0.000003586 -0.000002114 44 1 -0.000000408 0.000001151 0.000005876 45 1 0.000000550 -0.000002496 -0.000002101 46 1 -0.000000319 0.000001729 -0.000000752 47 1 0.000000294 -0.000001294 -0.000001801 48 1 -0.000000582 0.000002952 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005876 RMS 0.000001599 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 0.000000036 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= -4.64D-11 DEPred=-4.29D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.03703781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66410 0.33590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -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 0.000077 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.151813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702337 2.570470 2 9 0 -3.564998 -1.114172 1.737627 3 9 0 -6.999097 -1.095563 -1.435147 4 8 0 -0.862144 0.280410 -1.255497 5 7 0 -2.126948 2.034445 0.725078 6 7 0 1.548480 -1.023541 0.234884 7 7 0 -1.823591 2.734434 -0.388037 8 7 0 -3.505504 3.733555 0.729324 9 7 0 8.645253 0.941873 -1.674427 10 6 0 -1.552604 -0.212118 -0.136555 11 6 0 -0.885704 -1.564379 0.263642 12 6 0 -1.427511 0.802198 1.023171 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803192 -2.516047 -0.930989 15 6 0 0.477801 -1.384747 0.873810 16 6 0 -3.962325 -0.889771 0.466350 17 6 0 -3.505768 -0.248697 -1.770253 18 6 0 2.649115 -0.969161 1.059425 19 6 0 -5.297604 -1.112382 0.175624 20 6 0 -4.837412 -0.458851 -2.113370 21 6 0 -3.131514 2.640540 1.374636 22 6 0 2.401409 -1.305539 2.367209 23 6 0 -5.712467 -0.887614 -1.128197 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680138 3.741451 -0.342072 26 6 0 5.121813 -0.587510 1.254831 27 6 0 4.012592 -0.151042 -0.844325 28 6 0 6.331139 -0.200188 0.703336 29 6 0 5.217100 0.237927 -1.407368 30 6 0 6.385648 0.216269 -0.634573 31 6 0 7.631337 0.616214 -1.208082 32 1 0 -1.529125 -2.009810 1.028753 33 1 0 -0.369368 1.031722 1.173162 34 1 0 -1.842809 0.403440 1.948685 35 1 0 -0.146163 -2.103348 -1.697947 36 1 0 -1.793760 -2.677184 -1.363970 37 1 0 -0.405024 -3.482872 -0.612483 38 1 0 -1.058665 1.234926 -1.317601 39 1 0 -2.798055 0.078641 -2.523534 40 1 0 -5.985817 -1.448922 0.941728 41 1 0 -5.195621 -0.296156 -3.123575 42 1 0 -3.545606 2.261300 2.298606 43 1 0 3.084232 -1.338173 3.204187 44 1 0 -2.700295 4.504343 -1.108286 45 1 0 5.100817 -0.914029 2.289271 46 1 0 3.102722 -0.136456 -1.433693 47 1 0 7.236264 -0.220321 1.300811 48 1 0 5.259447 0.559873 -2.442485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063949 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119717 4.806281 7 N 5.921068 4.728923 6.523126 2.774725 1.349457 8 N 7.144558 4.951835 6.341175 4.780280 2.188015 9 N 9.346241 12.843662 15.778278 9.539583 11.090160 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945897 3.797042 6.067251 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127379 5.861579 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124445 5.184323 6.609312 25 C 7.062640 5.355856 6.576087 4.014754 2.087750 26 C 4.699993 8.716142 12.426204 6.546967 7.726566 27 C 4.971360 8.063124 11.067903 4.911036 6.703233 28 C 6.074220 9.991929 13.530336 7.470698 8.748331 29 C 6.288586 9.425730 12.288792 6.081289 7.855561 30 C 6.761532 10.315655 13.472684 7.274624 8.810148 31 C 8.186046 11.705953 14.731983 8.500249 10.048513 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267974 3.890441 7.435181 2.589533 2.072515 34 H 3.397283 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931623 2.527982 5.188052 36 H 4.785275 3.898743 5.440783 3.102747 5.164744 37 H 3.825528 4.595562 7.061007 3.845090 5.932526 38 H 5.197543 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850913 3.421824 6.093934 4.874068 2.130738 43 H 2.446362 6.812725 11.102063 6.171100 6.684080 44 H 7.997371 6.357251 7.067211 4.608913 3.128953 45 H 4.430974 8.685661 12.661443 7.039103 7.961205 46 H 4.901271 7.447931 10.147247 3.990701 6.059913 47 H 6.773856 10.846982 14.522293 8.507036 9.648066 48 H 7.112381 9.906895 12.410765 6.241868 8.171086 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698821 12.696945 0.000000 10 C 3.226933 2.969654 4.486858 10.377526 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428668 1.545785 13 C 4.666532 3.410018 4.383516 11.818154 1.533410 14 C 3.019469 5.376203 7.008328 10.088757 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653277 12.918547 2.574774 17 C 5.492392 3.693144 4.701725 12.209584 2.546597 18 C 1.376308 5.984719 7.752667 6.861462 4.433726 19 C 6.846917 5.213873 5.196278 14.214286 3.864318 20 C 6.827355 4.717728 5.237476 13.562336 3.841697 21 C 6.052013 2.196928 1.323246 12.283097 3.593648 22 C 2.313833 6.462460 7.935160 7.769895 4.806103 23 C 7.389033 5.365671 5.447593 14.484113 4.329446 24 C 2.452421 6.704197 8.605407 5.392098 5.544177 25 C 6.396815 1.322826 1.352472 11.742116 4.116343 26 C 3.741541 7.872291 9.663248 4.830548 6.828229 27 C 2.828038 6.526501 8.607453 4.831674 5.610355 28 C 4.875571 8.735144 10.594082 3.509015 7.928365 29 C 4.212727 7.539424 9.636840 3.509857 6.902637 30 C 5.068657 8.590317 10.586142 2.591064 7.965387 31 C 6.463134 9.723939 11.726064 1.162565 9.283269 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963547 2.729713 4.163201 9.454112 2.159293 34 H 4.058845 3.300632 3.916767 11.109288 2.193480 35 H 2.788123 5.285240 7.158649 9.303919 2.827150 36 H 4.057269 5.498995 6.957695 11.052916 2.764282 37 H 3.253078 6.381034 7.968076 10.129838 3.498754 38 H 3.782603 1.922947 4.052169 9.714897 1.932041 39 H 5.264602 3.544455 4.943679 11.507191 2.708017 40 H 7.579327 6.049204 5.749359 15.054181 4.727129 41 H 7.569097 5.295114 5.825796 13.971491 4.711786 42 H 6.403033 3.226026 2.152159 12.889644 4.002481 43 H 3.357720 7.319626 8.675943 7.741087 5.824844 44 H 7.100260 2.102367 2.149252 11.905174 4.950400 45 H 4.105070 8.272042 9.904657 5.631900 7.116552 46 H 2.446782 5.796893 7.957656 5.651584 4.833255 47 H 5.842281 9.678004 11.460598 3.491130 8.905632 48 H 4.842188 7.688881 9.846674 3.492781 7.233072 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572704 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568915 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699148 8.332878 6.603237 4.727326 27 C 5.217128 5.830174 7.057432 5.365868 4.119317 28 C 7.357797 7.829669 9.436959 7.676776 5.974430 29 C 6.579119 7.097659 8.327155 6.637410 5.504344 30 C 7.539898 8.008550 9.439469 7.696287 6.304057 31 C 8.914087 9.331441 10.738665 9.001617 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353311 6.867860 8.598606 6.913310 4.857714 46 H 4.563711 5.238345 6.214068 4.601231 3.711201 47 H 8.297504 8.728323 10.419850 8.653562 6.871320 48 H 7.042617 7.535575 8.578708 6.964301 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286967 6.822387 4.495998 4.968148 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792710 1.469597 9.263346 9.160904 25 C 4.872963 4.317713 7.249483 5.538847 5.043200 26 C 9.123301 9.148829 2.509596 10.488299 10.514156 27 C 8.115596 7.575791 2.480455 9.415106 8.945826 28 C 10.319258 10.143261 3.778282 11.676397 11.521166 29 C 9.436332 8.743964 3.759877 10.718591 10.103323 30 C 10.464984 9.967250 4.270427 11.786437 11.340181 31 C 11.810364 11.184775 5.698906 13.117172 12.547709 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780397 4.168582 5.119715 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353743 2.998931 5.341285 4.134717 3.840106 37 H 4.532377 4.627627 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668796 4.780930 7.095493 4.354110 5.341677 43 H 7.573030 8.328271 2.219346 8.915063 9.581339 44 H 5.759224 4.866043 7.954521 6.319971 5.496432 45 H 9.244683 9.539166 2.743428 10.612917 10.879284 46 H 7.354763 6.618006 2.667358 8.608589 7.975689 47 H 11.249572 11.172443 4.654133 12.615850 12.549389 48 H 9.777722 8.828061 4.627650 11.004647 10.153456 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818875 2.537353 9.797080 0.000000 25 C 2.088739 7.657312 5.589388 7.946447 0.000000 26 C 8.862959 3.025482 11.097320 1.402697 9.064239 27 C 7.984671 3.773954 9.757044 1.402233 7.758634 28 C 9.902635 4.408293 12.201456 2.424119 9.891032 29 C 9.122030 4.955586 10.990915 2.424830 8.704936 30 C 10.024488 5.215434 12.158397 2.801036 9.731441 31 C 11.251989 6.620270 13.428514 4.229534 10.809421 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816510 6.126076 4.650512 3.870171 34 H 2.644789 4.594470 5.109626 6.045814 4.134127 35 H 6.391991 4.863344 5.725938 4.887792 6.513148 36 H 6.129252 5.779494 4.314443 6.389365 6.559636 37 H 6.991320 4.636315 5.930453 5.351454 7.578925 38 H 3.677035 5.657199 5.118488 5.617435 3.140621 39 H 4.676563 7.271159 3.372597 7.414518 4.264840 40 H 5.005812 8.508709 2.162030 9.979217 6.286146 41 H 5.754878 9.427748 2.144408 9.833103 5.510598 42 H 1.081211 6.934986 5.133607 8.207317 3.148502 43 H 7.603480 1.080668 9.816031 2.946978 8.462062 44 H 3.134424 8.477098 6.176308 8.510965 1.081432 45 H 9.013477 2.728764 11.340498 2.164408 9.441436 46 H 7.379980 4.038001 8.852408 2.146097 7.047785 47 H 10.755500 5.068601 13.191474 3.407417 10.804153 48 H 9.450280 5.897567 11.144750 3.408387 8.807450 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805073 6.137921 8.072445 7.516552 8.388427 33 H 5.725526 4.966967 6.828993 6.204665 7.040107 34 H 7.068901 6.511074 8.290277 7.818746 8.626456 35 H 6.226414 4.672837 7.165446 5.859230 7.012555 36 H 7.684400 6.353357 8.742039 7.592885 8.706710 37 H 6.512750 5.538066 7.608107 6.788553 7.732875 38 H 6.938082 5.278499 7.794418 6.355100 7.544666 39 H 8.800233 7.018363 9.686724 8.094066 9.376967 40 H 11.145380 10.239271 12.382390 11.570180 12.582159 41 H 11.211814 9.487214 12.145809 10.566710 11.856792 42 H 9.183100 8.533685 10.303102 9.726937 10.555354 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627910 8.173442 10.343181 8.998717 10.058148 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357885 3.258344 0.000000 34 H 9.988487 2.601623 1.779663 0.000000 35 H 8.253816 3.058795 4.256965 4.739253 0.000000 36 H 9.985149 2.498109 4.714013 4.523973 1.776346 37 H 9.041036 2.475312 4.855034 4.871368 1.774353 38 H 8.712688 4.031751 2.592358 3.460473 3.481579 39 H 10.525759 4.311676 4.524648 4.584619 3.532025 40 H 13.939632 4.492691 6.144238 4.648626 6.441873 41 H 13.001245 5.798417 6.596812 6.120344 5.549359 42 H 11.829083 4.890920 3.587056 2.544329 6.824866 43 H 6.630528 5.144576 4.654978 5.374498 5.920461 44 H 11.039480 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837087 5.912239 7.075709 6.696505 46 H 4.596277 5.570197 4.496192 6.015833 3.807065 47 H 2.674027 8.950325 7.709056 9.123507 8.187708 48 H 2.674469 8.045959 6.706646 8.351579 6.071877 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345640 4.643435 43 H 6.815850 5.598358 6.650639 8.331593 9.348624 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999379 6.733009 7.454311 9.302723 11.181030 46 H 5.516855 4.917028 4.383071 6.004431 9.485080 47 H 9.730291 8.526090 8.819278 10.742558 13.283893 48 H 7.835142 7.195757 6.452875 8.072266 11.914030 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472934 7.598094 0.000000 44 H 5.773460 4.165658 9.284027 0.000000 45 H 11.648918 9.211049 2.254680 10.087591 0.000000 46 H 8.470165 7.992469 4.791074 7.437601 4.296215 47 H 13.195935 11.108679 4.702318 11.263277 2.453246 48 H 10.512141 10.144050 6.341848 8.983119 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499442637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1637 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2726 1898. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002937 -0.000002004 2 9 0.000000431 -0.000002126 -0.000000363 3 9 -0.000000305 0.000001386 0.000000433 4 8 -0.000000297 0.000001386 0.000000621 5 7 0.000000040 -0.000000880 0.000002949 6 7 0.000000095 -0.000000241 -0.000001426 7 7 -0.000000152 0.000000350 0.000003620 8 7 0.000000039 -0.000001010 0.000005212 9 7 -0.000000438 0.000002159 -0.000000775 10 6 -0.000000048 0.000000069 0.000000209 11 6 0.000000095 -0.000000352 -0.000001494 12 6 0.000000212 -0.000001246 0.000001336 13 6 -0.000000112 0.000000413 0.000000272 14 6 -0.000000132 0.000001015 -0.000002590 15 6 0.000000260 -0.000001007 -0.000001594 16 6 0.000000153 -0.000000670 -0.000000064 17 6 -0.000000358 0.000001882 0.000000659 18 6 0.000000271 -0.000001142 -0.000001615 19 6 0.000000092 -0.000000397 0.000000043 20 6 -0.000000461 0.000002239 0.000000661 21 6 0.000000242 -0.000001715 0.000003833 22 6 0.000000578 -0.000002658 -0.000001937 23 6 -0.000000226 0.000001075 0.000000410 24 6 0.000000138 -0.000000460 -0.000001439 25 6 -0.000000179 0.000000288 0.000004952 26 6 0.000000283 -0.000001295 -0.000001731 27 6 -0.000000205 0.000001061 -0.000000974 28 6 0.000000149 -0.000000644 -0.000001499 29 6 -0.000000387 0.000001747 -0.000000849 30 6 -0.000000179 0.000000897 -0.000001091 31 6 -0.000000152 0.000001649 -0.000000998 32 1 0.000000308 -0.000001250 -0.000001850 33 1 0.000000236 -0.000001373 0.000001364 34 1 0.000000436 -0.000002305 0.000000974 35 1 -0.000000316 0.000001910 -0.000002270 36 1 -0.000000216 0.000001477 -0.000002549 37 1 -0.000000023 0.000000661 -0.000003788 38 1 -0.000000334 0.000001451 0.000001744 39 1 -0.000000578 0.000002769 0.000000822 40 1 0.000000262 -0.000001294 -0.000000197 41 1 -0.000000703 0.000003378 0.000000934 42 1 0.000000462 -0.000002753 0.000003465 43 1 0.000000772 -0.000003585 -0.000002133 44 1 -0.000000396 0.000001163 0.000005854 45 1 0.000000554 -0.000002466 -0.000002110 46 1 -0.000000314 0.000001708 -0.000000762 47 1 0.000000320 -0.000001268 -0.000001791 48 1 -0.000000565 0.000002936 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005854 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000015 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= -3.18D-11 DEPred=-7.15D-12 R= 4.45D+00 Trust test= 4.45D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.64783623D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 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-3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00000 -0.00000 0.01068 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00000 -0.00000 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.217796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702334 2.570467 2 9 0 -3.564998 -1.114179 1.737623 3 9 0 -6.999095 -1.095562 -1.435153 4 8 0 -0.862145 0.280419 -1.255494 5 7 0 -2.126953 2.034443 0.725087 6 7 0 1.548481 -1.023540 0.234881 7 7 0 -1.823597 2.734438 -0.388024 8 7 0 -3.505513 3.733550 0.729339 9 7 0 8.645259 0.941856 -1.674431 10 6 0 -1.552605 -0.212115 -0.136554 11 6 0 -0.885703 -1.564377 0.263638 12 6 0 -1.427513 0.802197 1.023176 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803189 -2.516040 -0.930996 15 6 0 0.477802 -1.384745 0.873807 16 6 0 -3.962325 -0.889774 0.466346 17 6 0 -3.505767 -0.248690 -1.770254 18 6 0 2.649116 -0.969158 1.059424 19 6 0 -5.297603 -1.112385 0.175619 20 6 0 -4.837411 -0.458845 -2.113372 21 6 0 -3.131520 2.640533 1.374647 22 6 0 2.401409 -1.305536 2.367207 23 6 0 -5.712466 -0.887613 -1.128201 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680146 3.741453 -0.342056 26 6 0 5.121808 -0.587478 1.254840 27 6 0 4.012601 -0.151077 -0.844337 28 6 0 6.331136 -0.200161 0.703344 29 6 0 5.217109 0.237887 -1.407381 30 6 0 6.385652 0.216261 -0.634576 31 6 0 7.631342 0.616201 -1.208086 32 1 0 -1.529123 -2.009811 1.028747 33 1 0 -0.369371 1.031723 1.173168 34 1 0 -1.842811 0.403434 1.948688 35 1 0 -0.146161 -2.103337 -1.697954 36 1 0 -1.793757 -2.677177 -1.363978 37 1 0 -0.405020 -3.482865 -0.612494 38 1 0 -1.058667 1.234935 -1.317594 39 1 0 -2.798055 0.078653 -2.523532 40 1 0 -5.985816 -1.448930 0.941722 41 1 0 -5.195620 -0.296146 -3.123576 42 1 0 -3.545613 2.261289 2.298615 43 1 0 3.084231 -1.338172 3.204185 44 1 0 -2.700304 4.504348 -1.108267 45 1 0 5.100807 -0.913966 2.289289 46 1 0 3.102735 -0.136515 -1.433713 47 1 0 7.236256 -0.220269 1.300827 48 1 0 5.259462 0.559805 -2.442506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600763 4.267208 6.291880 0.000000 5 N 5.063943 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709492 3.119718 4.806285 7 N 5.921063 4.728922 6.523125 2.774726 1.349457 8 N 7.144552 4.951833 6.341172 4.780280 2.188015 9 N 9.346242 12.843666 15.778281 9.539588 11.090175 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661507 2.958339 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088316 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462164 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387395 5.651924 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945891 3.797041 6.067250 4.199744 1.341055 22 C 1.710911 6.002583 10.142559 5.127377 5.861577 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631324 11.124446 5.184325 6.609318 25 C 7.062634 5.355855 6.576085 4.014754 2.087750 26 C 4.699993 8.716140 12.426203 6.546962 7.726555 27 C 4.971360 8.063131 11.067907 4.911047 6.703262 28 C 6.074220 9.991928 13.530335 7.470696 8.748326 29 C 6.288587 9.425738 12.288796 6.081300 7.855590 30 C 6.761532 10.315659 13.472685 7.274628 8.810160 31 C 8.186046 11.705957 14.731985 8.500254 10.048527 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267969 3.890441 7.435181 2.589533 2.072515 34 H 3.397277 2.305130 6.347018 3.353151 2.058671 35 H 4.379797 4.946722 6.931621 2.527982 5.188052 36 H 4.785277 3.898742 5.440783 3.102748 5.164744 37 H 3.825532 4.595561 7.061006 3.845090 5.932526 38 H 5.197540 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570190 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850907 3.421823 6.093933 4.874068 2.130738 43 H 2.446362 6.812725 11.102062 6.171098 6.684078 44 H 7.997366 6.357250 7.067210 4.608913 3.128953 45 H 4.430975 8.685654 12.661441 7.039093 7.961179 46 H 4.901272 7.447943 10.147253 3.990723 6.059960 47 H 6.773856 10.846978 14.522291 8.507030 9.648051 48 H 7.112382 9.906906 12.410770 6.241885 8.171128 6 7 8 9 10 6 N 0.000000 7 N 5.087368 0.000000 8 N 6.958251 2.252903 0.000000 9 N 7.607399 10.698838 12.696966 0.000000 10 C 3.226935 2.969654 4.486858 10.377531 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579283 2.425268 3.605171 10.428679 1.545785 13 C 4.666533 3.410017 4.383515 11.818158 1.533410 14 C 3.019467 5.376204 7.008327 10.088752 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653275 12.918551 2.574774 17 C 5.492393 3.693143 4.701723 12.209587 2.546597 18 C 1.376308 5.984721 7.752670 6.861463 4.433727 19 C 6.846917 5.213872 5.196276 14.214289 3.864318 20 C 6.827356 4.717728 5.237474 13.562338 3.841697 21 C 6.052017 2.196928 1.323246 12.283115 3.593648 22 C 2.313833 6.462458 7.935158 7.769896 4.806102 23 C 7.389034 5.365670 5.447591 14.484115 4.329446 24 C 2.452421 6.704203 8.605414 5.392099 5.544180 25 C 6.396819 1.322826 1.352472 11.742136 4.116343 26 C 3.741542 7.872279 9.663235 4.830548 6.828226 27 C 2.828037 6.526532 8.607487 4.831675 5.610366 28 C 4.875572 8.735137 10.594075 3.509015 7.928363 29 C 4.212726 7.539456 9.636876 3.509857 6.902647 30 C 5.068657 8.590330 10.586158 2.591064 7.965391 31 C 6.463134 9.723954 11.726083 1.162565 9.283274 32 H 3.327852 4.960025 6.081279 10.933324 2.142473 33 H 2.963553 2.729713 4.163201 9.454124 2.159293 34 H 4.058848 3.300632 3.916767 11.109298 2.193480 35 H 2.788122 5.285240 7.158648 9.303914 2.827149 36 H 4.057268 5.498996 6.957694 11.052911 2.764283 37 H 3.253074 6.381035 7.968076 10.129828 3.498754 38 H 3.782606 1.922947 4.052169 9.714907 1.932041 39 H 5.264603 3.544454 4.943677 11.507195 2.708017 40 H 7.579328 6.049203 5.749357 15.054185 4.727129 41 H 7.569098 5.295113 5.825794 13.971493 4.711786 42 H 6.403037 3.226026 2.152159 12.889661 4.002481 43 H 3.357720 7.319624 8.675941 7.741089 5.824842 44 H 7.100265 2.102367 2.149253 11.905196 4.950400 45 H 4.105072 8.272015 9.904625 5.631900 7.116544 46 H 2.446779 5.796946 7.957710 5.651584 4.833273 47 H 5.842282 9.677987 11.460580 3.491130 8.905628 48 H 4.842186 7.688930 9.846728 3.492782 7.233086 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914315 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894824 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572702 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524920 24 C 4.937105 5.568920 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166604 6.699140 8.332876 6.603244 4.727327 27 C 5.217127 5.830196 7.057440 5.365855 4.119316 28 C 7.357798 7.829665 9.436958 7.676781 5.974431 29 C 6.579117 7.097680 8.327163 6.637398 5.504343 30 C 7.539898 8.008559 9.439472 7.696283 6.304057 31 C 8.914087 9.331451 10.738669 9.001612 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742199 36 H 2.170719 4.235409 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941121 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915533 6.385464 5.613511 43 H 4.945540 5.449203 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979283 45 H 6.353314 6.867840 8.598600 6.913324 4.857716 46 H 4.563708 5.238381 6.214081 4.601207 3.711200 47 H 8.297506 8.728311 10.419846 8.653570 6.871321 48 H 7.042615 7.535605 8.578719 6.964282 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738758 4.286965 6.822390 4.495996 4.968147 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792711 1.469597 9.263348 9.160905 25 C 4.872962 4.317712 7.249485 5.538846 5.043199 26 C 9.123299 9.148827 2.509597 10.488298 10.514155 27 C 8.115603 7.575798 2.480454 9.415112 8.945831 28 C 10.319257 10.143259 3.778283 11.676396 11.521165 29 C 9.436338 8.743970 3.759877 10.718596 10.103328 30 C 10.464987 9.967252 4.270428 11.786440 11.340183 31 C 11.810368 11.184778 5.698907 13.117175 12.547711 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623221 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551926 3.838215 4.086938 5.570423 4.988462 36 H 3.353742 2.998931 5.341285 4.134716 3.840106 37 H 4.532377 4.627627 4.294389 5.493421 5.571662 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668794 4.780928 7.095495 4.354109 5.341675 43 H 7.573029 8.328270 2.219346 8.915062 9.581338 44 H 5.759223 4.866042 7.954524 6.319970 5.496430 45 H 9.244678 9.539162 2.743429 10.612913 10.879280 46 H 7.354774 6.618017 2.667357 8.608598 7.975698 47 H 11.249569 11.172439 4.654134 12.615847 12.549386 48 H 9.777732 8.828070 4.627650 11.004655 10.153463 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037196 8.844631 0.000000 24 C 7.818881 2.537353 9.797082 0.000000 25 C 2.088739 7.657310 5.589386 7.946454 0.000000 26 C 8.862948 3.025482 11.097318 1.402697 9.064227 27 C 7.984701 3.773955 9.757049 1.402233 7.758669 28 C 9.902629 4.408293 12.201455 2.424119 9.891026 29 C 9.122062 4.955587 10.990919 2.424830 8.704972 30 C 10.024502 5.215435 12.158399 2.801036 9.731456 31 C 11.252006 6.620271 13.428516 4.229534 10.809440 32 H 4.930824 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816507 6.126076 4.650518 3.870171 34 H 2.644789 4.594468 5.109626 6.045818 4.134127 35 H 6.391991 4.863346 5.725937 4.887791 6.513148 36 H 6.129251 5.779495 4.314442 6.389364 6.559636 37 H 6.991319 4.636316 5.930453 5.351450 7.578925 38 H 3.677036 5.657197 5.118488 5.617438 3.140621 39 H 4.676562 7.271158 3.372597 7.414520 4.264838 40 H 5.005810 8.508708 2.162030 9.979219 6.286144 41 H 5.754877 9.427748 2.144408 9.833103 5.510596 42 H 1.081211 6.934984 5.133605 8.207323 3.148502 43 H 7.603477 1.080668 9.816030 2.946978 8.462060 44 H 3.134424 8.477095 6.176306 8.510972 1.081432 45 H 9.013449 2.728763 11.340494 2.164408 9.441405 46 H 7.380029 4.038002 8.852415 2.146097 7.047841 47 H 10.755483 5.068601 13.191471 3.407417 10.804135 48 H 9.450326 5.897568 11.144757 3.408387 8.807505 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137918 8.072446 7.516550 8.388426 33 H 5.725516 4.966994 6.828988 6.204690 7.040117 34 H 7.068893 6.511092 8.290272 7.818765 8.626464 35 H 6.226421 4.672824 7.165451 5.859218 7.012552 36 H 7.684406 6.353346 8.742043 7.592874 8.706707 37 H 6.512759 5.538044 7.608112 6.788533 7.732867 38 H 6.938075 5.278519 7.794414 6.355119 7.544674 39 H 8.800231 7.018369 9.686723 8.094072 9.376970 40 H 11.145379 10.239276 12.382389 11.570185 12.582162 41 H 11.211812 9.487218 12.145808 10.566714 11.856793 42 H 9.183089 8.533713 10.303096 9.726966 10.555367 43 H 2.918083 4.319907 4.253430 5.319744 5.296388 44 H 9.627898 8.173478 10.343174 8.998755 10.058165 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357897 3.258344 0.000000 34 H 9.988496 2.601623 1.779663 0.000000 35 H 8.253812 3.058795 4.256966 4.739253 0.000000 36 H 9.985145 2.498108 4.714014 4.523973 1.776346 37 H 9.041027 2.475312 4.855035 4.871368 1.774353 38 H 8.712697 4.031751 2.592358 3.460473 3.481579 39 H 10.525762 4.311677 4.524648 4.584619 3.532024 40 H 13.939635 4.492691 6.144238 4.648627 6.441871 41 H 13.001247 5.798417 6.596812 6.120344 5.549358 42 H 11.829099 4.890919 3.587056 2.544328 6.824865 43 H 6.630530 5.144576 4.654976 5.374496 5.920462 44 H 11.039500 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837091 5.912215 7.075690 6.696520 46 H 4.596277 5.570194 4.496235 6.015863 3.807038 47 H 2.674027 8.950327 7.709043 9.123496 8.187717 48 H 2.674470 8.045956 6.706681 8.351606 6.071857 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154010 4.697137 2.411793 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298833 42 H 6.393124 7.164718 4.507246 5.345638 4.643433 43 H 6.815851 5.598359 6.650637 8.331592 9.348624 44 H 7.243032 8.325244 3.664404 4.647506 7.102011 45 H 7.999393 6.733032 7.454295 9.302718 11.181026 46 H 5.516835 4.916991 4.383107 6.004442 9.485088 47 H 9.730299 8.526102 8.819268 10.742554 13.283891 48 H 7.835124 7.195726 6.452905 8.072276 11.914038 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773458 4.165658 9.284025 0.000000 45 H 11.648915 9.211021 2.254676 10.087559 0.000000 46 H 8.470172 7.992513 4.791077 7.437660 4.296215 47 H 13.195933 11.108663 4.702317 11.263257 2.453246 48 H 10.512148 10.144093 6.341851 8.983178 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497774732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2618 2189. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2918 1150. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000002968 -0.000002087 2 9 0.000000435 -0.000002126 -0.000000353 3 9 -0.000000250 0.000001393 0.000000460 4 8 -0.000000291 0.000001364 0.000000587 5 7 0.000000188 -0.000000921 0.000002751 6 7 0.000000106 -0.000000253 -0.000001394 7 7 -0.000000247 0.000000369 0.000003710 8 7 -0.000000023 -0.000000840 0.000005104 9 7 -0.000000449 0.000002161 -0.000000778 10 6 0.000000066 0.000000103 0.000000242 11 6 0.000000153 -0.000000355 -0.000001454 12 6 0.000000196 -0.000001178 0.000001351 13 6 -0.000000049 0.000000441 0.000000183 14 6 -0.000000115 0.000000990 -0.000002609 15 6 0.000000232 -0.000000988 -0.000001540 16 6 0.000000068 -0.000000732 0.000000113 17 6 -0.000000464 0.000001890 0.000000525 18 6 0.000000249 -0.000001166 -0.000001660 19 6 0.000000058 -0.000000393 0.000000025 20 6 -0.000000494 0.000002213 0.000000729 21 6 0.000000272 -0.000001755 0.000003873 22 6 0.000000627 -0.000002612 -0.000001923 23 6 -0.000000207 0.000001109 0.000000288 24 6 0.000000146 -0.000000459 -0.000001443 25 6 -0.000000120 0.000000177 0.000005008 26 6 0.000000279 -0.000001305 -0.000001749 27 6 -0.000000201 0.000001075 -0.000000969 28 6 0.000000154 -0.000000675 -0.000001447 29 6 -0.000000433 0.000001760 -0.000000850 30 6 -0.000000228 0.000000894 -0.000001096 31 6 -0.000000100 0.000001660 -0.000001006 32 1 0.000000295 -0.000001244 -0.000001848 33 1 0.000000217 -0.000001386 0.000001365 34 1 0.000000422 -0.000002326 0.000000985 35 1 -0.000000317 0.000001916 -0.000002269 36 1 -0.000000232 0.000001481 -0.000002554 37 1 -0.000000034 0.000000669 -0.000003785 38 1 -0.000000344 0.000001448 0.000001764 39 1 -0.000000560 0.000002763 0.000000843 40 1 0.000000261 -0.000001295 -0.000000188 41 1 -0.000000689 0.000003372 0.000000959 42 1 0.000000414 -0.000002769 0.000003544 43 1 0.000000784 -0.000003586 -0.000002126 44 1 -0.000000406 0.000001159 0.000005862 45 1 0.000000560 -0.000002491 -0.000002114 46 1 -0.000000302 0.000001737 -0.000000755 47 1 0.000000336 -0.000001290 -0.000001804 48 1 -0.000000560 0.000002967 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000035 Search for a local minimum. Step number 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= 2.05D-11 DEPred=-2.22D-12 R=-9.23D+00 Trust test=-9.23D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.21795251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 -0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13423 0.00000 0.00000 -0.00001 -0.00001 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 -0.72787 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 -0.00000 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0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000435 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.449596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749608 -1.702358 2.570473 2 9 0 -3.564996 -1.114152 1.737638 3 9 0 -6.999103 -1.095559 -1.435127 4 8 0 -0.862144 0.280385 -1.255509 5 7 0 -2.126932 2.034447 0.725052 6 7 0 1.548475 -1.023545 0.234890 7 7 0 -1.823575 2.734422 -0.388072 8 7 0 -3.505474 3.733569 0.729287 9 7 0 8.645236 0.941927 -1.674410 10 6 0 -1.552603 -0.212128 -0.136559 11 6 0 -0.885708 -1.564388 0.263650 12 6 0 -1.427501 0.802199 1.023156 13 6 0 -3.028601 -0.454418 -0.474302 14 6 0 -0.803200 -2.516068 -0.930972 15 6 0 0.477798 -1.384757 0.873816 16 6 0 -3.962325 -0.889763 0.466359 17 6 0 -3.505771 -0.248716 -1.770252 18 6 0 2.649112 -0.969170 1.059429 19 6 0 -5.297606 -1.112370 0.175639 20 6 0 -4.837417 -0.458867 -2.113363 21 6 0 -3.131488 2.640558 1.374609 22 6 0 2.401410 -1.305555 2.367211 23 6 0 -5.712472 -0.887614 -1.128182 24 6 0 3.944247 -0.567406 0.492925 25 6 0 -2.680113 3.741447 -0.342113 26 6 0 5.121820 -0.587582 1.254813 27 6 0 4.012570 -0.150959 -0.844296 28 6 0 6.331144 -0.200247 0.703322 29 6 0 5.217074 0.238024 -1.407335 30 6 0 6.385636 0.216297 -0.634562 31 6 0 7.631322 0.616256 -1.208067 32 1 0 -1.529130 -2.009809 1.028765 33 1 0 -0.369357 1.031719 1.173142 34 1 0 -1.842799 0.403452 1.948674 35 1 0 -0.146167 -2.103379 -1.697933 36 1 0 -1.793768 -2.677202 -1.363954 37 1 0 -0.405039 -3.482892 -0.612457 38 1 0 -1.058660 1.234901 -1.317622 39 1 0 -2.798058 0.078611 -2.523538 40 1 0 -5.985819 -1.448898 0.941749 41 1 0 -5.195628 -0.296181 -3.123569 42 1 0 -3.545579 2.261332 2.298586 43 1 0 3.084234 -1.338188 3.204188 44 1 0 -2.700268 4.504330 -1.108336 45 1 0 5.100836 -0.914173 2.289230 46 1 0 3.102689 -0.136319 -1.433647 47 1 0 7.236279 -0.220436 1.300778 48 1 0 5.259409 0.560036 -2.442432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433442 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600777 4.267209 6.291880 0.000000 5 N 5.063968 3.606526 6.180725 2.932413 0.000000 6 N 2.560063 5.330482 8.709491 3.119712 4.806266 7 N 5.921087 4.728923 6.523126 2.774724 1.349457 8 N 7.144577 4.951839 6.341184 4.780282 2.188015 9 N 9.346240 12.843647 15.778274 9.539569 11.090113 10 C 3.853437 2.894130 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362330 2.389893 3.834728 12 C 3.661529 2.958339 6.378667 2.405044 1.447931 13 C 5.010277 2.369735 4.135110 2.417387 2.906184 14 C 3.915795 4.088320 6.376616 2.815838 5.020146 15 C 1.747396 4.142897 7.830639 3.016980 4.300895 16 C 5.223975 1.350692 3.588875 3.734328 3.462166 17 C 6.250057 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252689 9.966285 4.387396 5.651913 19 C 6.530858 2.332763 2.343063 4.864286 4.500832 20 C 7.395906 4.108364 2.353352 4.133425 4.649725 21 C 5.945915 3.797046 6.067259 4.199746 1.341055 22 C 1.710912 6.002583 10.142560 5.127387 5.861585 23 C 7.490149 3.588300 1.338984 4.990603 4.982872 24 C 3.976184 7.631315 11.124443 5.184319 6.609291 25 C 7.062659 5.355858 6.576092 4.014755 2.087749 26 C 4.699992 8.716144 12.426206 6.546977 7.726583 27 C 4.971359 8.063103 11.067895 4.911007 6.703159 28 C 6.074219 9.991927 13.530338 7.470704 8.748335 29 C 6.288585 9.425709 12.288784 6.081261 7.855484 30 C 6.761530 10.315643 13.472680 7.274613 8.810109 31 C 8.186045 11.705939 14.731979 8.500236 10.048469 32 H 2.768399 2.334406 6.068544 3.302691 4.099465 33 H 3.267994 3.890440 7.435181 2.589535 2.072515 34 H 3.397299 2.305129 6.347016 3.353151 2.058671 35 H 4.379785 4.946727 6.931631 2.527982 5.188052 36 H 4.785269 3.898749 5.440788 3.102741 5.164744 37 H 3.825513 4.595563 7.061007 3.845089 5.932527 38 H 5.197558 4.597214 6.382297 0.976513 2.439876 39 H 6.458075 4.490934 4.495786 2.323010 3.850849 40 H 6.934188 2.570191 2.607898 5.836987 5.203043 41 H 8.351364 5.192241 2.596606 4.754068 5.446155 42 H 5.850930 3.421831 6.093945 4.874071 2.130738 43 H 2.446364 6.812725 11.102063 6.171108 6.684088 44 H 7.997390 6.357252 7.067216 4.608913 3.128953 45 H 4.430973 8.685671 12.661448 7.039125 7.961259 46 H 4.901270 7.447901 10.147234 3.990649 6.059797 47 H 6.773856 10.846986 14.522298 8.507049 9.648092 48 H 7.112380 9.906867 12.410753 6.241827 8.170977 6 7 8 9 10 6 N 0.000000 7 N 5.087349 0.000000 8 N 6.958230 2.252903 0.000000 9 N 7.607399 10.698771 12.696880 0.000000 10 C 3.226926 2.969654 4.486861 10.377511 0.000000 11 C 2.493709 4.447933 5.928604 10.043734 1.559975 12 C 3.579265 2.425268 3.605171 10.428634 1.545785 13 C 4.666528 3.410018 4.383522 11.818143 1.533410 14 C 3.019475 5.376202 7.008331 10.088774 2.549673 15 C 1.298095 4.884292 6.487264 8.866451 2.553124 16 C 5.517281 4.294068 4.653283 12.918536 2.574774 17 C 5.492390 3.693144 4.701732 12.209577 2.546597 18 C 1.376308 5.984712 7.752656 6.861462 4.433724 19 C 6.846914 5.213873 5.196286 14.214277 3.864318 20 C 6.827354 4.717729 5.237485 13.562331 3.841697 21 C 6.051997 2.196928 1.323246 12.283040 3.593651 22 C 2.313833 6.462469 7.935165 7.769893 4.806107 23 C 7.389031 5.365671 5.447602 14.484107 4.329447 24 C 2.452421 6.704177 8.605381 5.392098 5.544170 25 C 6.396799 1.322826 1.352472 11.742055 4.116344 26 C 3.741538 7.872312 9.663266 4.830549 6.828236 27 C 2.828041 6.526420 8.607363 4.831675 5.610328 28 C 4.875569 8.735151 10.594084 3.509015 7.928367 29 C 4.212729 7.539340 9.636744 3.509857 6.902611 30 C 5.068657 8.590277 10.586092 2.591064 7.965374 31 C 6.463134 9.723893 11.726005 1.162565 9.283255 32 H 3.327853 4.960025 6.081283 10.933326 2.142472 33 H 2.963529 2.729714 4.163200 9.454072 2.159293 34 H 4.058832 3.300632 3.916767 11.109256 2.193479 35 H 2.788127 5.285239 7.158652 9.303935 2.827151 36 H 4.057273 5.498991 6.957699 11.052931 2.764281 37 H 3.253090 6.381033 7.968079 10.129869 3.498754 38 H 3.782595 1.922946 4.052169 9.714871 1.932041 39 H 5.264600 3.544455 4.943686 11.507185 2.708017 40 H 7.579325 6.049204 5.749367 15.054172 4.727130 41 H 7.569097 5.295115 5.825805 13.971488 4.711786 42 H 6.403018 3.226026 2.152159 12.889588 4.002485 43 H 3.357720 7.319636 8.675949 7.741083 5.824848 44 H 7.100245 2.102367 2.149253 11.905109 4.950401 45 H 4.105064 8.272101 9.904721 5.631902 7.116570 46 H 2.446787 5.796763 7.957521 5.651584 4.833211 47 H 5.842279 9.678035 11.460629 3.491130 8.905642 48 H 4.842191 7.688759 9.846537 3.492781 7.233035 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444979 5.903705 4.274698 2.218506 19 C 4.435866 4.400179 2.450247 4.836802 5.823825 20 C 4.742191 4.801621 2.440974 4.680281 6.167010 21 C 4.894827 2.531137 3.606651 6.109617 5.429631 22 C 3.911152 4.572710 6.187379 4.755300 2.436552 23 C 5.068813 5.083768 2.796136 5.176071 6.524920 24 C 4.937105 5.568899 7.040519 5.325694 3.581816 25 C 5.633713 3.474503 4.212386 6.559424 6.142381 26 C 6.166600 6.699161 8.332883 6.603225 4.727324 27 C 5.217131 5.830117 7.057413 5.365901 4.119318 28 C 7.357795 7.829672 9.436961 7.676770 5.974428 29 C 6.579122 7.097602 8.327136 6.637442 5.504345 30 C 7.539899 8.008521 9.439460 7.696300 6.304057 31 C 8.914088 9.331409 10.738655 9.001633 7.714350 32 H 1.094437 2.813850 2.631894 2.150313 2.107714 33 H 2.798851 1.093089 3.463273 4.147566 2.578104 34 H 2.761834 1.089980 2.830703 4.230452 3.120606 35 H 2.164542 4.181929 3.539036 1.090978 2.742197 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718562 38 H 3.219683 2.408841 2.728673 3.779487 3.745092 39 H 3.758317 3.870536 2.129938 3.639792 4.941122 40 H 5.146289 5.084519 3.426270 5.612975 6.464292 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084487 2.870896 3.915542 6.385470 5.613509 43 H 4.945540 5.449212 7.188817 5.796472 3.496614 44 H 6.481074 4.457462 5.009888 7.274360 6.979282 45 H 6.353304 6.867901 8.598618 6.913278 4.857708 46 H 4.563717 5.238255 6.214037 4.601288 3.711205 47 H 8.297501 8.728341 10.419858 8.653546 6.871318 48 H 7.042622 7.535496 8.578681 6.964348 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638459 6.812395 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738766 4.286973 6.822375 4.496005 4.968156 22 C 6.654566 7.289053 1.372883 8.007194 8.555293 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913185 7.792708 1.469597 9.263342 9.160903 25 C 4.872966 4.317718 7.249473 5.538851 5.043205 26 C 9.123304 9.148835 2.509596 10.488301 10.514161 27 C 8.115578 7.575777 2.480455 9.415092 8.945815 28 C 10.319258 10.143264 3.778282 11.676397 11.521170 29 C 9.436314 8.743949 3.759877 10.718577 10.103313 30 C 10.464975 9.967244 4.270427 11.786430 11.340177 31 C 11.810354 11.184769 5.698906 13.117164 12.547705 32 H 2.737013 3.852669 4.305993 3.966690 4.819041 33 H 4.135343 4.487781 3.623208 5.466239 5.743390 34 H 2.891721 4.125677 4.780389 4.168580 5.119714 35 H 4.551933 3.838222 4.086937 5.570431 4.988470 36 H 3.353748 2.998929 5.341286 4.134723 3.840107 37 H 4.532378 4.627626 4.294396 5.493422 5.571662 38 H 4.015975 2.897299 4.925025 5.070323 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148514 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.842000 2.165488 8.915735 3.400197 1.084112 42 H 3.668805 4.780938 7.095480 4.354120 5.341687 43 H 7.573030 8.328275 2.219346 8.915063 9.581342 44 H 5.759227 4.866047 7.954513 6.319974 5.496436 45 H 9.244693 9.539178 2.743426 10.612924 10.879293 46 H 7.354735 6.617982 2.667358 8.608568 7.975672 47 H 11.249578 11.172451 4.654133 12.615854 12.549396 48 H 9.777698 8.828040 4.627650 11.004627 10.153440 21 22 23 24 25 21 C 0.000000 22 C 6.868044 0.000000 23 C 5.037205 8.844633 0.000000 24 C 7.818850 2.537353 9.797078 0.000000 25 C 2.088739 7.657320 5.589392 7.946423 0.000000 26 C 8.862975 3.025483 11.097322 1.402697 9.064261 27 C 7.984590 3.773951 9.757033 1.402233 7.758545 28 C 9.902636 4.408293 12.201457 2.424119 9.891038 29 C 9.121945 4.955583 10.990904 2.424829 8.704840 30 C 10.024443 5.215432 12.158392 2.801035 9.731393 31 C 11.251937 6.620269 13.428508 4.229534 10.809366 32 H 4.930828 4.211479 4.838604 5.685552 6.023372 33 H 3.202861 3.816517 6.126076 4.650491 3.870170 34 H 2.644789 4.594474 5.109624 6.045798 4.134127 35 H 6.391995 4.863339 5.725945 4.887796 6.513150 36 H 6.129257 5.779492 4.314447 6.389370 6.559635 37 H 6.991323 4.636310 5.930454 5.351468 7.578926 38 H 3.677036 5.657208 5.118488 5.617426 3.140621 39 H 4.676569 7.271163 3.372597 7.414517 4.264844 40 H 5.005819 8.508708 2.162030 9.979213 6.286149 41 H 5.754886 9.427751 2.144408 9.833103 5.510603 42 H 1.081211 6.934989 5.133617 8.207293 3.148501 43 H 7.603484 1.080668 9.816032 2.946976 8.462070 44 H 3.134424 8.477106 6.176312 8.510941 1.081432 45 H 9.013534 2.728766 11.340504 2.164407 9.441500 46 H 7.379859 4.037998 8.852390 2.146097 7.047646 47 H 10.755526 5.068602 13.191479 3.407417 10.804186 48 H 9.450160 5.897564 11.144735 3.408387 8.807311 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788859 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805069 6.137925 8.072443 7.516556 8.388428 33 H 5.725542 4.966897 6.828995 6.204597 7.040073 34 H 7.068912 6.511022 8.290278 7.818694 8.626429 35 H 6.226398 4.672872 7.165437 5.859264 7.012567 36 H 7.684388 6.353386 8.742032 7.592913 8.706721 37 H 6.512733 5.538122 7.608101 6.788608 7.732901 38 H 6.938098 5.278449 7.794426 6.355050 7.544645 39 H 8.800240 7.018348 9.686729 8.094051 9.376962 40 H 11.145382 10.239258 12.382389 11.570166 12.582151 41 H 11.211819 9.487207 12.145813 10.566703 11.856790 42 H 9.183113 8.533608 10.303101 9.726855 10.555309 43 H 2.918086 4.319900 4.253429 5.319736 5.296383 44 H 9.627934 8.173349 10.343189 8.998616 10.058099 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357848 3.258345 0.000000 34 H 9.988457 2.601624 1.779663 0.000000 35 H 8.253830 3.058795 4.256962 4.739252 0.000000 36 H 9.985163 2.498110 4.714011 4.523974 1.776346 37 H 9.041065 2.475311 4.855033 4.871367 1.774353 38 H 8.712664 4.031751 2.592360 3.460473 3.481579 39 H 10.525754 4.311674 4.524649 4.584618 3.532029 40 H 13.939624 4.492691 6.144238 4.648625 6.441879 41 H 13.001244 5.798414 6.596813 6.120343 5.549366 42 H 11.829032 4.890925 3.587054 2.544329 6.824871 43 H 6.630524 5.144577 4.654986 5.374503 5.920456 44 H 11.039421 6.955054 4.764171 5.186305 7.108648 45 H 4.580029 6.837079 5.912288 7.075746 6.696471 46 H 4.596278 5.570206 4.496083 6.015755 3.807130 47 H 2.674027 8.950321 7.709078 9.123523 8.187689 48 H 2.674470 8.045967 6.706554 8.351509 6.071928 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980839 4.814774 0.000000 39 H 3.154003 4.697135 2.411793 0.000000 40 H 4.939463 6.139853 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499770 4.298833 42 H 6.393133 7.164724 4.507248 5.345646 4.643445 43 H 6.815848 5.598353 6.650648 8.331598 9.348623 44 H 7.243030 8.325244 3.664403 4.647511 7.102015 45 H 7.999350 6.732961 7.454348 9.302735 11.181036 46 H 5.516905 4.917119 4.382983 6.004405 9.485060 47 H 9.730275 8.526068 8.819300 10.742567 13.283897 48 H 7.835185 7.195835 6.452801 8.072244 11.914011 41 42 43 44 45 41 H 0.000000 42 H 6.217982 0.000000 43 H 10.472937 7.598097 0.000000 44 H 5.773465 4.165658 9.284037 0.000000 45 H 11.648927 9.211102 2.254688 10.087659 0.000000 46 H 8.470152 7.992356 4.791068 7.437457 4.296215 47 H 13.195943 11.108701 4.702320 11.263313 2.453248 48 H 10.512129 10.143938 6.341841 8.982969 4.958535 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758338 0.0625086 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1503512997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3443 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000707 -0.000002839 -0.000001842 2 9 0.000000455 -0.000002123 -0.000000344 3 9 -0.000000293 0.000001395 0.000000419 4 8 -0.000000324 0.000001477 0.000000690 5 7 0.000000245 -0.000000901 0.000002845 6 7 -0.000000043 -0.000000246 -0.000001375 7 7 -0.000000284 0.000000377 0.000003762 8 7 0.000000065 -0.000000936 0.000005181 9 7 -0.000000353 0.000002178 -0.000000798 10 6 -0.000000112 0.000000106 0.000000155 11 6 0.000000136 -0.000000377 -0.000001523 12 6 0.000000178 -0.000001311 0.000001359 13 6 -0.000000053 0.000000397 0.000000486 14 6 -0.000000149 0.000001093 -0.000002540 15 6 0.000000275 -0.000001056 -0.000001817 16 6 0.000000256 -0.000000624 -0.000000164 17 6 -0.000000416 0.000001885 0.000000585 18 6 0.000000454 -0.000001067 -0.000001524 19 6 -0.000000021 -0.000000405 -0.000000055 20 6 -0.000000379 0.000002262 0.000000637 21 6 0.000000143 -0.000001728 0.000003814 22 6 0.000000502 -0.000002749 -0.000002049 23 6 -0.000000262 0.000001030 0.000000526 24 6 0.000000041 -0.000000468 -0.000001483 25 6 -0.000000138 0.000000268 0.000004845 26 6 0.000000273 -0.000001277 -0.000001765 27 6 -0.000000135 0.000001032 -0.000000895 28 6 0.000000228 -0.000000553 -0.000001742 29 6 -0.000000232 0.000001753 -0.000000797 30 6 -0.000000112 0.000000897 -0.000001044 31 6 -0.000000479 0.000001554 -0.000000883 32 1 0.000000269 -0.000001271 -0.000001849 33 1 0.000000244 -0.000001383 0.000001345 34 1 0.000000446 -0.000002299 0.000000996 35 1 -0.000000316 0.000001897 -0.000002276 36 1 -0.000000229 0.000001455 -0.000002561 37 1 0.000000001 0.000000647 -0.000003797 38 1 -0.000000316 0.000001389 0.000001737 39 1 -0.000000597 0.000002775 0.000000804 40 1 0.000000286 -0.000001288 -0.000000189 41 1 -0.000000695 0.000003380 0.000000948 42 1 0.000000469 -0.000002800 0.000003503 43 1 0.000000755 -0.000003587 -0.000002120 44 1 -0.000000411 0.000001166 0.000005883 45 1 0.000000561 -0.000002472 -0.000002090 46 1 -0.000000343 0.000001704 -0.000000771 47 1 0.000000270 -0.000001272 -0.000001808 48 1 -0.000000567 0.000002917 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005883 RMS 0.000001599 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 0.000000035 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 3.32D-11 DEPred=-2.45D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.63881018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62458 0.37542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 -0.00000 0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -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 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.476139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702335 2.570475 2 9 0 -3.564998 -1.114165 1.737630 3 9 0 -6.999096 -1.095566 -1.435146 4 8 0 -0.862143 0.280404 -1.255498 5 7 0 -2.126946 2.034446 0.725070 6 7 0 1.548479 -1.023542 0.234887 7 7 0 -1.823588 2.734431 -0.388047 8 7 0 -3.505501 3.733558 0.729309 9 7 0 8.645249 0.941884 -1.674425 10 6 0 -1.552604 -0.212120 -0.136554 11 6 0 -0.885705 -1.564380 0.263648 12 6 0 -1.427510 0.802200 1.023168 13 6 0 -3.028600 -0.454413 -0.474303 14 6 0 -0.803193 -2.516053 -0.930980 15 6 0 0.477800 -1.384747 0.873815 16 6 0 -3.962325 -0.889769 0.466352 17 6 0 -3.505767 -0.248704 -1.770254 18 6 0 2.649115 -0.969161 1.059427 19 6 0 -5.297604 -1.112380 0.175626 20 6 0 -4.837411 -0.458859 -2.113370 21 6 0 -3.131511 2.640545 1.374625 22 6 0 2.401410 -1.305537 2.367212 23 6 0 -5.712467 -0.887617 -1.128195 24 6 0 3.944252 -0.567406 0.492922 25 6 0 -2.680134 3.741449 -0.342086 26 6 0 5.121818 -0.587545 1.254821 27 6 0 4.012584 -0.151006 -0.844313 28 6 0 6.331144 -0.200221 0.703327 29 6 0 5.217090 0.237966 -1.407356 30 6 0 6.385645 0.216275 -0.634571 31 6 0 7.631333 0.616223 -1.208080 32 1 0 -1.529126 -2.009807 1.028760 33 1 0 -0.369367 1.031724 1.173158 34 1 0 -1.842808 0.403446 1.948683 35 1 0 -0.146164 -2.103356 -1.697940 36 1 0 -1.793761 -2.677190 -1.363961 37 1 0 -0.405026 -3.482876 -0.612470 38 1 0 -1.058663 1.234920 -1.317606 39 1 0 -2.798053 0.078631 -2.523535 40 1 0 -5.985818 -1.448916 0.941732 41 1 0 -5.195620 -0.296167 -3.123576 42 1 0 -3.545604 2.261308 2.298597 43 1 0 3.084233 -1.338167 3.204189 44 1 0 -2.700291 4.504339 -1.108303 45 1 0 5.100828 -0.914096 2.289251 46 1 0 3.102708 -0.136393 -1.433673 47 1 0 7.236274 -0.220381 1.300792 48 1 0 5.259432 0.559941 -2.442464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063952 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709491 3.119715 4.806279 7 N 5.921071 4.728922 6.523126 2.774725 1.349457 8 N 7.144562 4.951834 6.341175 4.780280 2.188015 9 N 9.346241 12.843660 15.778276 9.539579 11.090151 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661515 2.958339 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088317 6.376612 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252695 9.966286 4.387394 5.651921 19 C 6.530859 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945901 3.797042 6.067252 4.199744 1.341055 22 C 1.710911 6.002586 10.142561 5.127379 5.861581 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631322 11.124444 5.184321 6.609309 25 C 7.062643 5.355856 6.576087 4.014754 2.087749 26 C 4.699993 8.716147 12.426205 6.546971 7.726582 27 C 4.971359 8.063117 11.067898 4.911023 6.703208 28 C 6.074220 9.991933 13.530337 7.470701 8.748343 29 C 6.288585 9.425724 12.288787 6.081278 7.855536 30 C 6.761531 10.315654 13.472681 7.274620 8.810141 31 C 8.186045 11.705951 14.731980 8.500245 10.048505 32 H 2.768401 2.334406 6.068546 3.302691 4.099464 33 H 3.267977 3.890441 7.435181 2.589533 2.072515 34 H 3.397287 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946723 6.931622 2.527982 5.188052 36 H 4.785274 3.898743 5.440782 3.102747 5.164744 37 H 3.825525 4.595562 7.061006 3.845090 5.932526 38 H 5.197545 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323010 3.850848 40 H 6.934189 2.570191 2.607899 5.836986 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850917 3.421824 6.093935 4.874068 2.130738 43 H 2.446363 6.812728 11.102064 6.171100 6.684082 44 H 7.997375 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685670 12.661446 7.039112 7.961236 46 H 4.901270 7.447920 10.147239 3.990678 6.059868 47 H 6.773856 10.846989 14.522296 8.507042 9.648088 48 H 7.112381 9.906885 12.410757 6.241851 8.171047 6 7 8 9 10 6 N 0.000000 7 N 5.087361 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698810 12.696933 0.000000 10 C 3.226932 2.969654 4.486858 10.377523 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428662 1.545785 13 C 4.666531 3.410018 4.383516 11.818151 1.533410 14 C 3.019469 5.376203 7.008328 10.088761 2.549673 15 C 1.298095 4.884293 6.487266 8.866451 2.553124 16 C 5.517285 4.294068 4.653276 12.918545 2.574774 17 C 5.492391 3.693144 4.701725 12.209581 2.546597 18 C 1.376308 5.984719 7.752667 6.861462 4.433726 19 C 6.846916 5.213873 5.196278 14.214283 3.864318 20 C 6.827354 4.717729 5.237477 13.562333 3.841697 21 C 6.052011 2.196928 1.323246 12.283087 3.593648 22 C 2.313833 6.462462 7.935163 7.769894 4.806104 23 C 7.389032 5.365671 5.447593 14.484110 4.329446 24 C 2.452421 6.704194 8.605404 5.392098 5.544176 25 C 6.396812 1.322826 1.352472 11.742104 4.116343 26 C 3.741539 7.872307 9.663267 4.830548 6.828234 27 C 2.828040 6.526472 8.607423 4.831675 5.610345 28 C 4.875570 8.735156 10.594096 3.509015 7.928368 29 C 4.212728 7.539395 9.636810 3.509857 6.902628 30 C 5.068657 8.590308 10.586134 2.591064 7.965384 31 C 6.463134 9.723929 11.726054 1.162565 9.283266 32 H 3.327852 4.960025 6.081280 10.933325 2.142472 33 H 2.963546 2.729713 4.163201 9.454105 2.159293 34 H 4.058844 3.300632 3.916767 11.109283 2.193480 35 H 2.788124 5.285240 7.158649 9.303923 2.827149 36 H 4.057270 5.498995 6.957695 11.052919 2.764282 37 H 3.253079 6.381034 7.968076 10.129844 3.498754 38 H 3.782601 1.922947 4.052168 9.714891 1.932041 39 H 5.264601 3.544455 4.943679 11.507187 2.708017 40 H 7.579327 6.049204 5.749359 15.054180 4.727129 41 H 7.569096 5.295115 5.825797 13.971487 4.711786 42 H 6.403032 3.226026 2.152159 12.889635 4.002482 43 H 3.357720 7.319627 8.675945 7.741085 5.824844 44 H 7.100258 2.102367 2.149252 11.905160 4.950400 45 H 4.105067 8.272075 9.904696 5.631901 7.116562 46 H 2.446785 5.796841 7.957603 5.651584 4.833237 47 H 5.842280 9.678027 11.460627 3.491130 8.905639 48 H 4.842189 7.688836 9.846625 3.492781 7.233058 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444987 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572706 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176066 6.524920 24 C 4.937105 5.568914 7.040522 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699161 8.332882 6.603229 4.727325 27 C 5.217130 5.830155 7.057424 5.365880 4.119317 28 C 7.357796 7.829678 9.436962 7.676770 5.974429 29 C 6.579120 7.097641 8.327148 6.637421 5.504344 30 C 7.539898 8.008545 9.439466 7.696289 6.304057 31 C 8.914087 9.331436 10.738662 9.001620 7.714350 32 H 1.094437 2.813848 2.631896 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539031 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464294 41 H 5.626456 5.709689 3.426319 5.387836 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449207 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353307 6.867884 8.598613 6.913292 4.857711 46 H 4.563714 5.238311 6.214054 4.601255 3.711203 47 H 8.297502 8.728339 10.419855 8.653551 6.871319 48 H 7.042619 7.535548 8.578697 6.964319 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286967 6.822387 4.495998 4.968149 22 C 6.654567 7.289051 1.372883 8.007196 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792708 1.469597 9.263346 9.160902 25 C 4.872963 4.317714 7.249482 5.538848 5.043201 26 C 9.123305 9.148831 2.509596 10.488302 10.514158 27 C 8.115589 7.575784 2.480454 9.415101 8.945819 28 C 10.319261 10.143262 3.778282 11.676399 11.521167 29 C 9.436325 8.743956 3.759877 10.718585 10.103317 30 C 10.464982 9.967247 4.270427 11.786436 11.340178 31 C 11.810362 11.184772 5.698906 13.117170 12.547706 32 H 2.737015 3.852671 4.305994 3.966692 4.819043 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551927 3.838215 4.086937 5.570424 4.988462 36 H 3.353743 2.998930 5.341285 4.134716 3.840106 37 H 4.532377 4.627626 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668796 4.780930 7.095493 4.354111 5.341678 43 H 7.573031 8.328272 2.219346 8.915065 9.581339 44 H 5.759224 4.866044 7.954521 6.319972 5.496432 45 H 9.244690 9.539171 2.743427 10.612922 10.879287 46 H 7.354751 6.617994 2.667358 8.608580 7.975679 47 H 11.249578 11.172447 4.654133 12.615854 12.549392 48 H 9.777713 8.828050 4.627650 11.004638 10.153447 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037198 8.844633 0.000000 24 C 7.818873 2.537353 9.797079 0.000000 25 C 2.088739 7.657315 5.589388 7.946443 0.000000 26 C 8.862977 3.025483 11.097321 1.402697 9.064258 27 C 7.984644 3.773952 9.757038 1.402233 7.758603 28 C 9.902648 4.408293 12.201457 2.424119 9.891046 29 C 9.122004 4.955584 10.990909 2.424829 8.704904 30 C 10.024481 5.215433 12.158394 2.801035 9.731432 31 C 11.251981 6.620269 13.428511 4.229534 10.809410 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816512 6.126076 4.650510 3.870171 34 H 2.644789 4.594473 5.109626 6.045813 4.134127 35 H 6.391991 4.863343 5.725937 4.887793 6.513148 36 H 6.129252 5.779494 4.314442 6.389366 6.559636 37 H 6.991320 4.636313 5.930453 5.351455 7.578925 38 H 3.677035 5.657200 5.118488 5.617432 3.140621 39 H 4.676564 7.271159 3.372597 7.414516 4.264840 40 H 5.005812 8.508710 2.162030 9.979217 6.286146 41 H 5.754879 9.427749 2.144408 9.833101 5.510599 42 H 1.081211 6.934990 5.133607 8.207316 3.148502 43 H 7.603482 1.080668 9.816032 2.946977 8.462063 44 H 3.134424 8.477099 6.176308 8.510961 1.081432 45 H 9.013513 2.728765 11.340502 2.164408 9.441473 46 H 7.379933 4.038000 8.852399 2.146097 7.047730 47 H 10.755525 5.068601 13.191477 3.407417 10.804180 48 H 9.450238 5.897565 11.144742 3.408387 8.807400 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137923 8.072444 7.516553 8.388427 33 H 5.725541 4.966944 6.829003 6.204644 7.040102 34 H 7.068913 6.511057 8.290285 7.818730 8.626452 35 H 6.226405 4.672851 7.165440 5.859243 7.012558 36 H 7.684392 6.353368 8.742033 7.592895 8.706712 37 H 6.512736 5.538085 7.608097 6.788571 7.732879 38 H 6.938091 5.278479 7.794424 6.355081 7.544661 39 H 8.800235 7.018354 9.686725 8.094058 9.376964 40 H 11.145383 10.239266 12.382392 11.570174 12.582158 41 H 11.211815 9.487208 12.145809 10.566704 11.856789 42 H 9.183118 8.533660 10.303115 9.726912 10.555347 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627929 8.173409 10.343196 8.998682 10.058138 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357879 3.258344 0.000000 34 H 9.988483 2.601623 1.779663 0.000000 35 H 8.253819 3.058795 4.256965 4.739253 0.000000 36 H 9.985153 2.498109 4.714013 4.523973 1.776346 37 H 9.041042 2.475312 4.855034 4.871368 1.774353 38 H 8.712682 4.031751 2.592359 3.460473 3.481579 39 H 10.525756 4.311676 4.524649 4.584619 3.532024 40 H 13.939630 4.492692 6.144238 4.648626 6.441872 41 H 13.001242 5.798417 6.596812 6.120344 5.549358 42 H 11.829075 4.890920 3.587056 2.544329 6.824866 43 H 6.630526 5.144577 4.654979 5.374500 5.920460 44 H 11.039468 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837083 5.912268 7.075732 6.696488 46 H 4.596277 5.570201 4.496151 6.015803 3.807092 47 H 2.674027 8.950323 7.709075 9.123522 8.187697 48 H 2.674469 8.045963 6.706614 8.351555 6.071897 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154008 4.697135 2.411793 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509784 6.277782 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507246 5.345640 4.643435 43 H 6.815850 5.598357 6.650639 8.331593 9.348626 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999363 6.732982 7.454329 9.302727 11.181036 46 H 5.516876 4.917064 4.383034 6.004417 9.485071 47 H 9.730280 8.526073 8.819291 10.742561 13.283898 48 H 7.835159 7.195786 6.452846 8.072255 11.914022 41 42 43 44 45 41 H 0.000000 42 H 6.217973 0.000000 43 H 10.472934 7.598097 0.000000 44 H 5.773461 4.165658 9.284028 0.000000 45 H 11.648921 9.211084 2.254684 10.087629 0.000000 46 H 8.470156 7.992426 4.791071 7.437544 4.296215 47 H 13.195937 11.108704 4.702319 11.263305 2.453247 48 H 10.512133 10.144011 6.341844 8.983064 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500770858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2613. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2150 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2744 1987. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002947 -0.000001964 2 9 0.000000412 -0.000002113 -0.000000429 3 9 -0.000000347 0.000001383 0.000000422 4 8 -0.000000268 0.000001365 0.000000613 5 7 0.000000034 -0.000001009 0.000003094 6 7 0.000000168 -0.000000217 -0.000001411 7 7 -0.000000078 0.000000340 0.000003507 8 7 0.000000206 -0.000001108 0.000005122 9 7 -0.000000452 0.000002165 -0.000000768 10 6 -0.000000084 0.000000043 0.000000190 11 6 0.000000062 -0.000000342 -0.000001501 12 6 0.000000216 -0.000001271 0.000001312 13 6 -0.000000165 0.000000407 0.000000291 14 6 -0.000000139 0.000001012 -0.000002594 15 6 0.000000275 -0.000001008 -0.000001606 16 6 0.000000199 -0.000000668 -0.000000014 17 6 -0.000000327 0.000001877 0.000000687 18 6 0.000000226 -0.000001152 -0.000001606 19 6 0.000000135 -0.000000391 0.000000081 20 6 -0.000000446 0.000002250 0.000000627 21 6 0.000000173 -0.000001555 0.000003766 22 6 0.000000600 -0.000002652 -0.000001986 23 6 -0.000000227 0.000001075 0.000000418 24 6 0.000000133 -0.000000470 -0.000001421 25 6 -0.000000407 0.000000436 0.000005095 26 6 0.000000258 -0.000001308 -0.000001757 27 6 -0.000000215 0.000001063 -0.000000941 28 6 0.000000139 -0.000000684 -0.000001424 29 6 -0.000000456 0.000001767 -0.000000889 30 6 -0.000000215 0.000000886 -0.000001062 31 6 -0.000000045 0.000001675 -0.000001051 32 1 0.000000308 -0.000001249 -0.000001847 33 1 0.000000267 -0.000001363 0.000001366 34 1 0.000000430 -0.000002306 0.000000979 35 1 -0.000000310 0.000001915 -0.000002273 36 1 -0.000000216 0.000001479 -0.000002547 37 1 -0.000000021 0.000000660 -0.000003784 38 1 -0.000000345 0.000001473 0.000001749 39 1 -0.000000577 0.000002766 0.000000814 40 1 0.000000253 -0.000001292 -0.000000197 41 1 -0.000000710 0.000003377 0.000000927 42 1 0.000000485 -0.000002763 0.000003458 43 1 0.000000757 -0.000003585 -0.000002143 44 1 -0.000000372 0.000001119 0.000005866 45 1 0.000000564 -0.000002485 -0.000002126 46 1 -0.000000309 0.000001728 -0.000000758 47 1 0.000000336 -0.000001283 -0.000001806 48 1 -0.000000555 0.000002963 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000001600 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 0.000000036 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= -6.78D-11 DEPred=-9.48D-12 R= 7.15D+00 Trust test= 7.15D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.81004760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00001 0.00001 -3.13137 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00001 -0.00001 3.13329 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D120 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.635034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702368 2.570473 2 9 0 -3.564992 -1.114137 1.737645 3 9 0 -6.999108 -1.095558 -1.435111 4 8 0 -0.862145 0.280370 -1.255519 5 7 0 -2.126922 2.034448 0.725036 6 7 0 1.548472 -1.023548 0.234892 7 7 0 -1.823568 2.734415 -0.388095 8 7 0 -3.505457 3.733576 0.729267 9 7 0 8.645227 0.941958 -1.674396 10 6 0 -1.552602 -0.212134 -0.136564 11 6 0 -0.885711 -1.564393 0.263652 12 6 0 -1.427493 0.802200 1.023145 13 6 0 -3.028602 -0.454421 -0.474301 14 6 0 -0.803204 -2.516079 -0.930965 15 6 0 0.477796 -1.384762 0.873818 16 6 0 -3.962325 -0.889756 0.466366 17 6 0 -3.505774 -0.248728 -1.770251 18 6 0 2.649110 -0.969175 1.059430 19 6 0 -5.297607 -1.112361 0.175652 20 6 0 -4.837422 -0.458878 -2.113357 21 6 0 -3.131472 2.640567 1.374595 22 6 0 2.401409 -1.305565 2.367212 23 6 0 -5.712475 -0.887614 -1.128171 24 6 0 3.944243 -0.567406 0.492928 25 6 0 -2.680102 3.741443 -0.342137 26 6 0 5.121824 -0.587624 1.254804 27 6 0 4.012558 -0.150911 -0.844278 28 6 0 6.331147 -0.200281 0.703315 29 6 0 5.217061 0.238080 -1.407315 30 6 0 6.385630 0.216312 -0.634553 31 6 0 7.631315 0.616280 -1.208056 32 1 0 -1.529134 -2.009809 1.028769 33 1 0 -0.369347 1.031718 1.173126 34 1 0 -1.842789 0.403460 1.948667 35 1 0 -0.146169 -2.103395 -1.697928 36 1 0 -1.793772 -2.677212 -1.363947 37 1 0 -0.405046 -3.482902 -0.612445 38 1 0 -1.058660 1.234887 -1.317638 39 1 0 -2.798062 0.078591 -2.523541 40 1 0 -5.985819 -1.448881 0.941765 41 1 0 -5.195635 -0.296199 -3.123564 42 1 0 -3.545559 2.261349 2.298576 43 1 0 3.084233 -1.338196 3.204188 44 1 0 -2.700258 4.504322 -1.108365 45 1 0 5.100847 -0.914257 2.289208 46 1 0 3.102672 -0.136239 -1.433620 47 1 0 7.236288 -0.220504 1.300762 48 1 0 5.259389 0.560130 -2.442400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600784 4.267208 6.291880 0.000000 5 N 5.063976 3.606524 6.180726 2.932413 0.000000 6 N 2.560063 5.330478 8.709490 3.119712 4.806256 7 N 5.921098 4.728919 6.523125 2.774724 1.349458 8 N 7.144585 4.951836 6.341188 4.780283 2.188015 9 N 9.346240 12.843637 15.778275 9.539564 11.090085 10 C 3.853442 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661537 2.958338 6.378668 2.405043 1.447931 13 C 5.010278 2.369735 4.135110 2.417387 2.906184 14 C 3.915791 4.088325 6.376619 2.815837 5.020146 15 C 1.747397 4.142894 7.830638 3.016982 4.300894 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250059 3.613555 3.610100 2.744753 3.652476 18 C 2.535534 6.252684 9.966284 4.387398 5.651907 19 C 6.530856 2.332762 2.343063 4.864286 4.500831 20 C 7.395906 4.108364 2.353352 4.133425 4.649727 21 C 5.945922 3.797045 6.067264 4.199747 1.341055 22 C 1.710912 6.002578 10.142558 5.127392 5.861588 23 C 7.490147 3.588300 1.338984 4.990602 4.982873 24 C 3.976183 7.631308 11.124443 5.184319 6.609279 25 C 7.062669 5.355855 6.576092 4.014755 2.087750 26 C 4.699992 8.716142 12.426208 6.546985 7.726593 27 C 4.971358 8.063089 11.067892 4.910993 6.703115 28 C 6.074218 9.991924 13.530339 7.470709 8.748337 29 C 6.288584 9.425695 12.288782 6.081248 7.855440 30 C 6.761530 10.315634 13.472680 7.274609 8.810087 31 C 8.186044 11.705930 14.731980 8.500232 10.048444 32 H 2.768399 2.334406 6.068540 3.302691 4.099466 33 H 3.268006 3.890439 7.435182 2.589534 2.072515 34 H 3.397304 2.305128 6.347017 3.353151 2.058671 35 H 4.379782 4.946731 6.931637 2.527981 5.188052 36 H 4.785265 3.898756 5.440792 3.102738 5.164744 37 H 3.825506 4.595567 7.061009 3.845089 5.932527 38 H 5.197567 4.597213 6.382296 0.976513 2.439876 39 H 6.458077 4.490934 4.495786 2.323010 3.850852 40 H 6.934184 2.570191 2.607898 5.836987 5.203042 41 H 8.351364 5.192241 2.596606 4.754068 5.446158 42 H 5.850934 3.421830 6.093952 4.874072 2.130738 43 H 2.446364 6.812720 11.102061 6.171114 6.684090 44 H 7.997401 6.357249 7.067215 4.608913 3.128953 45 H 4.430972 8.685674 12.661450 7.039140 7.961290 46 H 4.901269 7.447882 10.147229 3.990621 6.059730 47 H 6.773855 10.846986 14.522301 8.507059 9.648107 48 H 7.112379 9.906849 12.410749 6.241805 8.170915 6 7 8 9 10 6 N 0.000000 7 N 5.087342 0.000000 8 N 6.958220 2.252903 0.000000 9 N 7.607400 10.698745 12.696844 0.000000 10 C 3.226923 2.969653 4.486862 10.377503 0.000000 11 C 2.493709 4.447933 5.928604 10.043735 1.559975 12 C 3.579255 2.425268 3.605171 10.428612 1.545785 13 C 4.666526 3.410016 4.383524 11.818138 1.533410 14 C 3.019478 5.376201 7.008333 10.088784 2.549673 15 C 1.298095 4.884293 6.487263 8.866451 2.553124 16 C 5.517279 4.294066 4.653283 12.918530 2.574774 17 C 5.492390 3.693144 4.701737 12.209576 2.546597 18 C 1.376308 5.984710 7.752649 6.861462 4.433722 19 C 6.846912 5.213870 5.196287 14.214272 3.864318 20 C 6.827354 4.717729 5.237491 13.562332 3.841697 21 C 6.051986 2.196928 1.323246 12.283007 3.593652 22 C 2.313833 6.462475 7.935166 7.769892 4.806109 23 C 7.389031 5.365669 5.447605 14.484106 4.329447 24 C 2.452421 6.704168 8.605367 5.392098 5.544167 25 C 6.396792 1.322826 1.352472 11.742024 4.116344 26 C 3.741536 7.872327 9.663278 4.830549 6.828240 27 C 2.828043 6.526376 8.607313 4.831675 5.610313 28 C 4.875568 8.735158 10.594087 3.509015 7.928369 29 C 4.212730 7.539294 9.636690 3.509858 6.902596 30 C 5.068657 8.590257 10.586064 2.591065 7.965368 31 C 6.463135 9.723870 11.725973 1.162565 9.283248 32 H 3.327853 4.960025 6.081284 10.933328 2.142472 33 H 2.963517 2.729715 4.163199 9.454046 2.159292 34 H 4.058821 3.300632 3.916767 11.109233 2.193479 35 H 2.788130 5.285238 7.158654 9.303945 2.827151 36 H 4.057276 5.498990 6.957702 11.052940 2.764280 37 H 3.253096 6.381032 7.968080 10.129885 3.498754 38 H 3.782593 1.922946 4.052170 9.714860 1.932041 39 H 5.264601 3.544457 4.943692 11.507186 2.708017 40 H 7.579322 6.049201 5.749366 15.054167 4.727130 41 H 7.569098 5.295115 5.825813 13.971492 4.711786 42 H 6.403006 3.226026 2.152159 12.889552 4.002487 43 H 3.357720 7.319643 8.675950 7.741081 5.824850 44 H 7.100239 2.102367 2.149253 11.905078 4.950401 45 H 4.105061 8.272139 9.904758 5.631902 7.116581 46 H 2.446791 5.796690 7.957444 5.651584 4.833186 47 H 5.842278 9.678056 11.460647 3.491130 8.905647 48 H 4.842193 7.688691 9.846459 3.492781 7.233014 11 12 13 14 15 11 C 0.000000 12 C 2.543840 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067796 0.000000 15 C 1.504566 2.904347 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818050 4.486170 17 C 3.568259 3.636862 1.396242 3.626178 4.914316 18 C 3.671853 4.444972 5.903704 4.274699 2.218506 19 C 4.435866 4.400179 2.450246 4.836806 5.823823 20 C 4.742190 4.801622 2.440974 4.680282 6.167010 21 C 4.894827 2.531137 3.606653 6.109619 5.429629 22 C 3.911152 4.572711 6.187379 4.755298 2.436552 23 C 5.068813 5.083769 2.796136 5.176073 6.524919 24 C 4.937105 5.568887 7.040517 5.325697 3.581816 25 C 5.633713 3.474503 4.212386 6.559424 6.142381 26 C 6.166598 6.699167 8.332886 6.603217 4.727323 27 C 5.217133 5.830081 7.057403 5.365920 4.119319 28 C 7.357794 7.829671 9.436963 7.676767 5.974428 29 C 6.579123 7.097568 8.327127 6.637461 5.504346 30 C 7.539899 8.008503 9.439456 7.696307 6.304056 31 C 8.914089 9.331389 10.738651 9.001642 7.714350 32 H 1.094437 2.813851 2.631892 2.150313 2.107714 33 H 2.798851 1.093089 3.463273 4.147564 2.578102 34 H 2.761833 1.089980 2.830704 4.230452 3.120602 35 H 2.164542 4.181927 3.539040 1.090978 2.742197 36 H 2.170719 4.235408 2.693896 1.093007 3.440646 37 H 2.163160 4.699219 4.009218 1.093038 2.718562 38 H 3.219683 2.408842 2.728672 3.779486 3.745095 39 H 3.758316 3.870537 2.129938 3.639790 4.941123 40 H 5.146289 5.084519 3.426270 5.612979 6.464290 41 H 5.626456 5.709691 3.426319 5.387839 7.025087 42 H 5.084487 2.870896 3.915545 6.385473 5.613505 43 H 4.945541 5.449213 7.188818 5.796471 3.496614 44 H 6.481074 4.457462 5.009888 7.274360 6.979283 45 H 6.353300 6.867923 8.598626 6.913259 4.857705 46 H 4.563721 5.238201 6.214021 4.601321 3.711206 47 H 8.297499 8.728350 10.419862 8.653537 6.871317 48 H 7.042625 7.535449 8.578667 6.964376 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638456 6.812396 0.000000 19 C 1.384575 2.782637 7.996992 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738767 4.286978 6.822367 4.496007 4.968162 22 C 6.654564 7.289055 1.372883 8.007192 8.555294 23 C 2.367611 2.385367 8.643400 1.386571 1.385686 24 C 7.913181 7.792708 1.469597 9.263339 9.160903 25 C 4.872964 4.317720 7.249470 5.538849 5.043208 26 C 9.123304 9.148839 2.509595 10.488302 10.514165 27 C 8.115568 7.575772 2.480454 9.415085 8.945812 28 C 10.319258 10.143268 3.778282 11.676397 11.521174 29 C 9.436303 8.743944 3.759876 10.718569 10.103310 30 C 10.464969 9.967244 4.270426 11.786426 11.340178 31 C 11.810348 11.184769 5.698906 13.117159 12.547706 32 H 2.737012 3.852665 4.305993 3.966688 4.819037 33 H 4.135342 4.487781 3.623201 5.466239 5.743390 34 H 2.891722 4.125678 4.780379 4.168580 5.119716 35 H 4.551937 3.838225 4.086938 5.570437 4.988474 36 H 3.353754 2.998928 5.341287 4.134729 3.840108 37 H 4.532381 4.627626 4.294399 5.493425 5.571662 38 H 4.015974 2.897299 4.925027 5.070322 4.216758 39 H 3.351529 1.084177 6.603574 3.866747 2.148514 40 H 2.152477 3.866009 8.649044 1.083426 3.410674 41 H 3.842000 2.165488 8.915737 3.400197 1.084112 42 H 3.668808 4.780944 7.095469 4.354125 5.341694 43 H 7.573028 8.328276 2.219346 8.915060 9.581342 44 H 5.759224 4.866049 7.954511 6.319972 5.496438 45 H 9.244697 9.539185 2.743425 10.612926 10.879298 46 H 7.354720 6.617970 2.667358 8.608557 7.975665 47 H 11.249580 11.172458 4.654133 12.615855 12.549402 48 H 9.777684 8.828031 4.627651 11.004617 10.153435 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037209 8.844632 0.000000 24 C 7.818835 2.537352 9.797077 0.000000 25 C 2.088739 7.657325 5.589392 7.946413 0.000000 26 C 8.862983 3.025483 11.097324 1.402697 9.064276 27 C 7.984542 3.773950 9.757029 1.402233 7.758497 28 C 9.902635 4.408292 12.201459 2.424119 9.891045 29 C 9.121895 4.955582 10.990900 2.424829 8.704789 30 C 10.024416 5.215431 12.158391 2.801035 9.731370 31 C 11.251906 6.620267 13.428508 4.229534 10.809338 32 H 4.930829 4.211479 4.838601 5.685553 6.023372 33 H 3.202861 3.816520 6.126077 4.650477 3.870171 34 H 2.644789 4.594471 5.109626 6.045784 4.134127 35 H 6.391996 4.863337 5.725951 4.887800 6.513150 36 H 6.129260 5.779491 4.314451 6.389373 6.559635 37 H 6.991324 4.636307 5.930456 5.351475 7.578926 38 H 3.677037 5.657215 5.118487 5.617424 3.140621 39 H 4.676575 7.271166 3.372597 7.414519 4.264848 40 H 5.005820 8.508704 2.162030 9.979208 6.286147 41 H 5.754893 9.427753 2.144408 9.833105 5.510607 42 H 1.081211 6.934985 5.133623 8.207275 3.148501 43 H 7.603483 1.080668 9.816030 2.946975 8.462075 44 H 3.134424 8.477112 6.176311 8.510933 1.081432 45 H 9.013566 2.728767 11.340508 2.164407 9.441541 46 H 7.379788 4.037996 8.852383 2.146098 7.047569 47 H 10.755539 5.068602 13.191483 3.407417 10.804209 48 H 9.450091 5.897562 11.144729 3.408387 8.807235 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788859 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805067 6.137928 8.072442 7.516559 8.388429 33 H 5.725548 4.966853 6.828994 6.204554 7.040050 34 H 7.068913 6.510988 8.290274 7.818661 8.626409 35 H 6.226390 4.672893 7.165433 5.859283 7.012575 36 H 7.684381 6.353403 8.742029 7.592931 8.706728 37 H 6.512722 5.538153 7.608096 6.788639 7.732914 38 H 6.938111 5.278424 7.794434 6.355024 7.544637 39 H 8.800246 7.018344 9.686735 8.094047 9.376964 40 H 11.145380 10.239250 12.382387 11.570158 12.582146 41 H 11.211824 9.487206 12.145818 10.566703 11.856793 42 H 9.183117 8.533561 10.303096 9.726806 10.555280 43 H 2.918087 4.319897 4.253429 5.319733 5.296381 44 H 9.627952 8.173301 10.343198 8.998563 10.058076 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872163 2.147429 3.397148 47 H 2.146590 3.872786 1.084727 3.408996 2.158673 48 H 3.873704 2.148060 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788439 0.000000 33 H 8.357823 3.258347 0.000000 34 H 9.988435 2.601626 1.779663 0.000000 35 H 8.253839 3.058795 4.256958 4.739251 0.000000 36 H 9.985172 2.498110 4.714010 4.523976 1.776346 37 H 9.041081 2.475311 4.855032 4.871367 1.774353 38 H 8.712654 4.031751 2.592360 3.460473 3.481578 39 H 10.525755 4.311671 4.524650 4.584619 3.532031 40 H 13.939619 4.492689 6.144237 4.648625 6.441885 41 H 13.001247 5.798410 6.596814 6.120345 5.549370 42 H 11.828999 4.890927 3.587053 2.544329 6.824873 43 H 6.630522 5.144577 4.654989 5.374500 5.920454 44 H 11.039394 6.955054 4.764171 5.186305 7.108649 45 H 4.580029 6.837074 5.912316 7.075763 6.696452 46 H 4.596278 5.570210 4.496017 6.015707 3.807168 47 H 2.674027 8.950319 7.709088 9.123528 8.187679 48 H 2.674470 8.045971 6.706497 8.351464 6.071958 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.980836 4.814773 0.000000 39 H 3.153999 4.697132 2.411793 0.000000 40 H 4.939470 6.139857 6.048505 4.950082 0.000000 41 H 4.509784 6.277782 4.766567 2.499770 4.298833 42 H 6.393139 7.164725 4.507249 5.345653 4.643448 43 H 6.815847 5.598350 6.650656 8.331601 9.348618 44 H 7.243029 8.325244 3.664403 4.647514 7.102012 45 H 7.999332 6.732932 7.454373 9.302745 11.181037 46 H 5.516934 4.917170 4.382935 6.004394 9.485049 47 H 9.730266 8.526053 8.819316 10.742576 13.283897 48 H 7.835211 7.195879 6.452761 8.072236 11.914001 41 42 43 44 45 41 H 0.000000 42 H 6.217990 0.000000 43 H 10.472938 7.598092 0.000000 44 H 5.773468 4.165658 9.284044 0.000000 45 H 11.648933 9.211129 2.254693 10.087702 0.000000 46 H 8.470147 7.992289 4.791065 7.437379 4.296214 47 H 13.195950 11.108710 4.702321 11.263340 2.453249 48 H 10.512128 10.143871 6.341837 8.982889 4.958535 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.480726 4.304507 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758337 0.0625087 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1507036251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2310 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3145 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002848 -0.000001899 2 9 0.000000483 -0.000002146 -0.000000216 3 9 -0.000000227 0.000001407 0.000000435 4 8 -0.000000319 0.000001478 0.000000668 5 7 0.000000185 -0.000000750 0.000002749 6 7 -0.000000153 -0.000000290 -0.000001389 7 7 -0.000000304 0.000000401 0.000003798 8 7 -0.000000127 -0.000000862 0.000005309 9 7 -0.000000385 0.000002157 -0.000000792 10 6 -0.000000059 0.000000141 0.000000234 11 6 0.000000166 -0.000000386 -0.000001519 12 6 0.000000204 -0.000001311 0.000001372 13 6 0.000000047 0.000000412 0.000000438 14 6 -0.000000134 0.000001099 -0.000002548 15 6 0.000000250 -0.000001013 -0.000001825 16 6 0.000000163 -0.000000638 -0.000000215 17 6 -0.000000482 0.000001898 0.000000506 18 6 0.000000503 -0.000001065 -0.000001544 19 6 -0.000000131 -0.000000408 -0.000000146 20 6 -0.000000421 0.000002240 0.000000693 21 6 0.000000218 -0.000001884 0.000003884 22 6 0.000000471 -0.000002750 -0.000001956 23 6 -0.000000220 0.000001033 0.000000536 24 6 0.000000067 -0.000000458 -0.000001507 25 6 0.000000110 0.000000103 0.000004719 26 6 0.000000298 -0.000001265 -0.000001740 27 6 -0.000000130 0.000001035 -0.000000930 28 6 0.000000236 -0.000000521 -0.000001799 29 6 -0.000000163 0.000001739 -0.000000758 30 6 -0.000000117 0.000000901 -0.000001072 31 6 -0.000000499 0.000001555 -0.000000862 32 1 0.000000274 -0.000001278 -0.000001844 33 1 0.000000199 -0.000001395 0.000001341 34 1 0.000000452 -0.000002290 0.000000994 35 1 -0.000000328 0.000001887 -0.000002271 36 1 -0.000000228 0.000001456 -0.000002561 37 1 -0.000000006 0.000000653 -0.000003805 38 1 -0.000000314 0.000001378 0.000001738 39 1 -0.000000597 0.000002779 0.000000817 40 1 0.000000310 -0.000001288 -0.000000185 41 1 -0.000000683 0.000003381 0.000000965 42 1 0.000000441 -0.000002784 0.000003514 43 1 0.000000783 -0.000003586 -0.000002109 44 1 -0.000000433 0.000001221 0.000005854 45 1 0.000000555 -0.000002466 -0.000002073 46 1 -0.000000346 0.000001697 -0.000000779 47 1 0.000000266 -0.000001269 -0.000001796 48 1 -0.000000577 0.000002902 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005854 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000053 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= 8.19D-11 DEPred=-1.64D-11 R=-5.01D+00 Trust test=-5.01D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.71393484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38077 0.61923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60084 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77713 0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 -0.00000 0.00000 -0.00000 2.69947 A1 1.56347 0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87371 0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96923 -0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 0.00000 1.89554 A25 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.02983 -0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 -0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12375 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 -0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 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2.10987 A73 2.07317 -0.00000 -0.00000 0.00000 -0.00000 2.07317 A74 2.10014 0.00000 -0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 0.00000 2.09106 A76 2.09934 -0.00000 -0.00000 0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 -0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 -0.00000 0.00000 2.09051 A79 2.10025 -0.00000 -0.00000 0.00000 -0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 0.00000 2.09243 A81 2.09255 0.00000 -0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 -0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 -0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13421 0.00000 0.00000 -0.00000 0.00000 3.13422 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 -0.00000 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-0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.799849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702341 2.570476 2 9 0 -3.564997 -1.114154 1.737635 3 9 0 -6.999099 -1.095566 -1.435136 4 8 0 -0.862144 0.280394 -1.255504 5 7 0 -2.126940 2.034447 0.725059 6 7 0 1.548477 -1.023543 0.234889 7 7 0 -1.823584 2.734427 -0.388063 8 7 0 -3.505491 3.733562 0.729295 9 7 0 8.645243 0.941905 -1.674416 10 6 0 -1.552603 -0.212123 -0.136557 11 6 0 -0.885706 -1.564383 0.263650 12 6 0 -1.427505 0.802202 1.023161 13 6 0 -3.028601 -0.454415 -0.474302 14 6 0 -0.803196 -2.516060 -0.930974 15 6 0 0.477799 -1.384750 0.873817 16 6 0 -3.962325 -0.889764 0.466356 17 6 0 -3.505768 -0.248712 -1.770253 18 6 0 2.649114 -0.969164 1.059429 19 6 0 -5.297605 -1.112374 0.175634 20 6 0 -4.837413 -0.458867 -2.113366 21 6 0 -3.131501 2.640551 1.374615 22 6 0 2.401410 -1.305543 2.367213 23 6 0 -5.712469 -0.887617 -1.128188 24 6 0 3.944250 -0.567406 0.492924 25 6 0 -2.680127 3.741447 -0.342103 26 6 0 5.121822 -0.587577 1.254814 27 6 0 4.012575 -0.150970 -0.844300 28 6 0 6.331147 -0.200247 0.703321 29 6 0 5.217081 0.238007 -1.407341 30 6 0 6.385641 0.216285 -0.634566 31 6 0 7.631328 0.616239 -1.208073 32 1 0 -1.529128 -2.009806 1.028764 33 1 0 -0.369361 1.031724 1.173148 34 1 0 -1.842802 0.403451 1.948678 35 1 0 -0.146165 -2.103368 -1.697935 36 1 0 -1.793764 -2.677198 -1.363955 37 1 0 -0.405031 -3.482883 -0.612461 38 1 0 -1.058663 1.234910 -1.317616 39 1 0 -2.798056 0.078617 -2.523537 40 1 0 -5.985818 -1.448905 0.941742 41 1 0 -5.195623 -0.296180 -3.123573 42 1 0 -3.545592 2.261320 2.298589 43 1 0 3.084233 -1.338171 3.204190 44 1 0 -2.700284 4.504333 -1.108324 45 1 0 5.100836 -0.914159 2.289233 46 1 0 3.102695 -0.136334 -1.433653 47 1 0 7.236281 -0.220433 1.300779 48 1 0 5.259417 0.560011 -2.442441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600772 4.267208 6.291880 0.000000 5 N 5.063958 3.606523 6.180725 2.932413 0.000000 6 N 2.560063 5.330485 8.709491 3.119714 4.806273 7 N 5.921078 4.728920 6.523125 2.774725 1.349457 8 N 7.144568 4.951832 6.341178 4.780280 2.188015 9 N 9.346241 12.843654 15.778276 9.539575 11.090133 10 C 3.853433 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661521 2.958338 6.378668 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906182 14 C 3.915800 4.088320 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830638 3.016978 4.300896 16 C 5.223974 1.350692 3.588875 3.734327 3.462164 17 C 6.250055 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252692 9.966285 4.387395 5.651918 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395905 4.108364 2.353352 4.133425 4.649725 21 C 5.945906 3.797040 6.067255 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127383 5.861583 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631318 11.124444 5.184321 6.609302 25 C 7.062650 5.355853 6.576088 4.014755 2.087750 26 C 4.699992 8.716147 12.426206 6.546977 7.726590 27 C 4.971359 8.063108 11.067896 4.911013 6.703177 28 C 6.074219 9.991931 13.530338 7.470705 8.748346 29 C 6.288585 9.425715 12.288785 6.081268 7.855505 30 C 6.761531 10.315648 13.472681 7.274617 8.810126 31 C 8.186045 11.705945 14.731980 8.500242 10.048488 32 H 2.768401 2.334407 6.068544 3.302691 4.099464 33 H 3.267985 3.890440 7.435182 2.589533 2.072515 34 H 3.397290 2.305129 6.347019 3.353151 2.058671 35 H 4.379790 4.946726 6.931625 2.527981 5.188052 36 H 4.785272 3.898747 5.440785 3.102745 5.164744 37 H 3.825520 4.595565 7.061007 3.845089 5.932526 38 H 5.197551 4.597213 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323010 3.850850 40 H 6.934188 2.570191 2.607899 5.836986 5.203041 41 H 8.351362 5.192241 2.596606 4.754068 5.446155 42 H 5.850921 3.421823 6.093939 4.874069 2.130738 43 H 2.446363 6.812726 11.102063 6.171103 6.684084 44 H 7.997382 6.357248 7.067211 4.608913 3.128953 45 H 4.430973 8.685674 12.661448 7.039123 7.961261 46 H 4.901270 7.447907 10.147235 3.990657 6.059819 47 H 6.773856 10.846990 14.522298 8.507050 9.648101 48 H 7.112380 9.906874 12.410754 6.241835 8.171003 6 7 8 9 10 6 N 0.000000 7 N 5.087357 0.000000 8 N 6.958238 2.252903 0.000000 9 N 7.607399 10.698793 12.696910 0.000000 10 C 3.226929 2.969654 4.486859 10.377517 0.000000 11 C 2.493709 4.447933 5.928602 10.043734 1.559976 12 C 3.579271 2.425268 3.605171 10.428648 1.545785 13 C 4.666530 3.410017 4.383517 11.818148 1.533410 14 C 3.019471 5.376203 7.008329 10.088767 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294066 4.653276 12.918541 2.574774 17 C 5.492391 3.693144 4.701728 12.209580 2.546597 18 C 1.376308 5.984717 7.752663 6.861462 4.433725 19 C 6.846915 5.213871 5.196279 14.214280 3.864318 20 C 6.827354 4.717729 5.237480 13.562333 3.841697 21 C 6.052005 2.196928 1.323246 12.283066 3.593649 22 C 2.313833 6.462466 7.935164 7.769893 4.806106 23 C 7.389032 5.365670 5.447595 14.484109 4.329446 24 C 2.452421 6.704188 8.605395 5.392099 5.544174 25 C 6.396808 1.322826 1.352472 11.742083 4.116343 26 C 3.741538 7.872319 9.663278 4.830549 6.828238 27 C 2.828041 6.526440 8.607387 4.831675 5.610335 28 C 4.875569 8.735162 10.594101 3.509015 7.928370 29 C 4.212729 7.539363 9.636772 3.509858 6.902618 30 C 5.068657 8.590295 10.586116 2.591064 7.965380 31 C 6.463134 9.723914 11.726033 1.162565 9.283261 32 H 3.327853 4.960025 6.081281 10.933326 2.142472 33 H 2.963538 2.729714 4.163201 9.454088 2.159292 34 H 4.058837 3.300632 3.916767 11.109268 2.193480 35 H 2.788125 5.285239 7.158649 9.303929 2.827150 36 H 4.057271 5.498994 6.957697 11.052925 2.764282 37 H 3.253083 6.381034 7.968077 10.129855 3.498754 38 H 3.782600 1.922947 4.052169 9.714883 1.932041 39 H 5.264601 3.544456 4.943683 11.507187 2.708017 40 H 7.579326 6.049202 5.749359 15.054176 4.727129 41 H 7.569096 5.295115 5.825801 13.971489 4.711786 42 H 6.403025 3.226026 2.152159 12.889612 4.002482 43 H 3.357720 7.319631 8.675946 7.741084 5.824846 44 H 7.100254 2.102367 2.149253 11.905140 4.950400 45 H 4.105064 8.272103 9.904725 5.631901 7.116570 46 H 2.446787 5.796788 7.957547 5.651584 4.833219 47 H 5.842279 9.678044 11.460643 3.491130 8.905644 48 H 4.842191 7.688788 9.846570 3.492782 7.233043 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444983 5.903706 4.274697 2.218506 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742190 4.801622 2.440974 4.680279 6.167009 21 C 4.894825 2.531137 3.606647 6.109614 5.429631 22 C 3.911152 4.572707 6.187378 4.755301 2.436552 23 C 5.068813 5.083769 2.796136 5.176068 6.524920 24 C 4.937105 5.568907 7.040521 5.325690 3.581816 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166600 6.699166 8.332884 6.603223 4.727324 27 C 5.217131 5.830130 7.057417 5.365894 4.119318 28 C 7.357795 7.829679 9.436963 7.676767 5.974429 29 C 6.579121 7.097617 8.327141 6.637435 5.504345 30 C 7.539898 8.008533 9.439464 7.696294 6.304057 31 C 8.914088 9.331423 10.738660 9.001626 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230452 3.120606 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235409 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758316 3.870536 2.129939 3.639790 4.941121 40 H 5.146288 5.084519 3.426270 5.612973 6.464293 41 H 5.626456 5.709690 3.426319 5.387836 7.025086 42 H 5.084484 2.870895 3.915537 6.385466 5.613509 43 H 4.945540 5.449208 7.188816 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353304 6.867902 8.598619 6.913278 4.857709 46 H 4.563717 5.238272 6.214042 4.601279 3.711204 47 H 8.297501 8.728347 10.419859 8.653544 6.871318 48 H 7.042622 7.535514 8.578687 6.964339 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812395 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286970 6.822382 4.495999 4.968152 22 C 6.654566 7.289052 1.372883 8.007195 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913188 7.792708 1.469597 9.263344 9.160902 25 C 4.872961 4.317715 7.249480 5.538846 5.043202 26 C 9.123306 9.148834 2.509596 10.488303 10.514161 27 C 8.115582 7.575779 2.480454 9.415095 8.945816 28 C 10.319261 10.143265 3.778282 11.676399 11.521170 29 C 9.436318 8.743952 3.759876 10.718580 10.103314 30 C 10.464979 9.967246 4.270427 11.786433 11.340178 31 C 11.810358 11.184771 5.698906 13.117167 12.547706 32 H 2.737014 3.852669 4.305993 3.966691 4.819041 33 H 4.135343 4.487781 3.623214 5.466240 5.743390 34 H 2.891723 4.125679 4.780392 4.168582 5.119716 35 H 4.551930 3.838217 4.086938 5.570427 4.988464 36 H 3.353746 2.998929 5.341285 4.134720 3.840106 37 H 4.532379 4.627626 4.294391 5.493423 5.571661 38 H 4.015974 2.897299 4.925027 5.070322 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668798 4.780934 7.095487 4.354113 5.341682 43 H 7.573030 8.328273 2.219346 8.915063 9.581340 44 H 5.759223 4.866045 7.954519 6.319970 5.496433 45 H 9.244694 9.539177 2.743426 10.612925 10.879292 46 H 7.354740 6.617985 2.667358 8.608572 7.975673 47 H 11.249580 11.172451 4.654133 12.615856 12.549396 48 H 9.777703 8.828043 4.627650 11.004631 10.153442 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037201 8.844632 0.000000 24 C 7.818863 2.537353 9.797079 0.000000 25 C 2.088739 7.657318 5.589388 7.946437 0.000000 26 C 8.862985 3.025483 11.097323 1.402697 9.064271 27 C 7.984611 3.773951 9.757035 1.402233 7.758568 28 C 9.902650 4.408293 12.201458 2.424119 9.891053 29 C 9.121969 4.955583 10.990906 2.424829 8.704867 30 C 10.024464 5.215432 12.158393 2.801035 9.731416 31 C 11.251961 6.620269 13.428510 4.229534 10.809392 32 H 4.930825 4.211480 4.838604 5.685552 6.023370 33 H 3.202863 3.816514 6.126077 4.650501 3.870171 34 H 2.644789 4.594472 5.109627 6.045805 4.134127 35 H 6.391992 4.863342 5.725941 4.887795 6.513148 36 H 6.129254 5.779493 4.314444 6.389368 6.559636 37 H 6.991321 4.636311 5.930454 5.351460 7.578925 38 H 3.677036 5.657205 5.118488 5.617431 3.140621 39 H 4.676567 7.271161 3.372597 7.414517 4.264843 40 H 5.005812 8.508708 2.162030 9.979215 6.286144 41 H 5.754883 9.427749 2.144408 9.833102 5.510601 42 H 1.081211 6.934988 5.133611 8.207305 3.148502 43 H 7.603482 1.080668 9.816031 2.946976 8.462067 44 H 3.134424 8.477104 6.176308 8.510955 1.081432 45 H 9.013538 2.728766 11.340505 2.164407 9.441504 46 H 7.379882 4.037998 8.852393 2.146097 7.047674 47 H 10.755538 5.068602 13.191480 3.407417 10.804199 48 H 9.450189 5.897564 11.144737 3.408387 8.807345 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805069 6.137924 8.072443 7.516555 8.388428 33 H 5.725548 4.966914 6.829005 6.204615 7.040087 34 H 7.068916 6.511034 8.290284 7.818707 8.626440 35 H 6.226398 4.672866 7.165436 5.859257 7.012563 36 H 7.684386 6.353380 8.742030 7.592907 8.706717 37 H 6.512727 5.538108 7.608092 6.788593 7.732888 38 H 6.938101 5.278461 7.794431 6.355063 7.544655 39 H 8.800239 7.018350 9.686729 8.094054 9.376964 40 H 11.145383 10.239261 12.382392 11.570169 12.582155 41 H 11.211818 9.487207 12.145812 10.566703 11.856790 42 H 9.183123 8.533628 10.303115 9.726878 10.555329 43 H 2.918086 4.319901 4.253430 5.319737 5.296383 44 H 9.627944 8.173374 10.343204 8.998645 10.058123 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148060 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357863 3.258345 0.000000 34 H 9.988469 2.601624 1.779663 0.000000 35 H 8.253825 3.058795 4.256963 4.739252 0.000000 36 H 9.985158 2.498109 4.714012 4.523974 1.776346 37 H 9.041052 2.475312 4.855034 4.871367 1.774353 38 H 8.712675 4.031751 2.592359 3.460473 3.481579 39 H 10.525756 4.311674 4.524649 4.584620 3.532025 40 H 13.939627 4.492691 6.144238 4.648626 6.441876 41 H 13.001244 5.798414 6.596813 6.120345 5.549360 42 H 11.829055 4.890921 3.587056 2.544329 6.824867 43 H 6.630525 5.144577 4.654982 5.374499 5.920459 44 H 11.039450 6.955053 4.764171 5.186305 7.108648 45 H 4.580029 6.837079 5.912290 7.075747 6.696474 46 H 4.596278 5.570205 4.496103 6.015769 3.807120 47 H 2.674027 8.950321 7.709085 9.123528 8.187689 48 H 2.674470 8.045966 6.706574 8.351524 6.071919 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154005 4.697134 2.411793 0.000000 40 H 4.939460 6.139854 6.048506 4.950083 0.000000 41 H 4.509784 6.277781 4.766567 2.499769 4.298833 42 H 6.393129 7.164720 4.507247 5.345644 4.643437 43 H 6.815849 5.598355 6.650644 8.331595 9.348624 44 H 7.243031 8.325244 3.664403 4.647510 7.102010 45 H 7.999350 6.732960 7.454347 9.302734 11.181037 46 H 5.516898 4.917102 4.382998 6.004408 9.485063 47 H 9.730273 8.526061 8.819303 10.742567 13.283899 48 H 7.835178 7.195817 6.452818 8.072248 11.914015 41 42 43 44 45 41 H 0.000000 42 H 6.217978 0.000000 43 H 10.472935 7.598094 0.000000 44 H 5.773462 4.165658 9.284033 0.000000 45 H 11.648925 9.211107 2.254688 10.087662 0.000000 46 H 8.470152 7.992378 4.791069 7.437486 4.296215 47 H 13.195942 11.108714 4.702320 11.263326 2.453248 48 H 10.512130 10.143964 6.341842 8.983006 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502918866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2825 2625. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002952 -0.000001976 2 9 0.000000413 -0.000002110 -0.000000437 3 9 -0.000000315 0.000001389 0.000000434 4 8 -0.000000260 0.000001366 0.000000595 5 7 0.000000183 -0.000001091 0.000002984 6 7 0.000000148 -0.000000228 -0.000001381 7 7 -0.000000126 0.000000374 0.000003529 8 7 0.000000220 -0.000001017 0.000005011 9 7 -0.000000283 0.000002218 -0.000000846 10 6 -0.000000029 0.000000073 0.000000206 11 6 0.000000107 -0.000000352 -0.000001489 12 6 0.000000212 -0.000001260 0.000001319 13 6 -0.000000112 0.000000425 0.000000281 14 6 -0.000000130 0.000001013 -0.000002596 15 6 0.000000252 -0.000001003 -0.000001624 16 6 0.000000198 -0.000000701 0.000000120 17 6 -0.000000416 0.000001885 0.000000571 18 6 0.000000266 -0.000001151 -0.000001612 19 6 0.000000074 -0.000000395 0.000000048 20 6 -0.000000433 0.000002246 0.000000656 21 6 0.000000121 -0.000001490 0.000003760 22 6 0.000000605 -0.000002642 -0.000002004 23 6 -0.000000228 0.000001088 0.000000360 24 6 0.000000098 -0.000000474 -0.000001439 25 6 -0.000000432 0.000000371 0.000005195 26 6 0.000000338 -0.000001294 -0.000001761 27 6 -0.000000147 0.000001090 -0.000000992 28 6 0.000000193 -0.000000581 -0.000001742 29 6 -0.000000179 0.000001771 -0.000000721 30 6 0.000000013 0.000000962 -0.000001173 31 6 -0.000000753 0.000001450 -0.000000725 32 1 0.000000288 -0.000001251 -0.000001841 33 1 0.000000258 -0.000001372 0.000001361 34 1 0.000000419 -0.000002318 0.000000994 35 1 -0.000000312 0.000001916 -0.000002272 36 1 -0.000000229 0.000001478 -0.000002552 37 1 -0.000000023 0.000000662 -0.000003785 38 1 -0.000000353 0.000001464 0.000001764 39 1 -0.000000571 0.000002765 0.000000825 40 1 0.000000256 -0.000001292 -0.000000185 41 1 -0.000000700 0.000003373 0.000000950 42 1 0.000000455 -0.000002799 0.000003534 43 1 0.000000768 -0.000003586 -0.000002131 44 1 -0.000000371 0.000001107 0.000005875 45 1 0.000000553 -0.000002503 -0.000002104 46 1 -0.000000327 0.000001733 -0.000000756 47 1 0.000000266 -0.000001305 -0.000001806 48 1 -0.000000600 0.000002948 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005875 RMS 0.000001601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000047 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= 7.28D-12 DEPred=-2.80D-11 R=-2.60D-01 Trust test=-2.60D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.27476841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53364 0.46636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55011 0.00000 0.00000 -0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 0.00000 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D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D120 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 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 0.000014 0.000004 NO Predicted change in Energy=-1.102151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749608 -1.702341 2.570478 2 9 0 -3.564997 -1.114148 1.737638 3 9 0 -6.999100 -1.095567 -1.435132 4 8 0 -0.862143 0.280389 -1.255506 5 7 0 -2.126937 2.034449 0.725052 6 7 0 1.548476 -1.023544 0.234891 7 7 0 -1.823581 2.734424 -0.388071 8 7 0 -3.505487 3.733564 0.729284 9 7 0 8.645240 0.941915 -1.674413 10 6 0 -1.552603 -0.212125 -0.136557 11 6 0 -0.885707 -1.564385 0.263653 12 6 0 -1.427503 0.802203 1.023158 13 6 0 -3.028601 -0.454417 -0.474302 14 6 0 -0.803197 -2.516064 -0.930968 15 6 0 0.477799 -1.384751 0.873819 16 6 0 -3.962325 -0.889762 0.466359 17 6 0 -3.505768 -0.248718 -1.770253 18 6 0 2.649113 -0.969165 1.059430 19 6 0 -5.297605 -1.112372 0.175637 20 6 0 -4.837414 -0.458872 -2.113365 21 6 0 -3.131498 2.640555 1.374607 22 6 0 2.401411 -1.305543 2.367215 23 6 0 -5.712469 -0.887619 -1.128185 24 6 0 3.944249 -0.567406 0.492925 25 6 0 -2.680124 3.741445 -0.342114 26 6 0 5.121826 -0.587601 1.254807 27 6 0 4.012569 -0.150944 -0.844292 28 6 0 6.331150 -0.200269 0.703315 29 6 0 5.217074 0.238036 -1.407332 30 6 0 6.385639 0.216290 -0.634564 31 6 0 7.631325 0.616246 -1.208070 32 1 0 -1.529129 -2.009805 1.028768 33 1 0 -0.369359 1.031725 1.173143 34 1 0 -1.842800 0.403456 1.948676 35 1 0 -0.146166 -2.103375 -1.697931 36 1 0 -1.793765 -2.677202 -1.363949 37 1 0 -0.405033 -3.482887 -0.612453 38 1 0 -1.058662 1.234904 -1.317620 39 1 0 -2.798055 0.078609 -2.523538 40 1 0 -5.985819 -1.448900 0.941747 41 1 0 -5.195624 -0.296188 -3.123572 42 1 0 -3.545589 2.261327 2.298583 43 1 0 3.084234 -1.338169 3.204192 44 1 0 -2.700280 4.504329 -1.108337 45 1 0 5.100844 -0.914207 2.289220 46 1 0 3.102686 -0.136289 -1.433638 47 1 0 7.236288 -0.220474 1.300766 48 1 0 5.259407 0.560060 -2.442425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433442 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600773 4.267208 6.291880 0.000000 5 N 5.063961 3.606523 6.180725 2.932413 0.000000 6 N 2.560063 5.330484 8.709490 3.119713 4.806271 7 N 5.921081 4.728920 6.523125 2.774725 1.349458 8 N 7.144571 4.951832 6.341178 4.780280 2.188015 9 N 9.346240 12.843651 15.778274 9.539572 11.090124 10 C 3.853435 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090944 6.362329 2.389893 3.834728 12 C 3.661523 2.958338 6.378668 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088321 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830638 3.016979 4.300896 16 C 5.223975 1.350692 3.588875 3.734327 3.462164 17 C 6.250056 3.613555 3.610100 2.744753 3.652475 18 C 2.535535 6.252692 9.966285 4.387395 5.651917 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395905 4.108364 2.353352 4.133425 4.649725 21 C 5.945909 3.797040 6.067255 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127384 5.861585 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631317 11.124443 5.184320 6.609299 25 C 7.062653 5.355853 6.576088 4.014754 2.087750 26 C 4.699992 8.716150 12.426208 6.546981 7.726600 27 C 4.971358 8.063103 11.067893 4.911005 6.703158 28 C 6.074219 9.991933 13.530339 7.470708 8.748353 29 C 6.288584 9.425710 12.288782 6.081260 7.855486 30 C 6.761530 10.315646 13.472680 7.274615 8.810120 31 C 8.186044 11.705943 14.731979 8.500239 10.048480 32 H 2.768401 2.334407 6.068543 3.302691 4.099464 33 H 3.267989 3.890440 7.435182 2.589533 2.072515 34 H 3.397293 2.305129 6.347019 3.353151 2.058671 35 H 4.379789 4.946727 6.931626 2.527981 5.188052 36 H 4.785271 3.898749 5.440785 3.102745 5.164744 37 H 3.825518 4.595566 7.061007 3.845089 5.932526 38 H 5.197553 4.597213 6.382297 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323010 3.850851 40 H 6.934188 2.570191 2.607899 5.836986 5.203041 41 H 8.351362 5.192241 2.596606 4.754068 5.446156 42 H 5.850924 3.421823 6.093940 4.874069 2.130738 43 H 2.446364 6.812726 11.102063 6.171104 6.684085 44 H 7.997385 6.357247 7.067211 4.608913 3.128953 45 H 4.430973 8.685679 12.661450 7.039130 7.961282 46 H 4.901269 7.447898 10.147231 3.990642 6.059786 47 H 6.773856 10.846993 14.522300 8.507055 9.648114 48 H 7.112379 9.906866 12.410750 6.241824 8.170973 6 7 8 9 10 6 N 0.000000 7 N 5.087355 0.000000 8 N 6.958236 2.252903 0.000000 9 N 7.607399 10.698784 12.696898 0.000000 10 C 3.226928 2.969654 4.486859 10.377514 0.000000 11 C 2.493709 4.447933 5.928602 10.043734 1.559976 12 C 3.579269 2.425268 3.605171 10.428641 1.545785 13 C 4.666529 3.410017 4.383517 11.818145 1.533410 14 C 3.019472 5.376203 7.008329 10.088770 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517282 4.294066 4.653276 12.918538 2.574774 17 C 5.492390 3.693145 4.701729 12.209578 2.546597 18 C 1.376308 5.984717 7.752662 6.861462 4.433725 19 C 6.846914 5.213871 5.196279 14.214278 3.864318 20 C 6.827353 4.717729 5.237481 13.562331 3.841697 21 C 6.052002 2.196928 1.323246 12.283055 3.593649 22 C 2.313833 6.462468 7.935166 7.769892 4.806106 23 C 7.389031 5.365670 5.447596 14.484107 4.329446 24 C 2.452421 6.704185 8.605392 5.392098 5.544173 25 C 6.396805 1.322826 1.352472 11.742072 4.116343 26 C 3.741537 7.872330 9.663290 4.830548 6.828241 27 C 2.828042 6.526419 8.607364 4.831674 5.610327 28 C 4.875569 8.735170 10.594109 3.509015 7.928372 29 C 4.212730 7.539341 9.636748 3.509857 6.902611 30 C 5.068657 8.590288 10.586107 2.591064 7.965377 31 C 6.463134 9.723905 11.726022 1.162565 9.283258 32 H 3.327853 4.960025 6.081281 10.933326 2.142472 33 H 2.963535 2.729714 4.163201 9.454081 2.159292 34 H 4.058835 3.300632 3.916767 11.109262 2.193480 35 H 2.788126 5.285239 7.158649 9.303932 2.827150 36 H 4.057272 5.498994 6.957697 11.052928 2.764282 37 H 3.253084 6.381034 7.968077 10.129860 3.498754 38 H 3.782598 1.922947 4.052169 9.714878 1.932041 39 H 5.264600 3.544457 4.943684 11.507185 2.708017 40 H 7.579325 6.049202 5.749358 15.054174 4.727129 41 H 7.569096 5.295116 5.825802 13.971487 4.711786 42 H 6.403023 3.226026 2.152159 12.889602 4.002483 43 H 3.357720 7.319633 8.675948 7.741082 5.824846 44 H 7.100252 2.102367 2.149252 11.905127 4.950400 45 H 4.105062 8.272125 9.904752 5.631901 7.116577 46 H 2.446789 5.796750 7.957509 5.651584 4.833206 47 H 5.842278 9.678059 11.460660 3.491130 8.905648 48 H 4.842192 7.688754 9.846533 3.492781 7.233033 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486172 17 C 3.568259 3.636862 1.396242 3.626176 4.914315 18 C 3.671853 4.444982 5.903705 4.274697 2.218506 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742189 4.801622 2.440974 4.680279 6.167009 21 C 4.894825 2.531137 3.606647 6.109614 5.429631 22 C 3.911152 4.572708 6.187378 4.755301 2.436552 23 C 5.068812 5.083769 2.796136 5.176068 6.524920 24 C 4.937105 5.568904 7.040520 5.325691 3.581816 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166599 6.699173 8.332887 6.603217 4.727323 27 C 5.217132 5.830115 7.057412 5.365903 4.119319 28 C 7.357794 7.829684 9.436965 7.676763 5.974428 29 C 6.579122 7.097603 8.327136 6.637443 5.504345 30 C 7.539898 8.008528 9.439462 7.696296 6.304056 31 C 8.914088 9.331416 10.738657 9.001629 7.714350 32 H 1.094437 2.813849 2.631894 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830705 4.230452 3.120606 35 H 2.164542 4.181928 3.539033 1.090978 2.742198 36 H 2.170719 4.235409 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745091 39 H 3.758316 3.870537 2.129939 3.639790 4.941121 40 H 5.146289 5.084519 3.426270 5.612973 6.464293 41 H 5.626455 5.709690 3.426319 5.387836 7.025086 42 H 5.084484 2.870895 3.915537 6.385467 5.613509 43 H 4.945541 5.449209 7.188816 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353302 6.867918 8.598623 6.913267 4.857707 46 H 4.563719 5.238246 6.214033 4.601296 3.711205 47 H 8.297500 8.728357 10.419862 8.653536 6.871317 48 H 7.042623 7.535493 8.578679 6.964352 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638460 6.812395 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286971 6.822381 4.495999 4.968153 22 C 6.654567 7.289052 1.372883 8.007195 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792708 1.469596 9.263343 9.160902 25 C 4.872961 4.317716 7.249479 5.538846 5.043203 26 C 9.123308 9.148836 2.509595 10.488305 10.514162 27 C 8.115577 7.575775 2.480454 9.415092 8.945813 28 C 10.319262 10.143266 3.778282 11.676400 11.521171 29 C 9.436313 8.743948 3.759876 10.718576 10.103311 30 C 10.464977 9.967244 4.270426 11.786431 11.340177 31 C 11.810356 11.184769 5.698905 13.117165 12.547705 32 H 2.737014 3.852668 4.305993 3.966691 4.819040 33 H 4.135343 4.487781 3.623213 5.466240 5.743390 34 H 2.891723 4.125679 4.780391 4.168582 5.119716 35 H 4.551931 3.838217 4.086937 5.570428 4.988464 36 H 3.353747 2.998929 5.341285 4.134721 3.840106 37 H 4.532379 4.627625 4.294392 5.493423 5.571661 38 H 4.015974 2.897299 4.925027 5.070322 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668798 4.780935 7.095486 4.354113 5.341683 43 H 7.573031 8.328273 2.219346 8.915064 9.581340 44 H 5.759222 4.866045 7.954519 6.319969 5.496433 45 H 9.244699 9.539181 2.743426 10.612928 10.879294 46 H 7.354732 6.617977 2.667358 8.608565 7.975667 47 H 11.249583 11.172454 4.654133 12.615858 12.549398 48 H 9.777696 8.828036 4.627650 11.004625 10.153437 21 22 23 24 25 21 C 0.000000 22 C 6.868045 0.000000 23 C 5.037201 8.844633 0.000000 24 C 7.818860 2.537352 9.797078 0.000000 25 C 2.088739 7.657320 5.589388 7.946433 0.000000 26 C 8.862996 3.025483 11.097324 1.402697 9.064283 27 C 7.984590 3.773951 9.757031 1.402233 7.758545 28 C 9.902657 4.408293 12.201459 2.424119 9.891061 29 C 9.121948 4.955582 10.990902 2.424829 8.704843 30 C 10.024456 5.215431 12.158392 2.801035 9.731408 31 C 11.251951 6.620268 13.428509 4.229533 10.809382 32 H 4.930826 4.211480 4.838604 5.685552 6.023370 33 H 3.202863 3.816516 6.126077 4.650498 3.870171 34 H 2.644789 4.594473 5.109627 6.045802 4.134127 35 H 6.391992 4.863341 5.725941 4.887795 6.513148 36 H 6.129255 5.779492 4.314445 6.389368 6.559635 37 H 6.991321 4.636310 5.930454 5.351461 7.578925 38 H 3.677036 5.657206 5.118487 5.617429 3.140621 39 H 4.676568 7.271161 3.372597 7.414516 4.264843 40 H 5.005812 8.508709 2.162030 9.979214 6.286143 41 H 5.754884 9.427750 2.144408 9.833101 5.510602 42 H 1.081211 6.934989 5.133612 8.207302 3.148501 43 H 7.603483 1.080668 9.816031 2.946976 8.462068 44 H 3.134424 8.477106 6.176308 8.510952 1.081432 45 H 9.013562 2.728767 11.340507 2.164407 9.441529 46 H 7.379848 4.037997 8.852387 2.146097 7.047634 47 H 10.755553 5.068602 13.191482 3.407417 10.804216 48 H 9.450157 5.897563 11.144732 3.408386 8.807307 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805068 6.137926 8.072442 7.516557 8.388428 33 H 5.725557 4.966895 6.829010 6.204598 7.040081 34 H 7.068923 6.511020 8.290288 7.818694 8.626435 35 H 6.226393 4.672876 7.165432 5.859266 7.012565 36 H 7.684381 6.353389 8.742026 7.592916 8.706719 37 H 6.512718 5.538123 7.608087 6.788607 7.732892 38 H 6.938107 5.278447 7.794435 6.355049 7.544651 39 H 8.800241 7.018346 9.686730 8.094049 9.376962 40 H 11.145385 10.239257 12.382393 11.570165 12.582153 41 H 11.211819 9.487204 12.145813 10.566700 11.856789 42 H 9.183133 8.533608 10.303121 9.726858 10.555321 43 H 2.918087 4.319899 4.253430 5.319735 5.296382 44 H 9.627957 8.173349 10.343213 8.998620 10.058115 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357856 3.258345 0.000000 34 H 9.988463 2.601624 1.779663 0.000000 35 H 8.253828 3.058795 4.256962 4.739252 0.000000 36 H 9.985161 2.498109 4.714012 4.523974 1.776346 37 H 9.041057 2.475312 4.855033 4.871367 1.774353 38 H 8.712670 4.031751 2.592359 3.460473 3.481579 39 H 10.525754 4.311674 4.524649 4.584620 3.532024 40 H 13.939625 4.492691 6.144238 4.648626 6.441877 41 H 13.001242 5.798414 6.596813 6.120345 5.549360 42 H 11.829046 4.890921 3.587056 2.544329 6.824867 43 H 6.630523 5.144577 4.654983 5.374499 5.920458 44 H 11.039439 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837076 5.912309 7.075762 6.696462 46 H 4.596277 5.570208 4.496072 6.015747 3.807140 47 H 2.674027 8.950319 7.709096 9.123537 8.187681 48 H 2.674469 8.045968 6.706549 8.351505 6.071933 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154004 4.697133 2.411793 0.000000 40 H 4.939461 6.139855 6.048506 4.950083 0.000000 41 H 4.509783 6.277781 4.766567 2.499769 4.298833 42 H 6.393129 7.164721 4.507247 5.345645 4.643437 43 H 6.815849 5.598354 6.650645 8.331595 9.348624 44 H 7.243031 8.325244 3.664403 4.647510 7.102009 45 H 7.999339 6.732941 7.454360 9.302738 11.181041 46 H 5.516913 4.917128 4.382972 6.004399 9.485057 47 H 9.730266 8.526050 8.819312 10.742570 13.283901 48 H 7.835191 7.195839 6.452797 8.072241 11.914010 41 42 43 44 45 41 H 0.000000 42 H 6.217979 0.000000 43 H 10.472935 7.598095 0.000000 44 H 5.773463 4.165658 9.284034 0.000000 45 H 11.648927 9.211130 2.254691 10.087689 0.000000 46 H 8.470147 7.992346 4.791066 7.437444 4.296215 47 H 13.195944 11.108728 4.702321 11.263345 2.453248 48 H 10.512126 10.143934 6.341839 8.982965 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1504445654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 811 236. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002924 -0.000002041 2 9 0.000000446 -0.000002132 -0.000000334 3 9 -0.000000285 0.000001390 0.000000437 4 8 -0.000000300 0.000001410 0.000000629 5 7 0.000000065 -0.000000787 0.000002829 6 7 0.000000002 -0.000000255 -0.000001444 7 7 -0.000000228 0.000000344 0.000003725 8 7 -0.000000065 -0.000000919 0.000005243 9 7 -0.000000440 0.000002159 -0.000000775 10 6 -0.000000028 0.000000077 0.000000219 11 6 0.000000123 -0.000000348 -0.000001466 12 6 0.000000202 -0.000001218 0.000001346 13 6 -0.000000090 0.000000415 0.000000276 14 6 -0.000000132 0.000001010 -0.000002585 15 6 0.000000262 -0.000001009 -0.000001604 16 6 0.000000121 -0.000000674 -0.000000085 17 6 -0.000000390 0.000001885 0.000000627 18 6 0.000000298 -0.000001145 -0.000001584 19 6 0.000000065 -0.000000395 0.000000008 20 6 -0.000000478 0.000002230 0.000000689 21 6 0.000000306 -0.000001859 0.000003892 22 6 0.000000549 -0.000002677 -0.000001893 23 6 -0.000000205 0.000001080 0.000000412 24 6 0.000000126 -0.000000457 -0.000001459 25 6 -0.000000027 0.000000202 0.000004853 26 6 0.000000351 -0.000001290 -0.000001698 27 6 -0.000000191 0.000001081 -0.000001038 28 6 0.000000160 -0.000000618 -0.000001571 29 6 -0.000000321 0.000001742 -0.000000813 30 6 -0.000000147 0.000000903 -0.000001109 31 6 -0.000000233 0.000001623 -0.000000963 32 1 0.000000309 -0.000001248 -0.000001859 33 1 0.000000216 -0.000001381 0.000001363 34 1 0.000000438 -0.000002309 0.000000978 35 1 -0.000000316 0.000001911 -0.000002274 36 1 -0.000000219 0.000001476 -0.000002552 37 1 -0.000000026 0.000000666 -0.000003793 38 1 -0.000000329 0.000001437 0.000001741 39 1 -0.000000578 0.000002770 0.000000829 40 1 0.000000272 -0.000001294 -0.000000194 41 1 -0.000000698 0.000003381 0.000000942 42 1 0.000000444 -0.000002744 0.000003477 43 1 0.000000785 -0.000003581 -0.000002127 44 1 -0.000000412 0.000001187 0.000005856 45 1 0.000000543 -0.000002462 -0.000002097 46 1 -0.000000327 0.000001697 -0.000000763 47 1 0.000000299 -0.000001265 -0.000001786 48 1 -0.000000578 0.000002919 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005856 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000025 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -1.14D-11 DEPred=-1.10D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.17184656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60304 0.39696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 0.00000 -0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 0.00000 2.62881 R31 2.04880 -0.00000 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2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 -0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 0.00000 1.95597 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 -0.00000 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1.98252 0.00000 -0.00000 0.00000 0.00000 1.98252 A37 2.10951 0.00000 -0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 0.00000 0.00000 2.04273 A41 2.15804 0.00000 0.00000 -0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 0.00000 2.11072 A50 2.12376 0.00000 -0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 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0.00000 -3.11750 D61 1.06339 -0.00000 -0.00000 0.00000 0.00000 1.06339 D62 -1.02588 -0.00000 -0.00000 0.00000 0.00000 -1.02588 D63 1.92460 -0.00000 -0.00000 0.00000 0.00000 1.92461 D64 -1.24466 -0.00000 -0.00000 0.00000 0.00000 -1.24466 D65 -2.17971 -0.00000 -0.00000 0.00000 0.00000 -2.17971 D66 0.93422 -0.00000 -0.00000 0.00000 0.00000 0.93422 D67 -0.11353 -0.00000 -0.00000 0.00000 0.00000 -0.11353 D68 3.00039 -0.00000 -0.00000 0.00000 0.00000 3.00039 D69 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D70 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D71 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D72 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D73 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00782 -0.00000 0.00000 0.00000 0.00000 0.00782 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12935 -0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13870 0.00000 -0.00000 0.00000 0.00000 -3.13870 D78 0.00295 0.00000 -0.00000 0.00000 0.00000 0.00295 D79 0.00213 -0.00000 -0.00000 0.00000 -0.00000 0.00213 D80 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D81 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D82 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 0.00000 -0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 0.00000 -0.00000 0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 D86 -3.13671 -0.00000 -0.00000 0.00000 -0.00000 -3.13671 D87 3.13966 0.00000 0.00000 -0.00000 0.00000 3.13966 D88 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 D89 -3.05746 -0.00000 -0.00001 -0.00000 -0.00001 -3.05747 D90 0.08460 -0.00000 -0.00001 -0.00000 -0.00001 0.08459 D91 0.08767 -0.00000 -0.00001 -0.00000 -0.00001 0.08766 D92 -3.05345 -0.00000 -0.00001 -0.00000 -0.00001 -3.05346 D93 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D94 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D95 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D119 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.704198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702345 2.570476 2 9 0 -3.564996 -1.114150 1.737637 3 9 0 -6.999100 -1.095565 -1.435131 4 8 0 -0.862143 0.280389 -1.255507 5 7 0 -2.126936 2.034448 0.725054 6 7 0 1.548476 -1.023544 0.234890 7 7 0 -1.823581 2.734424 -0.388070 8 7 0 -3.505485 3.733565 0.729287 9 7 0 8.645240 0.941916 -1.674412 10 6 0 -1.552603 -0.212125 -0.136558 11 6 0 -0.885707 -1.564385 0.263652 12 6 0 -1.427503 0.802202 1.023158 13 6 0 -3.028601 -0.454416 -0.474302 14 6 0 -0.803197 -2.516064 -0.930971 15 6 0 0.477799 -1.384752 0.873818 16 6 0 -3.962325 -0.889762 0.466358 17 6 0 -3.505769 -0.248716 -1.770253 18 6 0 2.649113 -0.969166 1.059429 19 6 0 -5.297605 -1.112371 0.175637 20 6 0 -4.837414 -0.458870 -2.113365 21 6 0 -3.131496 2.640555 1.374610 22 6 0 2.401410 -1.305546 2.367213 23 6 0 -5.712470 -0.887617 -1.128185 24 6 0 3.944248 -0.567406 0.492925 25 6 0 -2.680123 3.741446 -0.342112 26 6 0 5.121824 -0.587591 1.254810 27 6 0 4.012571 -0.150954 -0.844295 28 6 0 6.331148 -0.200259 0.703318 29 6 0 5.217076 0.238026 -1.407335 30 6 0 6.385639 0.216290 -0.634563 31 6 0 7.631325 0.616247 -1.208070 32 1 0 -1.529129 -2.009806 1.028766 33 1 0 -0.369359 1.031723 1.173143 34 1 0 -1.842800 0.403454 1.948676 35 1 0 -0.146166 -2.103374 -1.697933 36 1 0 -1.793766 -2.677201 -1.363952 37 1 0 -0.405033 -3.482887 -0.612456 38 1 0 -1.058662 1.234905 -1.317620 39 1 0 -2.798056 0.078611 -2.523538 40 1 0 -5.985818 -1.448900 0.941747 41 1 0 -5.195625 -0.296185 -3.123571 42 1 0 -3.545587 2.261326 2.298586 43 1 0 3.084234 -1.338174 3.204190 44 1 0 -2.700280 4.504330 -1.108334 45 1 0 5.100840 -0.914188 2.289225 46 1 0 3.102689 -0.136307 -1.433643 47 1 0 7.236284 -0.220456 1.300772 48 1 0 5.259410 0.560043 -2.442430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600774 4.267208 6.291880 0.000000 5 N 5.063962 3.606523 6.180725 2.932413 0.000000 6 N 2.560063 5.330484 8.709490 3.119713 4.806270 7 N 5.921082 4.728920 6.523125 2.774725 1.349457 8 N 7.144571 4.951833 6.341179 4.780281 2.188015 9 N 9.346240 12.843650 15.778275 9.539572 11.090123 10 C 3.853435 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661524 2.958338 6.378668 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088321 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830638 3.016979 4.300896 16 C 5.223974 1.350692 3.588875 3.734327 3.462164 17 C 6.250055 3.613555 3.610100 2.744754 3.652475 18 C 2.535535 6.252691 9.966285 4.387396 5.651916 19 C 6.530858 2.332763 2.343063 4.864286 4.500830 20 C 7.395905 4.108364 2.353352 4.133425 4.649725 21 C 5.945909 3.797040 6.067256 4.199745 1.341055 22 C 1.710911 6.002583 10.142560 5.127385 5.861584 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631317 11.124443 5.184320 6.609298 25 C 7.062653 5.355853 6.576088 4.014754 2.087750 26 C 4.699992 8.716147 12.426207 6.546979 7.726594 27 C 4.971359 8.063104 11.067894 4.911007 6.703162 28 C 6.074219 9.991931 13.530338 7.470706 8.748347 29 C 6.288584 9.425711 12.288784 6.081262 7.855490 30 C 6.761530 10.315646 13.472680 7.274615 8.810119 31 C 8.186044 11.705942 14.731979 8.500239 10.048479 32 H 2.768401 2.334407 6.068543 3.302691 4.099464 33 H 3.267989 3.890440 7.435182 2.589533 2.072515 34 H 3.397293 2.305129 6.347019 3.353151 2.058671 35 H 4.379789 4.946727 6.931627 2.527981 5.188052 36 H 4.785271 3.898749 5.440786 3.102744 5.164744 37 H 3.825518 4.595566 7.061007 3.845089 5.932526 38 H 5.197554 4.597213 6.382297 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323010 3.850850 40 H 6.934187 2.570191 2.607899 5.836986 5.203041 41 H 8.351362 5.192241 2.596606 4.754068 5.446156 42 H 5.850923 3.421824 6.093941 4.874069 2.130738 43 H 2.446363 6.812725 11.102062 6.171105 6.684085 44 H 7.997385 6.357248 7.067211 4.608913 3.128953 45 H 4.430973 8.685676 12.661449 7.039128 7.961272 46 H 4.901270 7.447901 10.147233 3.990647 6.059796 47 H 6.773856 10.846990 14.522299 8.507052 9.648106 48 H 7.112380 9.906868 12.410752 6.241827 8.170981 6 7 8 9 10 6 N 0.000000 7 N 5.087354 0.000000 8 N 6.958235 2.252903 0.000000 9 N 7.607399 10.698783 12.696896 0.000000 10 C 3.226928 2.969654 4.486859 10.377514 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579269 2.425268 3.605171 10.428640 1.545785 13 C 4.666529 3.410017 4.383518 11.818145 1.533410 14 C 3.019473 5.376202 7.008329 10.088770 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294066 4.653277 12.918538 2.574774 17 C 5.492390 3.693144 4.701730 12.209578 2.546597 18 C 1.376308 5.984716 7.752661 6.861462 4.433725 19 C 6.846914 5.213871 5.196280 14.214278 3.864318 20 C 6.827354 4.717729 5.237482 13.562332 3.841697 21 C 6.052001 2.196928 1.323246 12.283054 3.593649 22 C 2.313833 6.462468 7.935165 7.769892 4.806106 23 C 7.389031 5.365670 5.447597 14.484107 4.329446 24 C 2.452421 6.704185 8.605390 5.392098 5.544172 25 C 6.396805 1.322826 1.352472 11.742071 4.116343 26 C 3.741538 7.872324 9.663282 4.830548 6.828239 27 C 2.828041 6.526424 8.607369 4.831674 5.610329 28 C 4.875569 8.735164 10.594102 3.509015 7.928370 29 C 4.212729 7.539347 9.636753 3.509857 6.902613 30 C 5.068657 8.590288 10.586106 2.591064 7.965377 31 C 6.463134 9.723905 11.726021 1.162565 9.283258 32 H 3.327853 4.960025 6.081281 10.933326 2.142472 33 H 2.963534 2.729714 4.163201 9.454080 2.159292 34 H 4.058835 3.300632 3.916767 11.109261 2.193480 35 H 2.788126 5.285239 7.158650 9.303932 2.827150 36 H 4.057272 5.498993 6.957697 11.052928 2.764282 37 H 3.253085 6.381033 7.968077 10.129860 3.498754 38 H 3.782598 1.922946 4.052169 9.714878 1.932041 39 H 5.264600 3.544457 4.943685 11.507186 2.708017 40 H 7.579325 6.049201 5.749359 15.054174 4.727129 41 H 7.569096 5.295115 5.825803 13.971488 4.711786 42 H 6.403022 3.226026 2.152159 12.889600 4.002483 43 H 3.357720 7.319633 8.675947 7.741083 5.824846 44 H 7.100251 2.102367 2.149252 11.905127 4.950400 45 H 4.105063 8.272115 9.904739 5.631901 7.116574 46 H 2.446788 5.796762 7.957521 5.651584 4.833210 47 H 5.842278 9.678050 11.460649 3.491130 8.905646 48 H 4.842192 7.688763 9.846543 3.492781 7.233036 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870114 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568259 3.636862 1.396242 3.626176 4.914315 18 C 3.671853 4.444981 5.903705 4.274697 2.218506 19 C 4.435866 4.400179 2.450247 4.836801 5.823825 20 C 4.742189 4.801622 2.440974 4.680279 6.167009 21 C 4.894825 2.531137 3.606647 6.109615 5.429631 22 C 3.911152 4.572708 6.187378 4.755301 2.436552 23 C 5.068812 5.083769 2.796136 5.176069 6.524920 24 C 4.937105 5.568903 7.040520 5.325691 3.581816 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166599 6.699169 8.332885 6.603220 4.727324 27 C 5.217132 5.830119 7.057413 5.365900 4.119318 28 C 7.357795 7.829680 9.436963 7.676766 5.974428 29 C 6.579122 7.097606 8.327137 6.637441 5.504345 30 C 7.539898 8.008527 9.439462 7.696297 6.304056 31 C 8.914088 9.331416 10.738657 9.001629 7.714350 32 H 1.094437 2.813849 2.631894 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230452 3.120605 35 H 2.164542 4.181928 3.539034 1.090978 2.742198 36 H 2.170719 4.235409 2.693895 1.093007 3.440645 37 H 2.163160 4.699219 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779488 3.745092 39 H 3.758316 3.870537 2.129939 3.639790 4.941121 40 H 5.146288 5.084519 3.426270 5.612974 6.464292 41 H 5.626455 5.709690 3.426319 5.387836 7.025086 42 H 5.084485 2.870895 3.915538 6.385467 5.613509 43 H 4.945541 5.449209 7.188816 5.796473 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353303 6.867910 8.598621 6.913272 4.857708 46 H 4.563718 5.238254 6.214036 4.601290 3.711205 47 H 8.297500 8.728351 10.419860 8.653540 6.871318 48 H 7.042623 7.535498 8.578681 6.964348 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638460 6.812395 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738761 4.286972 6.822380 4.496000 4.968154 22 C 6.654566 7.289052 1.372883 8.007194 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792708 1.469597 9.263343 9.160902 25 C 4.872961 4.317716 7.249479 5.538846 5.043203 26 C 9.123306 9.148836 2.509595 10.488303 10.514161 27 C 8.115579 7.575777 2.480454 9.415093 8.945814 28 C 10.319261 10.143265 3.778282 11.676399 11.521170 29 C 9.436315 8.743949 3.759876 10.718577 10.103312 30 C 10.464977 9.967245 4.270427 11.786431 11.340177 31 C 11.810355 11.184770 5.698906 13.117165 12.547705 32 H 2.737014 3.852668 4.305993 3.966690 4.819040 33 H 4.135343 4.487781 3.623212 5.466240 5.743390 34 H 2.891723 4.125679 4.780390 4.168582 5.119716 35 H 4.551931 3.838217 4.086938 5.570429 4.988465 36 H 3.353748 2.998929 5.341286 4.134721 3.840106 37 H 4.532379 4.627625 4.294392 5.493423 5.571661 38 H 4.015974 2.897299 4.925027 5.070322 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668799 4.780936 7.095484 4.354115 5.341684 43 H 7.573030 8.328273 2.219346 8.915063 9.581340 44 H 5.759222 4.866045 7.954518 6.319970 5.496433 45 H 9.244696 9.539179 2.743426 10.612926 10.879293 46 H 7.354735 6.617980 2.667358 8.608567 7.975670 47 H 11.249581 11.172453 4.654133 12.615856 12.549397 48 H 9.777698 8.828039 4.627650 11.004627 10.153439 21 22 23 24 25 21 C 0.000000 22 C 6.868044 0.000000 23 C 5.037202 8.844632 0.000000 24 C 7.818858 2.537352 9.797078 0.000000 25 C 2.088739 7.657320 5.589388 7.946432 0.000000 26 C 8.862989 3.025483 11.097324 1.402697 9.064275 27 C 7.984595 3.773951 9.757033 1.402233 7.758551 28 C 9.902651 4.408293 12.201458 2.424119 9.891055 29 C 9.121952 4.955583 10.990904 2.424829 8.704849 30 C 10.024455 5.215432 12.158392 2.801035 9.731407 31 C 11.251950 6.620268 13.428509 4.229533 10.809381 32 H 4.930826 4.211480 4.838604 5.685552 6.023371 33 H 3.202863 3.816516 6.126077 4.650497 3.870171 34 H 2.644789 4.594472 5.109627 6.045801 4.134127 35 H 6.391992 4.863341 5.725942 4.887796 6.513148 36 H 6.129255 5.779492 4.314445 6.389369 6.559635 37 H 6.991321 4.636310 5.930454 5.351462 7.578925 38 H 3.677036 5.657207 5.118487 5.617429 3.140621 39 H 4.676569 7.271162 3.372597 7.414517 4.264843 40 H 5.005813 8.508708 2.162030 9.979213 6.286144 41 H 5.754885 9.427750 2.144408 9.833102 5.510602 42 H 1.081211 6.934988 5.133613 8.207300 3.148502 43 H 7.603482 1.080668 9.816031 2.946976 8.462068 44 H 3.134424 8.477106 6.176308 8.510951 1.081432 45 H 9.013550 2.728766 11.340506 2.164407 9.441518 46 H 7.379858 4.037998 8.852389 2.146097 7.047646 47 H 10.755543 5.068602 13.191481 3.407417 10.804206 48 H 9.450165 5.897563 11.144734 3.408386 8.807317 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805069 6.137925 8.072443 7.516556 8.388428 33 H 5.725551 4.966900 6.829005 6.204601 7.040080 34 H 7.068918 6.511023 8.290284 7.818697 8.626434 35 H 6.226396 4.672873 7.165434 5.859263 7.012565 36 H 7.684384 6.353386 8.742029 7.592913 8.706719 37 H 6.512723 5.538118 7.608091 6.788604 7.732893 38 H 6.938104 5.278451 7.794432 6.355053 7.544651 39 H 8.800241 7.018348 9.686730 8.094051 9.376963 40 H 11.145383 10.239258 12.382391 11.570166 12.582153 41 H 11.211819 9.487205 12.145813 10.566702 11.856790 42 H 9.183126 8.533612 10.303114 9.726862 10.555320 43 H 2.918087 4.319900 4.253430 5.319735 5.296382 44 H 9.627949 8.173356 10.343207 8.998626 10.058114 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357855 3.258345 0.000000 34 H 9.988462 2.601624 1.779663 0.000000 35 H 8.253828 3.058795 4.256962 4.739252 0.000000 36 H 9.985161 2.498109 4.714012 4.523975 1.776346 37 H 9.041057 2.475312 4.855033 4.871367 1.774353 38 H 8.712670 4.031751 2.592359 3.460473 3.481579 39 H 10.525754 4.311674 4.524649 4.584620 3.532025 40 H 13.939625 4.492691 6.144238 4.648626 6.441877 41 H 13.001243 5.798413 6.596813 6.120345 5.549361 42 H 11.829044 4.890922 3.587055 2.544329 6.824868 43 H 6.630524 5.144577 4.654983 5.374499 5.920458 44 H 11.039438 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837078 5.912300 7.075754 6.696467 46 H 4.596277 5.570206 4.496081 6.015753 3.807133 47 H 2.674027 8.950320 7.709089 9.123531 8.187685 48 H 2.674469 8.045967 6.706556 8.351510 6.071929 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154004 4.697133 2.411793 0.000000 40 H 4.939461 6.139855 6.048506 4.950083 0.000000 41 H 4.509783 6.277781 4.766567 2.499769 4.298833 42 H 6.393130 7.164721 4.507247 5.345646 4.643439 43 H 6.815849 5.598354 6.650646 8.331596 9.348623 44 H 7.243031 8.325244 3.664403 4.647510 7.102010 45 H 7.999344 6.732950 7.454355 9.302737 11.181038 46 H 5.516908 4.917119 4.382981 6.004403 9.485059 47 H 9.730270 8.526056 8.819308 10.742569 13.283899 48 H 7.835187 7.195832 6.452803 8.072243 11.914011 41 42 43 44 45 41 H 0.000000 42 H 6.217980 0.000000 43 H 10.472935 7.598094 0.000000 44 H 5.773463 4.165658 9.284035 0.000000 45 H 11.648927 9.211117 2.254690 10.087677 0.000000 46 H 8.470149 7.992356 4.791067 7.437458 4.296215 47 H 13.195943 11.108718 4.702321 11.263334 2.453248 48 H 10.512128 10.143942 6.341840 8.982976 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1504343783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2421 917. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002906 -0.000002104 2 9 0.000000452 -0.000002134 -0.000000296 3 9 -0.000000277 0.000001392 0.000000439 4 8 -0.000000323 0.000001429 0.000000631 5 7 0.000000035 -0.000000647 0.000002725 6 7 -0.000000122 -0.000000282 -0.000001492 7 7 -0.000000311 0.000000337 0.000003849 8 7 -0.000000227 -0.000000820 0.000005347 9 7 -0.000000434 0.000002158 -0.000000781 10 6 -0.000000018 0.000000096 0.000000241 11 6 0.000000160 -0.000000356 -0.000001453 12 6 0.000000190 -0.000001190 0.000001374 13 6 -0.000000073 0.000000409 0.000000262 14 6 -0.000000127 0.000001017 -0.000002588 15 6 0.000000248 -0.000001006 -0.000001583 16 6 0.000000096 -0.000000670 -0.000000139 17 6 -0.000000385 0.000001887 0.000000639 18 6 0.000000314 -0.000001157 -0.000001548 19 6 0.000000047 -0.000000393 -0.000000011 20 6 -0.000000497 0.000002220 0.000000699 21 6 0.000000419 -0.000002062 0.000003949 22 6 0.000000520 -0.000002694 -0.000001803 23 6 -0.000000184 0.000001077 0.000000429 24 6 0.000000153 -0.000000447 -0.000001478 25 6 0.000000195 0.000000094 0.000004673 26 6 0.000000461 -0.000001293 -0.000001668 27 6 -0.000000159 0.000001128 -0.000001130 28 6 0.000000186 -0.000000574 -0.000001752 29 6 -0.000000156 0.000001764 -0.000000718 30 6 -0.000000111 0.000000919 -0.000001132 31 6 -0.000000449 0.000001555 -0.000000858 32 1 0.000000315 -0.000001248 -0.000001868 33 1 0.000000193 -0.000001391 0.000001363 34 1 0.000000451 -0.000002303 0.000000964 35 1 -0.000000324 0.000001903 -0.000002270 36 1 -0.000000216 0.000001474 -0.000002553 37 1 -0.000000027 0.000000665 -0.000003797 38 1 -0.000000317 0.000001411 0.000001737 39 1 -0.000000579 0.000002769 0.000000829 40 1 0.000000277 -0.000001291 -0.000000197 41 1 -0.000000695 0.000003380 0.000000942 42 1 0.000000429 -0.000002719 0.000003467 43 1 0.000000803 -0.000003580 -0.000002122 44 1 -0.000000441 0.000001226 0.000005849 45 1 0.000000530 -0.000002494 -0.000002090 46 1 -0.000000359 0.000001716 -0.000000755 47 1 0.000000269 -0.000001297 -0.000001794 48 1 -0.000000604 0.000002930 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005849 RMS 0.000001601 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 0.000000047 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= -1.18D-11 DEPred=-2.70D-12 R= 4.37D+00 Trust test= 4.37D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.67156333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 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0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 -0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 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-0.00000 3.13788 D120 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.234744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749610 -1.702324 2.570489 2 9 0 -3.565002 -1.114146 1.737638 3 9 0 -6.999094 -1.095577 -1.435144 4 8 0 -0.862140 0.280388 -1.255500 5 7 0 -2.126944 2.034451 0.725050 6 7 0 1.548477 -1.023542 0.234896 7 7 0 -1.823584 2.734425 -0.388074 8 7 0 -3.505497 3.733564 0.729272 9 7 0 8.645239 0.941908 -1.674423 10 6 0 -1.552603 -0.212124 -0.136552 11 6 0 -0.885706 -1.564381 0.263664 12 6 0 -1.427509 0.802208 1.023161 13 6 0 -3.028599 -0.454418 -0.474301 14 6 0 -0.803196 -2.516066 -0.930954 15 6 0 0.477800 -1.384744 0.873828 16 6 0 -3.962326 -0.889763 0.466357 17 6 0 -3.505763 -0.248722 -1.770254 18 6 0 2.649115 -0.969161 1.059434 19 6 0 -5.297605 -1.112376 0.175631 20 6 0 -4.837406 -0.458879 -2.113371 21 6 0 -3.131508 2.640557 1.374599 22 6 0 2.401414 -1.305529 2.367221 23 6 0 -5.712465 -0.887626 -1.128193 24 6 0 3.944250 -0.567405 0.492925 25 6 0 -2.680129 3.741444 -0.342123 26 6 0 5.121836 -0.587641 1.254793 27 6 0 4.012562 -0.150907 -0.844281 28 6 0 6.331159 -0.200310 0.703298 29 6 0 5.217066 0.238072 -1.407323 30 6 0 6.385639 0.216287 -0.634569 31 6 0 7.631325 0.616241 -1.208078 32 1 0 -1.529127 -2.009799 1.028781 33 1 0 -0.369366 1.031732 1.173150 34 1 0 -1.842808 0.403462 1.948679 35 1 0 -0.146166 -2.103378 -1.697918 36 1 0 -1.793764 -2.677207 -1.363933 37 1 0 -0.405030 -3.482887 -0.612435 38 1 0 -1.058659 1.234904 -1.317617 39 1 0 -2.798047 0.078604 -2.523538 40 1 0 -5.985820 -1.448904 0.941739 41 1 0 -5.195613 -0.296198 -3.123579 42 1 0 -3.545603 2.261330 2.298573 43 1 0 3.084238 -1.338147 3.204198 44 1 0 -2.700283 4.504327 -1.108347 45 1 0 5.100860 -0.914280 2.289195 46 1 0 3.102672 -0.136223 -1.433617 47 1 0 7.236304 -0.220547 1.300739 48 1 0 5.259392 0.560125 -2.442407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433450 0.000000 3 F 8.743892 4.675455 0.000000 4 O 4.600769 4.267208 6.291880 0.000000 5 N 5.063961 3.606524 6.180725 2.932413 0.000000 6 N 2.560063 5.330489 8.709488 3.119710 4.806276 7 N 5.921078 4.728921 6.523126 2.774725 1.349457 8 N 7.144571 4.951832 6.341177 4.780280 2.188015 9 N 9.346239 12.843656 15.778268 9.539568 11.090132 10 C 3.853434 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090945 6.362329 2.389893 3.834728 12 C 3.661523 2.958339 6.378668 2.405043 1.447931 13 C 5.010277 2.369735 4.135110 2.417386 2.906182 14 C 3.915799 4.088317 6.376609 2.815841 5.020146 15 C 1.747397 4.142902 7.830639 3.016975 4.300897 16 C 5.223981 1.350692 3.588875 3.734327 3.462164 17 C 6.250057 3.613555 3.610100 2.744753 3.652474 18 C 2.535534 6.252698 9.966285 4.387392 5.651923 19 C 6.530865 2.332763 2.343063 4.864286 4.500831 20 C 7.395908 4.108364 2.353352 4.133425 4.649725 21 C 5.945911 3.797039 6.067254 4.199744 1.341055 22 C 1.710912 6.002593 10.142564 5.127380 5.861588 23 C 7.490153 3.588300 1.338984 4.990602 4.982871 24 C 3.976184 7.631324 11.124441 5.184316 6.609307 25 C 7.062651 5.355854 6.576088 4.014754 2.087749 26 C 4.699992 8.716163 12.426210 6.546985 7.726629 27 C 4.971358 8.063102 11.067885 4.910992 6.703142 28 C 6.074219 9.991945 13.530339 7.470711 8.748379 29 C 6.288584 9.425710 12.288774 6.081249 7.855474 30 C 6.761529 10.315652 13.472675 7.274611 8.810128 31 C 8.186043 11.705948 14.731973 8.500235 10.048488 32 H 2.768402 2.334408 6.068547 3.302691 4.099463 33 H 3.267985 3.890441 7.435182 2.589533 2.072515 34 H 3.397296 2.305130 6.347019 3.353151 2.058671 35 H 4.379790 4.946723 6.931618 2.527982 5.188052 36 H 4.785272 3.898742 5.440779 3.102749 5.164744 37 H 3.825519 4.595563 7.061004 3.845090 5.932526 38 H 5.197549 4.597214 6.382297 0.976513 2.439877 39 H 6.458071 4.490934 4.495786 2.323010 3.850849 40 H 6.934196 2.570191 2.607899 5.836986 5.203042 41 H 8.351364 5.192241 2.596606 4.754068 5.446155 42 H 5.850928 3.421822 6.093937 4.874069 2.130738 43 H 2.446364 6.812736 11.102068 6.171099 6.684086 44 H 7.997382 6.357248 7.067212 4.608913 3.128953 45 H 4.430972 8.685697 12.661456 7.039138 7.961326 46 H 4.901269 7.447891 10.147218 3.990617 6.059748 47 H 6.773856 10.847009 14.522303 8.507061 9.648152 48 H 7.112379 9.906861 12.410737 6.241807 8.170947 6 7 8 9 10 6 N 0.000000 7 N 5.087357 0.000000 8 N 6.958241 2.252903 0.000000 9 N 7.607399 10.698787 12.696907 0.000000 10 C 3.226929 2.969654 4.486858 10.377514 0.000000 11 C 2.493708 4.447933 5.928601 10.043733 1.559976 12 C 3.579275 2.425268 3.605171 10.428648 1.545785 13 C 4.666528 3.410018 4.383516 11.818143 1.533410 14 C 3.019470 5.376204 7.008327 10.088768 2.549673 15 C 1.298095 4.884292 6.487266 8.866451 2.553123 16 C 5.517284 4.294067 4.653275 12.918539 2.574774 17 C 5.492387 3.693145 4.701727 12.209571 2.546597 18 C 1.376308 5.984719 7.752669 6.861461 4.433725 19 C 6.846915 5.213873 5.196278 14.214277 3.864318 20 C 6.827350 4.717730 5.237478 13.562323 3.841697 21 C 6.052008 2.196928 1.323246 12.283066 3.593648 22 C 2.313833 6.462467 7.935170 7.769891 4.806107 23 C 7.389029 5.365671 5.447594 14.484102 4.329446 24 C 2.452421 6.704189 8.605401 5.392097 5.544174 25 C 6.396808 1.322826 1.352472 11.742077 4.116342 26 C 3.741536 7.872356 9.663325 4.830548 6.828249 27 C 2.828044 6.526397 8.607345 4.831674 5.610320 28 C 4.875568 8.735193 10.594142 3.509014 7.928379 29 C 4.212731 7.539324 9.636732 3.509856 6.902605 30 C 5.068657 8.590292 10.586117 2.591064 7.965378 31 C 6.463134 9.723909 11.726032 1.162565 9.283258 32 H 3.327852 4.960025 6.081280 10.933325 2.142473 33 H 2.963543 2.729713 4.163201 9.454091 2.159293 34 H 4.058843 3.300632 3.916767 11.109272 2.193480 35 H 2.788124 5.285240 7.158648 9.303930 2.827149 36 H 4.057270 5.498996 6.957695 11.052926 2.764283 37 H 3.253081 6.381034 7.968076 10.129856 3.498754 38 H 3.782596 1.922947 4.052169 9.714875 1.932041 39 H 5.264595 3.544457 4.943681 11.507175 2.708017 40 H 7.579327 6.049203 5.749358 15.054174 4.727130 41 H 7.569091 5.295116 5.825799 13.971476 4.711786 42 H 6.403030 3.226026 2.152159 12.889616 4.002482 43 H 3.357721 7.319629 8.675951 7.741080 5.824846 44 H 7.100254 2.102367 2.149253 11.905131 4.950400 45 H 4.105059 8.272167 9.904806 5.631902 7.116589 46 H 2.446793 5.796704 7.957464 5.651583 4.833190 47 H 5.842277 9.678094 11.460709 3.491130 8.905659 48 H 4.842195 7.688720 9.846499 3.492780 7.233022 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486174 17 C 3.568260 3.636861 1.396242 3.626174 4.914314 18 C 3.671852 4.444988 5.903706 4.274694 2.218506 19 C 4.435866 4.400180 2.450247 4.836796 5.823827 20 C 4.742190 4.801622 2.440974 4.680276 6.167009 21 C 4.894824 2.531136 3.606645 6.109613 5.429633 22 C 3.911152 4.572712 6.187380 4.755300 2.436552 23 C 5.068813 5.083769 2.796136 5.176064 6.524920 24 C 4.937105 5.568912 7.040520 5.325688 3.581816 25 C 5.633712 3.474503 4.212382 6.559423 6.142382 26 C 6.166597 6.699197 8.332893 6.603204 4.727322 27 C 5.217134 5.830106 7.057404 5.365912 4.119320 28 C 7.357793 7.829705 9.436969 7.676752 5.974427 29 C 6.579124 7.097597 8.327129 6.637451 5.504346 30 C 7.539898 8.008536 9.439460 7.696294 6.304056 31 C 8.914087 9.331424 10.738655 9.001627 7.714350 32 H 1.094437 2.813848 2.631897 2.150313 2.107715 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830705 4.230452 3.120610 35 H 2.164542 4.181930 3.539029 1.090978 2.742198 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408842 2.728672 3.779489 3.745089 39 H 3.758316 3.870536 2.129939 3.639789 4.941119 40 H 5.146289 5.084519 3.426270 5.612968 6.464295 41 H 5.626456 5.709690 3.426319 5.387833 7.025084 42 H 5.084484 2.870895 3.915535 6.385464 5.613512 43 H 4.945541 5.449211 7.188818 5.796474 3.496615 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353297 6.867952 8.598633 6.913245 4.857704 46 H 4.563722 5.238220 6.214018 4.601318 3.711208 47 H 8.297497 8.728386 10.419870 8.653520 6.871316 48 H 7.042626 7.535477 8.578668 6.964367 6.135434 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812392 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147090 2.424535 0.000000 21 C 3.738759 4.286969 6.822389 4.495998 4.968151 22 C 6.654572 7.289052 1.372883 8.007201 8.555293 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913190 7.792704 1.469597 9.263345 9.160898 25 C 4.872962 4.317715 7.249483 5.538847 5.043202 26 C 9.123317 9.148837 2.509595 10.488312 10.514162 27 C 8.115573 7.575764 2.480455 9.415087 8.945802 28 C 10.319270 10.143266 3.778282 11.676406 11.521169 29 C 9.436309 8.743937 3.759877 10.718571 10.103300 30 C 10.464978 9.967239 4.270426 11.786431 11.340170 31 C 11.810357 11.184763 5.698905 13.117164 12.547697 32 H 2.737016 3.852672 4.305993 3.966694 4.819044 33 H 4.135343 4.487781 3.623221 5.466240 5.743390 34 H 2.891724 4.125679 4.780400 4.168583 5.119717 35 H 4.551926 3.838212 4.086935 5.570422 4.988458 36 H 3.353741 2.998929 5.341283 4.134713 3.840103 37 H 4.532377 4.627624 4.294388 5.493420 5.571660 38 H 4.015975 2.897299 4.925024 5.070323 4.216759 39 H 3.351529 1.084177 6.603565 3.866747 2.148513 40 H 2.152476 3.866009 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915730 3.400197 1.084112 42 H 3.668796 4.780932 7.095497 4.354111 5.341680 43 H 7.573037 8.328273 2.219346 8.915070 9.581341 44 H 5.759223 4.866045 7.954521 6.319970 5.496433 45 H 9.244711 9.539185 2.743425 10.612939 10.879298 46 H 7.354721 6.617960 2.667359 8.608555 7.975652 47 H 11.249594 11.172456 4.654133 12.615867 12.549399 48 H 9.777687 8.828021 4.627651 11.004616 10.153422 21 22 23 24 25 21 C 0.000000 22 C 6.868051 0.000000 23 C 5.037199 8.844636 0.000000 24 C 7.818870 2.537352 9.797076 0.000000 25 C 2.088739 7.657321 5.589388 7.946439 0.000000 26 C 8.863030 3.025484 11.097327 1.402697 9.064313 27 C 7.984575 3.773950 9.757023 1.402233 7.758522 28 C 9.902689 4.408293 12.201461 2.424119 9.891089 29 C 9.121937 4.955581 10.990894 2.424829 8.704824 30 C 10.024467 5.215431 12.158388 2.801035 9.731414 31 C 11.251962 6.620267 13.428504 4.229533 10.809387 32 H 4.930824 4.211481 4.838607 5.685552 6.023370 33 H 3.202863 3.816519 6.126077 4.650509 3.870170 34 H 2.644789 4.594480 5.109627 6.045813 4.134127 35 H 6.391991 4.863341 5.725934 4.887792 6.513148 36 H 6.129252 5.779492 4.314439 6.389366 6.559636 37 H 6.991319 4.636309 5.930451 5.351457 7.578925 38 H 3.677036 5.657202 5.118488 5.617427 3.140621 39 H 4.676566 7.271158 3.372597 7.414510 4.264842 40 H 5.005812 8.508716 2.162030 9.979217 6.286144 41 H 5.754882 9.427749 2.144408 9.833095 5.510601 42 H 1.081211 6.934999 5.133609 8.207315 3.148502 43 H 7.603487 1.080668 9.816036 2.946976 8.462066 44 H 3.134424 8.477105 6.176308 8.510956 1.081432 45 H 9.013614 2.728768 11.340514 2.164407 9.441578 46 H 7.379810 4.037996 8.852374 2.146098 7.047585 47 H 10.755599 5.068603 13.191486 3.407417 10.804259 48 H 9.450129 5.897561 11.144720 3.408386 8.807269 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717029 2.451641 2.451806 1.428499 32 H 6.805066 6.137928 8.072440 7.516559 8.388428 33 H 5.725585 4.966886 6.829035 6.204592 7.040092 34 H 7.068948 6.511015 8.290311 7.818691 8.626445 35 H 6.226380 4.672886 7.165421 5.859274 7.012563 36 H 7.684369 6.353397 8.742016 7.592923 8.706717 37 H 6.512698 5.538137 7.608069 6.788619 7.732888 38 H 6.938118 5.278428 7.794444 6.355034 7.544648 39 H 8.800239 7.018332 9.686727 8.094036 9.376954 40 H 11.145394 10.239254 12.382400 11.570162 12.582155 41 H 11.211817 9.487191 12.145809 10.566687 11.856780 42 H 9.183170 8.533597 10.303155 9.726850 10.555335 43 H 2.918089 4.319896 4.253430 5.319732 5.296380 44 H 9.627986 8.173324 10.343241 8.998597 10.058118 45 H 1.084952 3.403793 2.130366 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147429 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357866 3.258343 0.000000 34 H 9.988473 2.601622 1.779663 0.000000 35 H 8.253826 3.058795 4.256966 4.739253 0.000000 36 H 9.985159 2.498109 4.714014 4.523972 1.776346 37 H 9.041053 2.475312 4.855035 4.871367 1.774353 38 H 8.712667 4.031752 2.592359 3.460473 3.481580 39 H 10.525744 4.311677 4.524649 4.584620 3.532020 40 H 13.939626 4.492693 6.144238 4.648627 6.441870 41 H 13.001232 5.798417 6.596813 6.120345 5.549353 42 H 11.829059 4.890919 3.587056 2.544329 6.824866 43 H 6.630521 5.144579 4.654983 5.374506 5.920459 44 H 11.039442 6.955053 4.764171 5.186305 7.108648 45 H 4.580029 6.837071 5.912351 7.075799 6.696441 46 H 4.596277 5.570212 4.496042 6.015726 3.807165 47 H 2.674026 8.950317 7.709130 9.123568 8.187665 48 H 2.674469 8.045971 6.706533 8.351493 6.071950 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154007 4.697133 2.411793 0.000000 40 H 4.939452 6.139851 6.048506 4.950082 0.000000 41 H 4.509782 6.277780 4.766567 2.499770 4.298833 42 H 6.393124 7.164719 4.507247 5.345642 4.643436 43 H 6.815850 5.598355 6.650639 8.331592 9.348633 44 H 7.243033 8.325244 3.664403 4.647509 7.102011 45 H 7.999319 6.732906 7.454379 9.302739 11.181053 46 H 5.516933 4.917161 4.382935 6.004379 9.485049 47 H 9.730251 8.526023 8.819328 10.742569 13.283912 48 H 7.835205 7.195861 6.452771 8.072223 11.914002 41 42 43 44 45 41 H 0.000000 42 H 6.217976 0.000000 43 H 10.472934 7.598104 0.000000 44 H 5.773462 4.165658 9.284031 0.000000 45 H 11.648928 9.211184 2.254697 10.087737 0.000000 46 H 8.470130 7.992313 4.791063 7.437391 4.296214 47 H 13.195942 11.108776 4.702322 11.263387 2.453249 48 H 10.512108 10.143911 6.341836 8.982922 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758339 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1503782078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2413 744. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3075 1982. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002936 -0.000001865 2 9 0.000000432 -0.000002113 -0.000000438 3 9 -0.000000310 0.000001390 0.000000436 4 8 -0.000000269 0.000001397 0.000000638 5 7 0.000000283 -0.000001228 0.000003021 6 7 0.000000332 -0.000000187 -0.000001336 7 7 -0.000000098 0.000000370 0.000003514 8 7 0.000000303 -0.000001081 0.000004978 9 7 -0.000000339 0.000002191 -0.000000813 10 6 -0.000000063 0.000000077 0.000000125 11 6 0.000000049 -0.000000328 -0.000001546 12 6 0.000000204 -0.000001318 0.000001312 13 6 -0.000000110 0.000000432 0.000000357 14 6 -0.000000140 0.000001020 -0.000002584 15 6 0.000000268 -0.000001056 -0.000001636 16 6 0.000000247 -0.000000677 0.000000080 17 6 -0.000000399 0.000001885 0.000000583 18 6 0.000000341 -0.000001092 -0.000001643 19 6 0.000000096 -0.000000410 0.000000097 20 6 -0.000000387 0.000002265 0.000000625 21 6 0.000000025 -0.000001316 0.000003671 22 6 0.000000622 -0.000002645 -0.000002171 23 6 -0.000000315 0.000001068 0.000000341 24 6 0.000000057 -0.000000487 -0.000001416 25 6 -0.000000570 0.000000473 0.000005259 26 6 0.000000078 -0.000001297 -0.000001810 27 6 -0.000000227 0.000000983 -0.000000788 28 6 0.000000146 -0.000000664 -0.000001389 29 6 -0.000000520 0.000001726 -0.000000915 30 6 -0.000000138 0.000000904 -0.000001085 31 6 -0.000000161 0.000001646 -0.000001013 32 1 0.000000257 -0.000001257 -0.000001827 33 1 0.000000291 -0.000001368 0.000001357 34 1 0.000000413 -0.000002326 0.000001011 35 1 -0.000000308 0.000001922 -0.000002267 36 1 -0.000000230 0.000001472 -0.000002552 37 1 -0.000000014 0.000000657 -0.000003778 38 1 -0.000000353 0.000001444 0.000001777 39 1 -0.000000588 0.000002768 0.000000818 40 1 0.000000248 -0.000001298 -0.000000187 41 1 -0.000000705 0.000003379 0.000000951 42 1 0.000000468 -0.000002826 0.000003534 43 1 0.000000739 -0.000003582 -0.000002147 44 1 -0.000000363 0.000001080 0.000005900 45 1 0.000000573 -0.000002444 -0.000002130 46 1 -0.000000280 0.000001699 -0.000000760 47 1 0.000000345 -0.000001249 -0.000001793 48 1 -0.000000540 0.000002934 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005900 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000060 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= -9.09D-13 DEPred=-6.23D-12 R= 1.46D-01 Trust test= 1.46D-01 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.89079573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31844 0.68156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 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-3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13788 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 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 0.000020 0.000004 NO Predicted change in Energy=-1.452154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749609 -1.702325 2.570484 2 9 0 -3.565001 -1.114153 1.737635 3 9 0 -6.999094 -1.095574 -1.435145 4 8 0 -0.862141 0.280396 -1.255499 5 7 0 -2.126946 2.034450 0.725058 6 7 0 1.548478 -1.023542 0.234893 7 7 0 -1.823587 2.734428 -0.388063 8 7 0 -3.505501 3.733560 0.729287 9 7 0 8.645244 0.941896 -1.674424 10 6 0 -1.552603 -0.212121 -0.136553 11 6 0 -0.885705 -1.564380 0.263658 12 6 0 -1.427509 0.802205 1.023164 13 6 0 -3.028599 -0.454416 -0.474302 14 6 0 -0.803194 -2.516060 -0.930964 15 6 0 0.477800 -1.384744 0.873823 16 6 0 -3.962326 -0.889765 0.466355 17 6 0 -3.505764 -0.248715 -1.770254 18 6 0 2.649115 -0.969160 1.059431 19 6 0 -5.297604 -1.112378 0.175629 20 6 0 -4.837408 -0.458872 -2.113371 21 6 0 -3.131511 2.640551 1.374609 22 6 0 2.401412 -1.305530 2.367218 23 6 0 -5.712465 -0.887623 -1.128194 24 6 0 3.944251 -0.567406 0.492924 25 6 0 -2.680133 3.741446 -0.342108 26 6 0 5.121830 -0.587605 1.254803 27 6 0 4.012571 -0.150945 -0.844293 28 6 0 6.331154 -0.200278 0.703309 29 6 0 5.217076 0.238030 -1.407336 30 6 0 6.385642 0.216280 -0.634570 31 6 0 7.631329 0.616231 -1.208079 32 1 0 -1.529126 -2.009802 1.028773 33 1 0 -0.369367 1.031730 1.173153 34 1 0 -1.842808 0.403456 1.948681 35 1 0 -0.146165 -2.103368 -1.697927 36 1 0 -1.793762 -2.677200 -1.363944 37 1 0 -0.405027 -3.482881 -0.612449 38 1 0 -1.058661 1.234911 -1.317612 39 1 0 -2.798050 0.078615 -2.523537 40 1 0 -5.985819 -1.448909 0.941736 41 1 0 -5.195615 -0.296187 -3.123578 42 1 0 -3.545605 2.261320 2.298583 43 1 0 3.084236 -1.338152 3.204195 44 1 0 -2.700289 4.504331 -1.108330 45 1 0 5.100848 -0.914211 2.289216 46 1 0 3.102687 -0.136287 -1.433638 47 1 0 7.236293 -0.220487 1.300759 48 1 0 5.259408 0.560054 -2.442429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433446 0.000000 3 F 8.743890 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063956 3.606523 6.180725 2.932412 0.000000 6 N 2.560063 5.330488 8.709489 3.119712 4.806278 7 N 5.921074 4.728920 6.523126 2.774725 1.349457 8 N 7.144566 4.951831 6.341175 4.780280 2.188015 9 N 9.346240 12.843658 15.778271 9.539573 11.090142 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090944 6.362329 2.389893 3.834728 12 C 3.661518 2.958338 6.378668 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906182 14 C 3.915801 4.088317 6.376610 2.815841 5.020146 15 C 1.747397 4.142901 7.830639 3.016976 4.300897 16 C 5.223977 1.350692 3.588875 3.734327 3.462164 17 C 6.250055 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252697 9.966285 4.387393 5.651923 19 C 6.530862 2.332763 2.343063 4.864286 4.500830 20 C 7.395906 4.108364 2.353352 4.133425 4.649724 21 C 5.945905 3.797038 6.067252 4.199744 1.341055 22 C 1.710911 6.002590 10.142562 5.127379 5.861585 23 C 7.490151 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631324 11.124442 5.184318 6.609309 25 C 7.062646 5.355853 6.576087 4.014754 2.087749 26 C 4.699992 8.716157 12.426208 6.546980 7.726613 27 C 4.971359 8.063108 11.067890 4.911004 6.703169 28 C 6.074219 9.991941 13.530339 7.470708 8.748368 29 C 6.288584 9.425715 12.288779 6.081261 7.855500 30 C 6.761530 10.315653 13.472678 7.274616 8.810135 31 C 8.186044 11.705950 14.731976 8.500239 10.048497 32 H 2.768402 2.334407 6.068546 3.302691 4.099463 33 H 3.267981 3.890441 7.435182 2.589533 2.072515 34 H 3.397290 2.305130 6.347019 3.353151 2.058671 35 H 4.379792 4.946723 6.931619 2.527982 5.188052 36 H 4.785273 3.898742 5.440780 3.102749 5.164744 37 H 3.825523 4.595563 7.061005 3.845090 5.932526 38 H 5.197547 4.597213 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323010 3.850849 40 H 6.934193 2.570191 2.607899 5.836986 5.203042 41 H 8.351363 5.192241 2.596606 4.754068 5.446155 42 H 5.850921 3.421821 6.093936 4.874068 2.130738 43 H 2.446364 6.812732 11.102066 6.171099 6.684083 44 H 7.997378 6.357248 7.067211 4.608913 3.128953 45 H 4.430973 8.685687 12.661452 7.039129 7.961294 46 H 4.901269 7.447902 10.147226 3.990641 6.059795 47 H 6.773856 10.847002 14.522300 8.507055 9.648130 48 H 7.112379 9.906871 12.410745 6.241825 8.170988 6 7 8 9 10 6 N 0.000000 7 N 5.087360 0.000000 8 N 6.958243 2.252903 0.000000 9 N 7.607399 10.698800 12.696922 0.000000 10 C 3.226930 2.969654 4.486858 10.377518 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428655 1.545785 13 C 4.666530 3.410017 4.383515 11.818147 1.533410 14 C 3.019469 5.376204 7.008327 10.088764 2.549673 15 C 1.298095 4.884293 6.487266 8.866451 2.553124 16 C 5.517284 4.294067 4.653274 12.918542 2.574774 17 C 5.492388 3.693145 4.701726 12.209575 2.546597 18 C 1.376308 5.984720 7.752669 6.861461 4.433726 19 C 6.846915 5.213872 5.196276 14.214280 3.864318 20 C 6.827352 4.717729 5.237477 13.562327 3.841697 21 C 6.052011 2.196928 1.323246 12.283078 3.593648 22 C 2.313833 6.462465 7.935167 7.769892 4.806105 23 C 7.389031 5.365671 5.447593 14.484105 4.329446 24 C 2.452421 6.704193 8.605405 5.392098 5.544175 25 C 6.396811 1.322826 1.352472 11.742092 4.116342 26 C 3.741537 7.872340 9.663306 4.830548 6.828244 27 C 2.828042 6.526428 8.607377 4.831674 5.610330 28 C 4.875569 8.735182 10.594128 3.509014 7.928376 29 C 4.212730 7.539354 9.636765 3.509857 6.902615 30 C 5.068657 8.590302 10.586127 2.591064 7.965381 31 C 6.463134 9.723920 11.726044 1.162565 9.283262 32 H 3.327852 4.960025 6.081279 10.933325 2.142473 33 H 2.963546 2.729713 4.163201 9.454098 2.159292 34 H 4.058844 3.300632 3.916767 11.109277 2.193480 35 H 2.788124 5.285240 7.158648 9.303927 2.827149 36 H 4.057269 5.498996 6.957695 11.052923 2.764283 37 H 3.253079 6.381034 7.968075 10.129849 3.498754 38 H 3.782599 1.922947 4.052168 9.714883 1.932041 39 H 5.264597 3.544457 4.943681 11.507181 2.708017 40 H 7.579327 6.049203 5.749357 15.054177 4.727129 41 H 7.569093 5.295116 5.825798 13.971481 4.711786 42 H 6.403032 3.226026 2.152159 12.889626 4.002481 43 H 3.357721 7.319628 8.675948 7.741082 5.824845 44 H 7.100257 2.102367 2.149253 11.905147 4.950400 45 H 4.105062 8.272134 9.904767 5.631901 7.116579 46 H 2.446790 5.796758 7.957519 5.651584 4.833208 47 H 5.842278 9.678072 11.460681 3.491130 8.905652 48 H 4.842193 7.688767 9.846551 3.492781 7.233037 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486173 17 C 3.568260 3.636861 1.396242 3.626175 4.914314 18 C 3.671853 4.444988 5.903706 4.274695 2.218506 19 C 4.435866 4.400180 2.450247 4.836796 5.823827 20 C 4.742189 4.801622 2.440974 4.680276 6.167009 21 C 4.894824 2.531137 3.606644 6.109612 5.429633 22 C 3.911152 4.572709 6.187379 4.755301 2.436552 23 C 5.068812 5.083769 2.796136 5.176065 6.524920 24 C 4.937105 5.568914 7.040521 5.325687 3.581816 25 C 5.633712 3.474503 4.212382 6.559423 6.142382 26 C 6.166598 6.699184 8.332889 6.603213 4.727323 27 C 5.217132 5.830126 7.057412 5.365899 4.119319 28 C 7.357794 7.829696 9.436967 7.676758 5.974428 29 C 6.579122 7.097615 8.327136 6.637439 5.504345 30 C 7.539898 8.008541 9.439463 7.696291 6.304056 31 C 8.914087 9.331430 10.738659 9.001623 7.714350 32 H 1.094437 2.813848 2.631896 2.150313 2.107715 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830705 4.230452 3.120609 35 H 2.164542 4.181930 3.539029 1.090978 2.742198 36 H 2.170719 4.235409 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728672 3.779489 3.745089 39 H 3.758317 3.870536 2.129939 3.639790 4.941120 40 H 5.146288 5.084519 3.426270 5.612969 6.464294 41 H 5.626456 5.709690 3.426319 5.387834 7.025085 42 H 5.084483 2.870895 3.915534 6.385464 5.613512 43 H 4.945541 5.449208 7.188817 5.796475 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979283 45 H 6.353301 6.867928 8.598626 6.913262 4.857707 46 H 4.563719 5.238255 6.214032 4.601293 3.711206 47 H 8.297499 8.728369 10.419865 8.653531 6.871317 48 H 7.042623 7.535505 8.578679 6.964348 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812393 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147091 2.424535 0.000000 21 C 3.738758 4.286968 6.822389 4.495997 4.968150 22 C 6.654570 7.289051 1.372883 8.007199 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913190 7.792706 1.469597 9.263345 9.160900 25 C 4.872961 4.317714 7.249484 5.538846 5.043201 26 C 9.123312 9.148835 2.509595 10.488308 10.514161 27 C 8.115579 7.575772 2.480455 9.415092 8.945809 28 C 10.319267 10.143265 3.778282 11.676404 11.521169 29 C 9.436316 8.743945 3.759877 10.718577 10.103307 30 C 10.464980 9.967242 4.270426 11.786433 11.340174 31 C 11.810359 11.184767 5.698905 13.117167 12.547701 32 H 2.737015 3.852671 4.305993 3.966693 4.819043 33 H 4.135343 4.487780 3.623221 5.466240 5.743389 34 H 2.891724 4.125679 4.780399 4.168583 5.119717 35 H 4.551926 3.838212 4.086936 5.570422 4.988458 36 H 3.353742 2.998929 5.341284 4.134714 3.840104 37 H 4.532377 4.627625 4.294388 5.493420 5.571660 38 H 4.015975 2.897299 4.925025 5.070323 4.216759 39 H 3.351529 1.084177 6.603567 3.866747 2.148513 40 H 2.152476 3.866009 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915731 3.400197 1.084112 42 H 3.668795 4.780931 7.095496 4.354110 5.341679 43 H 7.573034 8.328272 2.219346 8.915068 9.581340 44 H 5.759222 4.866044 7.954522 6.319970 5.496432 45 H 9.244704 9.539180 2.743426 10.612933 10.879294 46 H 7.354733 6.617973 2.667358 8.608564 7.975663 47 H 11.249588 11.172453 4.654133 12.615862 12.549397 48 H 9.777697 8.828033 4.627650 11.004625 10.153432 21 22 23 24 25 21 C 0.000000 22 C 6.868047 0.000000 23 C 5.037198 8.844634 0.000000 24 C 7.818873 2.537353 9.797078 0.000000 25 C 2.088739 7.657318 5.589387 7.946443 0.000000 26 C 8.863012 3.025484 11.097325 1.402697 9.064295 27 C 7.984604 3.773951 9.757029 1.402233 7.758556 28 C 9.902676 4.408293 12.201459 2.424119 9.891077 29 C 9.121965 4.955582 10.990900 2.424829 8.704858 30 C 10.024475 5.215431 12.158391 2.801035 9.731424 31 C 11.251973 6.620268 13.428507 4.229533 10.809400 32 H 4.930823 4.211480 4.838607 5.685552 6.023370 33 H 3.202863 3.816516 6.126077 4.650510 3.870171 34 H 2.644789 4.594477 5.109627 6.045813 4.134127 35 H 6.391990 4.863342 5.725934 4.887792 6.513148 36 H 6.129252 5.779493 4.314440 6.389365 6.559636 37 H 6.991319 4.636310 5.930452 5.351455 7.578925 38 H 3.677035 5.657201 5.118488 5.617430 3.140621 39 H 4.676565 7.271158 3.372597 7.414513 4.264841 40 H 5.005810 8.508714 2.162030 9.979217 6.286144 41 H 5.754881 9.427749 2.144408 9.833097 5.510600 42 H 1.081211 6.934995 5.133608 8.207317 3.148502 43 H 7.603484 1.080668 9.816034 2.946976 8.462064 44 H 3.134424 8.477103 6.176307 8.510961 1.081432 45 H 9.013578 2.728767 11.340509 2.164407 9.441541 46 H 7.379858 4.037997 8.852384 2.146097 7.047642 47 H 10.755574 5.068602 13.191483 3.407417 10.804233 48 H 9.450174 5.897563 11.144729 3.408386 8.807322 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805068 6.137926 8.072442 7.516557 8.388427 33 H 5.725570 4.966909 6.829025 6.204613 7.040097 34 H 7.068936 6.511032 8.290302 7.818707 8.626449 35 H 6.226389 4.672872 7.165428 5.859262 7.012561 36 H 7.684377 6.353386 8.742022 7.592912 8.706715 37 H 6.512710 5.538116 7.608077 6.788599 7.732883 38 H 6.938109 5.278449 7.794438 6.355053 7.544655 39 H 8.800238 7.018341 9.686727 8.094045 9.376958 40 H 11.145390 10.239259 12.382397 11.570167 12.582156 41 H 11.211816 9.487198 12.145809 10.566694 11.856783 42 H 9.183152 8.533623 10.303143 9.726876 10.555342 43 H 2.918088 4.319899 4.253430 5.319734 5.296382 44 H 9.627968 8.173359 10.343228 8.998634 10.058130 45 H 1.084952 3.403793 2.130365 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147429 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357873 3.258343 0.000000 34 H 9.988478 2.601622 1.779663 0.000000 35 H 8.253823 3.058795 4.256966 4.739252 0.000000 36 H 9.985156 2.498108 4.714014 4.523973 1.776346 37 H 9.041046 2.475313 4.855035 4.871367 1.774353 38 H 8.712674 4.031751 2.592358 3.460473 3.481579 39 H 10.525749 4.311676 4.524649 4.584620 3.532021 40 H 13.939628 4.492692 6.144238 4.648627 6.441870 41 H 13.001236 5.798417 6.596813 6.120345 5.549354 42 H 11.829068 4.890919 3.587057 2.544329 6.824865 43 H 6.630523 5.144578 4.654980 5.374502 5.920460 44 H 11.039457 6.955052 4.764171 5.186305 7.108647 45 H 4.580028 6.837076 5.912321 7.075774 6.696458 46 H 4.596277 5.570208 4.496085 6.015756 3.807137 47 H 2.674027 8.950319 7.709111 9.123552 8.187677 48 H 2.674469 8.045968 6.706565 8.351517 6.071929 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154008 4.697134 2.411793 0.000000 40 H 4.939453 6.139851 6.048506 4.950082 0.000000 41 H 4.509783 6.277780 4.766567 2.499769 4.298833 42 H 6.393124 7.164718 4.507247 5.345641 4.643434 43 H 6.815850 5.598356 6.650638 8.331592 9.348630 44 H 7.243033 8.325244 3.664403 4.647509 7.102010 45 H 7.999335 6.732933 7.454361 9.302735 11.181046 46 H 5.516911 4.917123 4.382974 6.004394 9.485057 47 H 9.730261 8.526040 8.819315 10.742567 13.283907 48 H 7.835187 7.195830 6.452801 8.072236 11.914010 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598100 0.000000 44 H 5.773461 4.165658 9.284030 0.000000 45 H 11.648925 9.211148 2.254693 10.087699 0.000000 46 H 8.470140 7.992357 4.791066 7.437452 4.296215 47 H 13.195940 11.108751 4.702321 11.263360 2.453248 48 H 10.512118 10.143952 6.341839 8.982980 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502906495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3585 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3377 2814. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002947 -0.000002007 2 9 0.000000443 -0.000002129 -0.000000339 3 9 -0.000000263 0.000001393 0.000000450 4 8 -0.000000286 0.000001367 0.000000603 5 7 0.000000128 -0.000000989 0.000002930 6 7 0.000000166 -0.000000231 -0.000001412 7 7 -0.000000153 0.000000378 0.000003593 8 7 0.000000104 -0.000000995 0.000005114 9 7 -0.000000429 0.000002165 -0.000000783 10 6 0.000000012 0.000000072 0.000000202 11 6 0.000000095 -0.000000343 -0.000001486 12 6 0.000000210 -0.000001243 0.000001339 13 6 -0.000000073 0.000000433 0.000000267 14 6 -0.000000128 0.000001002 -0.000002595 15 6 0.000000253 -0.000001010 -0.000001569 16 6 0.000000078 -0.000000699 -0.000000003 17 6 -0.000000417 0.000001887 0.000000577 18 6 0.000000245 -0.000001149 -0.000001621 19 6 0.000000093 -0.000000392 0.000000035 20 6 -0.000000481 0.000002227 0.000000697 21 6 0.000000188 -0.000001621 0.000003819 22 6 0.000000604 -0.000002640 -0.000001978 23 6 -0.000000232 0.000001086 0.000000361 24 6 0.000000117 -0.000000464 -0.000001446 25 6 -0.000000272 0.000000315 0.000005051 26 6 0.000000270 -0.000001297 -0.000001747 27 6 -0.000000205 0.000001060 -0.000000959 28 6 0.000000154 -0.000000655 -0.000001477 29 6 -0.000000424 0.000001746 -0.000000849 30 6 -0.000000195 0.000000892 -0.000001082 31 6 -0.000000131 0.000001652 -0.000001007 32 1 0.000000293 -0.000001249 -0.000001845 33 1 0.000000247 -0.000001375 0.000001362 34 1 0.000000424 -0.000002318 0.000000987 35 1 -0.000000311 0.000001920 -0.000002273 36 1 -0.000000229 0.000001478 -0.000002553 37 1 -0.000000026 0.000000664 -0.000003784 38 1 -0.000000346 0.000001463 0.000001759 39 1 -0.000000565 0.000002771 0.000000827 40 1 0.000000264 -0.000001293 -0.000000197 41 1 -0.000000696 0.000003379 0.000000947 42 1 0.000000451 -0.000002773 0.000003500 43 1 0.000000769 -0.000003584 -0.000002138 44 1 -0.000000388 0.000001132 0.000005875 45 1 0.000000556 -0.000002473 -0.000002111 46 1 -0.000000305 0.000001714 -0.000000755 47 1 0.000000325 -0.000001272 -0.000001799 48 1 -0.000000560 0.000002945 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005875 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000018 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= -6.64D-11 DEPred=-1.45D-11 R= 4.57D+00 Trust test= 4.57D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.77152944D-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= 1.01657685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13421 -0.00000 0.00000 0.00000 0.00000 3.13421 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 -0.00000 0.00000 0.00000 0.00000 1.09876 D12 -3.12427 0.00000 0.00000 0.00000 0.00000 -3.12427 D13 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 D14 -2.08959 0.00000 0.00000 0.00000 0.00000 -2.08959 D15 -0.02944 0.00000 0.00000 0.00000 0.00000 -0.02944 D16 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D17 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D18 -3.10441 -0.00000 0.00000 -0.00000 -0.00000 -3.10441 D19 0.04457 -0.00000 0.00000 -0.00000 -0.00000 0.04457 D20 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D21 -3.12260 -0.00000 0.00000 -0.00000 -0.00000 -3.12260 D22 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D23 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13490 D24 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D25 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D26 0.00806 -0.00000 0.00000 -0.00000 -0.00000 0.00806 D27 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D30 -0.92046 0.00000 0.00000 0.00000 0.00000 -0.92046 D31 1.24678 0.00000 0.00000 0.00000 0.00000 1.24678 D32 -2.98774 0.00000 0.00000 0.00000 0.00000 -2.98774 D33 -2.99102 -0.00000 0.00000 0.00000 0.00000 -2.99102 D34 -0.82378 0.00000 0.00000 0.00000 0.00000 -0.82378 D35 1.22488 -0.00000 0.00000 0.00000 0.00000 1.22488 D36 1.17607 0.00000 0.00000 0.00000 0.00000 1.17607 D37 -2.93987 0.00000 0.00000 0.00000 0.00000 -2.93987 D38 -0.89121 0.00000 0.00000 0.00000 0.00000 -0.89121 D39 1.16809 -0.00000 0.00000 -0.00000 -0.00000 1.16809 D40 -0.91638 -0.00000 0.00000 -0.00000 -0.00000 -0.91639 D41 -3.01735 -0.00000 0.00000 -0.00000 -0.00000 -3.01735 D42 -3.06381 0.00000 0.00000 -0.00000 -0.00000 -3.06381 D43 1.13490 0.00000 0.00000 -0.00000 -0.00000 1.13490 D44 -0.96607 0.00000 0.00000 -0.00000 -0.00000 -0.96607 D45 -0.95780 0.00000 0.00000 -0.00000 -0.00000 -0.95780 D46 -3.04228 0.00000 0.00000 -0.00000 -0.00000 -3.04228 D47 1.13994 0.00000 0.00000 -0.00000 -0.00000 1.13994 D48 -3.09302 0.00000 0.00000 0.00000 0.00000 -3.09302 D49 0.05330 0.00000 0.00000 0.00000 0.00000 0.05330 D50 1.12966 -0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98314 0.00000 0.00000 0.00000 0.00000 -0.98314 D53 2.16317 0.00000 0.00000 0.00000 0.00000 2.16317 D54 1.12620 -0.00000 0.00000 0.00000 0.00000 1.12620 D55 -0.97610 -0.00000 0.00000 0.00000 0.00000 -0.97610 D56 -3.06537 -0.00000 0.00000 0.00000 0.00000 -3.06537 D57 -1.06867 0.00000 0.00000 0.00000 0.00000 -1.06867 D58 3.11222 0.00000 0.00000 0.00000 0.00000 3.11222 D59 1.02295 0.00000 0.00000 0.00000 0.00000 1.02295 D60 -3.11750 -0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 0.00000 0.00000 1.06339 D62 -1.02589 -0.00000 0.00000 0.00000 0.00000 -1.02588 D63 1.92460 -0.00000 0.00000 0.00000 0.00000 1.92460 D64 -1.24467 0.00000 0.00000 0.00000 0.00000 -1.24466 D65 -2.17971 -0.00000 0.00000 0.00000 0.00000 -2.17971 D66 0.93421 0.00000 0.00000 0.00000 0.00000 0.93421 D67 -0.11354 0.00000 0.00000 0.00000 0.00000 -0.11354 D68 3.00038 0.00000 0.00000 0.00000 0.00000 3.00039 D69 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D70 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D72 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D73 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13870 0.00000 0.00000 0.00000 0.00000 -3.13870 D78 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D79 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D80 -3.13940 -0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D82 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 -0.00000 0.00000 0.00000 0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D87 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D88 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D89 -3.05746 -0.00000 0.00000 -0.00000 -0.00000 -3.05746 D90 0.08461 -0.00000 0.00000 -0.00000 -0.00000 0.08461 D91 0.08767 -0.00000 0.00000 -0.00000 -0.00000 0.08767 D92 -3.05344 -0.00000 0.00000 -0.00000 -0.00000 -3.05345 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D95 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 0.00000 0.00000 -0.00000 -0.00000 3.13810 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01069 0.00000 0.00000 -0.00000 -0.00000 0.01069 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13137 -0.00000 0.00000 -0.00000 -0.00000 -3.13137 D105 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D112 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-1.449585D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749609 -1.702330 2.570482 2 9 0 -3.564999 -1.114152 1.737636 3 9 0 -6.999096 -1.095572 -1.435141 4 8 0 -0.862142 0.280394 -1.255501 5 7 0 -2.126943 2.034449 0.725056 6 7 0 1.548477 -1.023543 0.234892 7 7 0 -1.823585 2.734427 -0.388065 8 7 0 -3.505497 3.733562 0.729286 9 7 0 8.645243 0.941902 -1.674421 10 6 0 -1.552603 -0.212123 -0.136554 11 6 0 -0.885706 -1.564381 0.263656 12 6 0 -1.427507 0.802204 1.023162 13 6 0 -3.028600 -0.454416 -0.474302 14 6 0 -0.803195 -2.516061 -0.930966 15 6 0 0.477800 -1.384746 0.873822 16 6 0 -3.962325 -0.889764 0.466356 17 6 0 -3.505765 -0.248716 -1.770254 18 6 0 2.649115 -0.969162 1.059431 19 6 0 -5.297605 -1.112376 0.175631 20 6 0 -4.837410 -0.458872 -2.113369 21 6 0 -3.131507 2.640552 1.374609 22 6 0 2.401412 -1.305534 2.367217 23 6 0 -5.712466 -0.887622 -1.128192 24 6 0 3.944250 -0.567406 0.492924 25 6 0 -2.680131 3.741446 -0.342110 26 6 0 5.121828 -0.587604 1.254805 27 6 0 4.012571 -0.150945 -0.844293 28 6 0 6.331153 -0.200275 0.703311 29 6 0 5.217076 0.238031 -1.407335 30 6 0 6.385641 0.216283 -0.634568 31 6 0 7.631328 0.616236 -1.208077 32 1 0 -1.529127 -2.009803 1.028771 33 1 0 -0.369365 1.031728 1.173150 34 1 0 -1.842806 0.403456 1.948679 35 1 0 -0.146165 -2.103370 -1.697928 36 1 0 -1.793763 -2.677201 -1.363945 37 1 0 -0.405029 -3.482883 -0.612450 38 1 0 -1.058661 1.234909 -1.317615 39 1 0 -2.798051 0.078613 -2.523537 40 1 0 -5.985819 -1.448907 0.941739 41 1 0 -5.195618 -0.296187 -3.123576 42 1 0 -3.545600 2.261322 2.298583 43 1 0 3.084235 -1.338156 3.204194 44 1 0 -2.700287 4.504331 -1.108332 45 1 0 5.100847 -0.914209 2.289217 46 1 0 3.102686 -0.136289 -1.433638 47 1 0 7.236291 -0.220482 1.300761 48 1 0 5.259408 0.560055 -2.442428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433444 0.000000 3 F 8.743889 4.675455 0.000000 4 O 4.600769 4.267208 6.291880 0.000000 5 N 5.063957 3.606523 6.180725 2.932412 0.000000 6 N 2.560063 5.330487 8.709490 3.119713 4.806276 7 N 5.921076 4.728920 6.523126 2.774725 1.349457 8 N 7.144567 4.951831 6.341176 4.780280 2.188015 9 N 9.346240 12.843656 15.778272 9.539572 11.090137 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090944 6.362329 2.389893 3.834728 12 C 3.661520 2.958338 6.378668 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906182 14 C 3.915800 4.088318 6.376611 2.815840 5.020146 15 C 1.747397 4.142900 7.830638 3.016977 4.300897 16 C 5.223977 1.350692 3.588875 3.734327 3.462164 17 C 6.250055 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252695 9.966285 4.387393 5.651921 19 C 6.530861 2.332763 2.343063 4.864286 4.500830 20 C 7.395906 4.108364 2.353352 4.133425 4.649724 21 C 5.945906 3.797039 6.067253 4.199744 1.341055 22 C 1.710911 6.002588 10.142561 5.127381 5.861585 23 C 7.490150 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631322 11.124442 5.184319 6.609306 25 C 7.062648 5.355853 6.576087 4.014754 2.087749 26 C 4.699992 8.716155 12.426208 6.546980 7.726609 27 C 4.971358 8.063107 11.067891 4.911004 6.703166 28 C 6.074219 9.991938 13.530339 7.470708 8.748363 29 C 6.288584 9.425714 12.288780 6.081261 7.855496 30 C 6.761530 10.315651 13.472679 7.274615 8.810131 31 C 8.186044 11.705948 14.731977 8.500239 10.048492 32 H 2.768402 2.334407 6.068545 3.302691 4.099463 33 H 3.267983 3.890440 7.435182 2.589533 2.072515 34 H 3.397291 2.305129 6.347019 3.353151 2.058671 35 H 4.379791 4.946724 6.931621 2.527982 5.188052 36 H 4.785273 3.898744 5.440782 3.102748 5.164744 37 H 3.825522 4.595564 7.061005 3.845090 5.932526 38 H 5.197548 4.597213 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323010 3.850850 40 H 6.934191 2.570191 2.607899 5.836986 5.203042 41 H 8.351363 5.192241 2.596606 4.754068 5.446155 42 H 5.850922 3.421821 6.093937 4.874068 2.130738 43 H 2.446364 6.812730 11.102065 6.171100 6.684083 44 H 7.997380 6.357248 7.067211 4.608913 3.128953 45 H 4.430973 8.685684 12.661451 7.039129 7.961289 46 H 4.901269 7.447901 10.147228 3.990641 6.059793 47 H 6.773856 10.846999 14.522300 8.507054 9.648125 48 H 7.112379 9.906869 12.410747 6.241824 8.170984 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958241 2.252903 0.000000 9 N 7.607399 10.698795 12.696915 0.000000 10 C 3.226930 2.969654 4.486858 10.377517 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579275 2.425268 3.605171 10.428651 1.545785 13 C 4.666529 3.410017 4.383516 11.818146 1.533410 14 C 3.019470 5.376203 7.008327 10.088766 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294067 4.653275 12.918541 2.574774 17 C 5.492389 3.693144 4.701727 12.209576 2.546597 18 C 1.376308 5.984719 7.752667 6.861462 4.433725 19 C 6.846915 5.213872 5.196277 14.214279 3.864318 20 C 6.827352 4.717729 5.237478 13.562328 3.841697 21 C 6.052008 2.196928 1.323246 12.283071 3.593648 22 C 2.313833 6.462466 7.935166 7.769892 4.806105 23 C 7.389031 5.365671 5.447593 14.484106 4.329446 24 C 2.452421 6.704191 8.605401 5.392098 5.544174 25 C 6.396810 1.322826 1.352472 11.742086 4.116342 26 C 3.741537 7.872336 9.663300 4.830548 6.828243 27 C 2.828042 6.526426 8.607374 4.831674 5.610329 28 C 4.875569 8.735178 10.594122 3.509015 7.928374 29 C 4.212730 7.539351 9.636760 3.509857 6.902613 30 C 5.068657 8.590298 10.586121 2.591064 7.965380 31 C 6.463134 9.723916 11.726038 1.162565 9.283261 32 H 3.327853 4.960025 6.081280 10.933325 2.142472 33 H 2.963543 2.729713 4.163201 9.454093 2.159292 34 H 4.058842 3.300632 3.916767 11.109273 2.193480 35 H 2.788124 5.285240 7.158648 9.303929 2.827149 36 H 4.057270 5.498995 6.957695 11.052925 2.764283 37 H 3.253080 6.381034 7.968076 10.129853 3.498754 38 H 3.782599 1.922947 4.052169 9.714881 1.932041 39 H 5.264598 3.544457 4.943682 11.507182 2.708017 40 H 7.579326 6.049202 5.749357 15.054176 4.727129 41 H 7.569094 5.295115 5.825799 13.971483 4.711786 42 H 6.403029 3.226026 2.152159 12.889619 4.002482 43 H 3.357720 7.319629 8.675947 7.741082 5.824845 44 H 7.100256 2.102367 2.149252 11.905141 4.950400 45 H 4.105062 8.272131 9.904762 5.631902 7.116578 46 H 2.446790 5.796756 7.957517 5.651584 4.833208 47 H 5.842278 9.678067 11.460674 3.491130 8.905651 48 H 4.842192 7.688764 9.846546 3.492781 7.233036 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486173 17 C 3.568260 3.636861 1.396242 3.626175 4.914315 18 C 3.671853 4.444986 5.903706 4.274695 2.218506 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742189 4.801622 2.440974 4.680277 6.167009 21 C 4.894824 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572709 6.187379 4.755301 2.436552 23 C 5.068812 5.083769 2.796136 5.176066 6.524920 24 C 4.937105 5.568911 7.040521 5.325688 3.581816 25 C 5.633712 3.474503 4.212382 6.559423 6.142382 26 C 6.166599 6.699181 8.332888 6.603214 4.727323 27 C 5.217132 5.830123 7.057412 5.365900 4.119319 28 C 7.357794 7.829692 9.436966 7.676760 5.974428 29 C 6.579122 7.097612 8.327136 6.637440 5.504345 30 C 7.539898 8.008537 9.439463 7.696293 6.304056 31 C 8.914088 9.331426 10.738658 9.001625 7.714350 32 H 1.094437 2.813848 2.631896 2.150313 2.107715 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830705 4.230452 3.120608 35 H 2.164542 4.181929 3.539031 1.090978 2.742198 36 H 2.170719 4.235409 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728672 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639790 4.941120 40 H 5.146288 5.084519 3.426270 5.612970 6.464294 41 H 5.626456 5.709690 3.426319 5.387835 7.025085 42 H 5.084483 2.870895 3.915535 6.385465 5.613511 43 H 4.945541 5.449208 7.188816 5.796475 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979283 45 H 6.353301 6.867924 8.598625 6.913264 4.857707 46 H 4.563719 5.238253 6.214033 4.601294 3.711206 47 H 8.297499 8.728365 10.419864 8.653533 6.871317 48 H 7.042623 7.535502 8.578679 6.964349 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812394 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147092 2.424535 0.000000 21 C 3.738759 4.286969 6.822387 4.495998 4.968151 22 C 6.654569 7.289051 1.372883 8.007197 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913189 7.792706 1.469597 9.263345 9.160900 25 C 4.872961 4.317714 7.249482 5.538846 5.043201 26 C 9.123311 9.148836 2.509595 10.488307 10.514161 27 C 8.115579 7.575773 2.480455 9.415092 8.945810 28 C 10.319265 10.143265 3.778282 11.676403 11.521169 29 C 9.436315 8.743946 3.759876 10.718577 10.103308 30 C 10.464979 9.967243 4.270427 11.786433 11.340175 31 C 11.810358 11.184768 5.698906 13.117166 12.547702 32 H 2.737015 3.852670 4.305994 3.966692 4.819042 33 H 4.135343 4.487781 3.623218 5.466240 5.743390 34 H 2.891723 4.125679 4.780397 4.168582 5.119716 35 H 4.551927 3.838214 4.086937 5.570424 4.988460 36 H 3.353743 2.998929 5.341284 4.134716 3.840104 37 H 4.532378 4.627625 4.294389 5.493421 5.571660 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351529 1.084177 6.603568 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915732 3.400197 1.084112 42 H 3.668796 4.780932 7.095493 4.354111 5.341680 43 H 7.573033 8.328272 2.219346 8.915066 9.581340 44 H 5.759222 4.866044 7.954521 6.319970 5.496433 45 H 9.244702 9.539180 2.743426 10.612931 10.879294 46 H 7.354733 6.617974 2.667358 8.608565 7.975664 47 H 11.249586 11.172453 4.654133 12.615861 12.549397 48 H 9.777697 8.828034 4.627650 11.004625 10.153433 21 22 23 24 25 21 C 0.000000 22 C 6.868046 0.000000 23 C 5.037199 8.844634 0.000000 24 C 7.818869 2.537352 9.797078 0.000000 25 C 2.088739 7.657318 5.589388 7.946440 0.000000 26 C 8.863007 3.025484 11.097325 1.402697 9.064291 27 C 7.984600 3.773951 9.757030 1.402233 7.758553 28 C 9.902670 4.408293 12.201459 2.424119 9.891072 29 C 9.121960 4.955582 10.990901 2.424829 8.704854 30 C 10.024470 5.215431 12.158391 2.801035 9.731419 31 C 11.251966 6.620268 13.428508 4.229533 10.809395 32 H 4.930824 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816515 6.126077 4.650507 3.870171 34 H 2.644789 4.594475 5.109627 6.045810 4.134127 35 H 6.391991 4.863342 5.725936 4.887793 6.513148 36 H 6.129252 5.779493 4.314441 6.389366 6.559636 37 H 6.991320 4.636310 5.930452 5.351457 7.578925 38 H 3.677036 5.657202 5.118488 5.617430 3.140621 39 H 4.676566 7.271159 3.372597 7.414514 4.264842 40 H 5.005811 8.508712 2.162030 9.979216 6.286144 41 H 5.754882 9.427749 2.144408 9.833099 5.510600 42 H 1.081211 6.934993 5.133609 8.207312 3.148502 43 H 7.603483 1.080668 9.816033 2.946976 8.462065 44 H 3.134424 8.477104 6.176307 8.510958 1.081432 45 H 9.013572 2.728767 11.340508 2.164407 9.441537 46 H 7.379856 4.037997 8.852385 2.146097 7.047640 47 H 10.755567 5.068602 13.191483 3.407417 10.804227 48 H 9.450169 5.897563 11.144730 3.408386 8.807318 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805068 6.137926 8.072442 7.516557 8.388428 33 H 5.725566 4.966905 6.829020 6.204609 7.040092 34 H 7.068931 6.511028 8.290298 7.818704 8.626445 35 H 6.226390 4.672873 7.165429 5.859263 7.012562 36 H 7.684379 6.353386 8.742023 7.592913 8.706716 37 H 6.512713 5.538117 7.608080 6.788601 7.732886 38 H 6.938108 5.278449 7.794437 6.355052 7.544654 39 H 8.800239 7.018342 9.686728 8.094046 9.376960 40 H 11.145388 10.239258 12.382396 11.570166 12.582155 41 H 11.211817 9.487200 12.145810 10.566696 11.856785 42 H 9.183146 8.533619 10.303136 9.726871 10.555336 43 H 2.918087 4.319899 4.253430 5.319734 5.296382 44 H 9.627964 8.173357 10.343223 8.998630 10.058126 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147429 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357868 3.258344 0.000000 34 H 9.988473 2.601623 1.779663 0.000000 35 H 8.253824 3.058795 4.256965 4.739252 0.000000 36 H 9.985157 2.498109 4.714013 4.523973 1.776346 37 H 9.041050 2.475312 4.855034 4.871367 1.774353 38 H 8.712673 4.031751 2.592359 3.460473 3.481579 39 H 10.525751 4.311676 4.524649 4.584620 3.532022 40 H 13.939627 4.492692 6.144238 4.648627 6.441872 41 H 13.001238 5.798416 6.596813 6.120345 5.549356 42 H 11.829062 4.890919 3.587056 2.544329 6.824866 43 H 6.630523 5.144578 4.654981 5.374501 5.920460 44 H 11.039452 6.955052 4.764171 5.186305 7.108647 45 H 4.580029 6.837076 5.912317 7.075770 6.696460 46 H 4.596277 5.570208 4.496082 6.015754 3.807137 47 H 2.674027 8.950319 7.709106 9.123547 8.187678 48 H 2.674469 8.045968 6.706561 8.351514 6.071930 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814775 0.000000 39 H 3.154007 4.697134 2.411793 0.000000 40 H 4.939455 6.139852 6.048506 4.950083 0.000000 41 H 4.509783 6.277781 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345642 4.643435 43 H 6.815850 5.598356 6.650640 8.331593 9.348628 44 H 7.243032 8.325244 3.664403 4.647509 7.102010 45 H 7.999337 6.732936 7.454360 9.302736 11.181044 46 H 5.516911 4.917124 4.382974 6.004396 9.485057 47 H 9.730263 8.526043 8.819314 10.742567 13.283905 48 H 7.835188 7.195832 6.452800 8.072237 11.914010 41 42 43 44 45 41 H 0.000000 42 H 6.217976 0.000000 43 H 10.472934 7.598098 0.000000 44 H 5.773462 4.165658 9.284031 0.000000 45 H 11.648926 9.211142 2.254692 10.087695 0.000000 46 H 8.470142 7.992355 4.791066 7.437451 4.296215 47 H 13.195941 11.108744 4.702321 11.263355 2.453248 48 H 10.512120 10.143947 6.341839 8.982976 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1503362048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3097 1657. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 1 cycles NFock= 1 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002896 -0.000001951 2 9 0.000000380 -0.000002124 -0.000000444 3 9 -0.000000340 0.000001355 0.000000396 4 8 -0.000000272 0.000001387 0.000000633 5 7 0.000000111 -0.000001016 0.000003017 6 7 0.000000201 -0.000000311 -0.000001407 7 7 0.000000003 0.000000411 0.000003640 8 7 0.000000090 -0.000001116 0.000005072 9 7 -0.000000406 0.000002089 -0.000000823 10 6 -0.000000096 0.000000067 0.000000204 11 6 0.000000074 -0.000000364 -0.000001516 12 6 0.000000216 -0.000001260 0.000001336 13 6 -0.000000161 0.000000423 0.000000248 14 6 -0.000000130 0.000001017 -0.000002607 15 6 0.000000215 -0.000000979 -0.000001592 16 6 0.000000290 -0.000000662 0.000000038 17 6 -0.000000326 0.000001908 0.000000710 18 6 0.000000306 -0.000001139 -0.000001653 19 6 0.000000105 -0.000000442 0.000000100 20 6 -0.000000396 0.000002270 0.000000615 21 6 0.000000129 -0.000001577 0.000003715 22 6 0.000000607 -0.000002596 -0.000002005 23 6 -0.000000279 0.000001076 0.000000375 24 6 0.000000145 -0.000000455 -0.000001405 25 6 -0.000000379 0.000000391 0.000005133 26 6 0.000000156 -0.000001310 -0.000001798 27 6 -0.000000222 0.000001060 -0.000000841 28 6 0.000000147 -0.000000717 -0.000001401 29 6 -0.000000479 0.000001760 -0.000000914 30 6 -0.000000198 0.000000886 -0.000001090 31 6 -0.000000097 0.000001715 -0.000001003 32 1 0.000000311 -0.000001250 -0.000001842 33 1 0.000000250 -0.000001360 0.000001372 34 1 0.000000432 -0.000002308 0.000000964 35 1 -0.000000323 0.000001914 -0.000002268 36 1 -0.000000209 0.000001474 -0.000002542 37 1 -0.000000015 0.000000662 -0.000003788 38 1 -0.000000335 0.000001457 0.000001750 39 1 -0.000000589 0.000002783 0.000000832 40 1 0.000000242 -0.000001314 -0.000000193 41 1 -0.000000712 0.000003381 0.000000931 42 1 0.000000455 -0.000002794 0.000003474 43 1 0.000000757 -0.000003580 -0.000002137 44 1 -0.000000370 0.000001145 0.000005856 45 1 0.000000578 -0.000002470 -0.000002133 46 1 -0.000000299 0.000001741 -0.000000768 47 1 0.000000354 -0.000001288 -0.000001809 48 1 -0.000000545 0.000002953 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005856 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000082 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 Trust test= 0.00D+00 RLast= 7.32D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.67501835D-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: 0.02100 0.97900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 0.00000 2.53031 R5 2.65327 0.00000 -0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77713 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 -0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 0.00000 -0.00000 0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 0.00000 1.91080 A5 2.27413 0.00000 -0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 0.00000 -0.00000 1.90490 A11 1.93183 0.00000 -0.00000 0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 0.00000 1.94124 A16 1.96922 0.00000 -0.00000 0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 -0.00000 0.00000 -0.00000 1.89660 A35 1.89143 0.00000 -0.00000 0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 -0.00000 0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 -0.00000 0.00000 2.10951 A38 2.19086 -0.00000 -0.00000 0.00000 -0.00000 2.19086 A39 2.08241 0.00000 -0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 0.00000 0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A47 2.20582 0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11072 0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 0.00000 2.12376 A51 2.06677 -0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09471 -0.00000 -0.00000 0.00000 -0.00000 2.09471 A54 1.92711 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 -0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 0.00000 2.09051 A79 2.10025 0.00000 -0.00000 0.00000 -0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 -0.00000 0.00000 2.09255 A82 2.09450 0.00000 -0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 -0.00000 0.00000 -0.00000 2.09614 A84 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 A85 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D1 0.00662 -0.00000 -0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 0.00000 -0.00000 3.12364 D3 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D4 3.13421 0.00000 -0.00000 -0.00000 -0.00000 3.13421 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 0.00000 -0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D119 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13788 D120 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 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=-4.178000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749609 -1.702325 2.570484 2 9 0 -3.565000 -1.114153 1.737635 3 9 0 -6.999094 -1.095574 -1.435145 4 8 0 -0.862141 0.280396 -1.255499 5 7 0 -2.126946 2.034450 0.725058 6 7 0 1.548478 -1.023542 0.234893 7 7 0 -1.823587 2.734428 -0.388063 8 7 0 -3.505501 3.733560 0.729287 9 7 0 8.645244 0.941896 -1.674424 10 6 0 -1.552603 -0.212121 -0.136553 11 6 0 -0.885705 -1.564380 0.263657 12 6 0 -1.427509 0.802205 1.023164 13 6 0 -3.028599 -0.454416 -0.474302 14 6 0 -0.803194 -2.516060 -0.930965 15 6 0 0.477800 -1.384744 0.873823 16 6 0 -3.962325 -0.889765 0.466355 17 6 0 -3.505764 -0.248715 -1.770254 18 6 0 2.649115 -0.969160 1.059431 19 6 0 -5.297604 -1.112378 0.175629 20 6 0 -4.837408 -0.458872 -2.113370 21 6 0 -3.131511 2.640551 1.374609 22 6 0 2.401412 -1.305530 2.367218 23 6 0 -5.712465 -0.887623 -1.128194 24 6 0 3.944251 -0.567406 0.492924 25 6 0 -2.680133 3.741446 -0.342108 26 6 0 5.121829 -0.587605 1.254804 27 6 0 4.012571 -0.150945 -0.844293 28 6 0 6.331154 -0.200278 0.703309 29 6 0 5.217076 0.238030 -1.407336 30 6 0 6.385643 0.216280 -0.634570 31 6 0 7.631329 0.616231 -1.208079 32 1 0 -1.529126 -2.009802 1.028772 33 1 0 -0.369367 1.031730 1.173153 34 1 0 -1.842808 0.403456 1.948681 35 1 0 -0.146165 -2.103368 -1.697927 36 1 0 -1.793762 -2.677200 -1.363944 37 1 0 -0.405027 -3.482881 -0.612449 38 1 0 -1.058662 1.234911 -1.317612 39 1 0 -2.798050 0.078615 -2.523537 40 1 0 -5.985819 -1.448909 0.941736 41 1 0 -5.195616 -0.296187 -3.123578 42 1 0 -3.545605 2.261320 2.298583 43 1 0 3.084236 -1.338151 3.204195 44 1 0 -2.700289 4.504331 -1.108329 45 1 0 5.100848 -0.914210 2.289216 46 1 0 3.102687 -0.136288 -1.433638 47 1 0 7.236293 -0.220486 1.300759 48 1 0 5.259408 0.560053 -2.442429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433445 0.000000 3 F 8.743890 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063956 3.606523 6.180725 2.932412 0.000000 6 N 2.560063 5.330488 8.709489 3.119713 4.806278 7 N 5.921074 4.728921 6.523126 2.774725 1.349457 8 N 7.144566 4.951831 6.341175 4.780280 2.188015 9 N 9.346240 12.843658 15.778272 9.539573 11.090142 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090944 6.362329 2.389893 3.834728 12 C 3.661518 2.958338 6.378668 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906182 14 C 3.915801 4.088317 6.376610 2.815841 5.020146 15 C 1.747397 4.142901 7.830639 3.016976 4.300897 16 C 5.223977 1.350692 3.588875 3.734327 3.462164 17 C 6.250055 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252697 9.966285 4.387393 5.651923 19 C 6.530862 2.332763 2.343063 4.864286 4.500830 20 C 7.395906 4.108364 2.353352 4.133425 4.649724 21 C 5.945905 3.797039 6.067252 4.199744 1.341055 22 C 1.710911 6.002589 10.142562 5.127379 5.861585 23 C 7.490151 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631323 11.124442 5.184319 6.609309 25 C 7.062646 5.355853 6.576087 4.014754 2.087749 26 C 4.699992 8.716157 12.426208 6.546980 7.726612 27 C 4.971358 8.063108 11.067891 4.911005 6.703169 28 C 6.074219 9.991940 13.530339 7.470708 8.748367 29 C 6.288584 9.425715 12.288779 6.081261 7.855500 30 C 6.761530 10.315653 13.472678 7.274616 8.810135 31 C 8.186044 11.705950 14.731977 8.500240 10.048497 32 H 2.768402 2.334407 6.068546 3.302691 4.099463 33 H 3.267980 3.890441 7.435182 2.589533 2.072515 34 H 3.397290 2.305130 6.347019 3.353151 2.058671 35 H 4.379792 4.946723 6.931619 2.527982 5.188052 36 H 4.785273 3.898742 5.440780 3.102749 5.164744 37 H 3.825523 4.595563 7.061005 3.845090 5.932526 38 H 5.197547 4.597213 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323010 3.850849 40 H 6.934192 2.570191 2.607899 5.836986 5.203042 41 H 8.351363 5.192241 2.596606 4.754068 5.446155 42 H 5.850921 3.421821 6.093935 4.874068 2.130738 43 H 2.446364 6.812732 11.102066 6.171099 6.684083 44 H 7.997377 6.357248 7.067211 4.608913 3.128953 45 H 4.430973 8.685686 12.661452 7.039129 7.961293 46 H 4.901269 7.447902 10.147227 3.990642 6.059796 47 H 6.773856 10.847001 14.522300 8.507055 9.648130 48 H 7.112379 9.906871 12.410746 6.241825 8.170988 6 7 8 9 10 6 N 0.000000 7 N 5.087360 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698800 12.696922 0.000000 10 C 3.226930 2.969654 4.486858 10.377519 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428655 1.545785 13 C 4.666530 3.410017 4.383515 11.818147 1.533410 14 C 3.019469 5.376204 7.008327 10.088765 2.549673 15 C 1.298095 4.884293 6.487266 8.866451 2.553124 16 C 5.517284 4.294067 4.653274 12.918542 2.574774 17 C 5.492389 3.693145 4.701725 12.209576 2.546597 18 C 1.376308 5.984720 7.752669 6.861462 4.433726 19 C 6.846915 5.213872 5.196276 14.214280 3.864318 20 C 6.827352 4.717729 5.237477 13.562328 3.841697 21 C 6.052011 2.196928 1.323246 12.283078 3.593648 22 C 2.313833 6.462465 7.935167 7.769892 4.806105 23 C 7.389031 5.365671 5.447592 14.484106 4.329446 24 C 2.452421 6.704193 8.605405 5.392098 5.544175 25 C 6.396811 1.322826 1.352472 11.742092 4.116342 26 C 3.741537 7.872339 9.663305 4.830548 6.828244 27 C 2.828042 6.526428 8.607377 4.831674 5.610330 28 C 4.875569 8.735182 10.594128 3.509015 7.928376 29 C 4.212730 7.539354 9.636765 3.509857 6.902615 30 C 5.068657 8.590302 10.586127 2.591064 7.965381 31 C 6.463134 9.723920 11.726044 1.162565 9.283262 32 H 3.327853 4.960025 6.081279 10.933325 2.142472 33 H 2.963545 2.729713 4.163201 9.454098 2.159293 34 H 4.058844 3.300632 3.916767 11.109277 2.193480 35 H 2.788123 5.285240 7.158648 9.303927 2.827149 36 H 4.057269 5.498996 6.957695 11.052923 2.764283 37 H 3.253079 6.381034 7.968075 10.129849 3.498754 38 H 3.782600 1.922947 4.052168 9.714883 1.932041 39 H 5.264598 3.544457 4.943680 11.507182 2.708017 40 H 7.579327 6.049203 5.749357 15.054177 4.727129 41 H 7.569093 5.295116 5.825798 13.971482 4.711786 42 H 6.403032 3.226026 2.152159 12.889626 4.002481 43 H 3.357720 7.319627 8.675947 7.741082 5.824845 44 H 7.100257 2.102367 2.149252 11.905148 4.950400 45 H 4.105062 8.272133 9.904767 5.631902 7.116579 46 H 2.446790 5.796759 7.957519 5.651584 4.833209 47 H 5.842278 9.678071 11.460681 3.491130 8.905652 48 H 4.842193 7.688768 9.846551 3.492781 7.233037 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486173 17 C 3.568260 3.636861 1.396242 3.626175 4.914315 18 C 3.671853 4.444988 5.903706 4.274695 2.218506 19 C 4.435866 4.400179 2.450247 4.836796 5.823827 20 C 4.742190 4.801622 2.440974 4.680276 6.167009 21 C 4.894824 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572709 6.187379 4.755301 2.436552 23 C 5.068812 5.083769 2.796136 5.176065 6.524920 24 C 4.937105 5.568914 7.040521 5.325687 3.581816 25 C 5.633712 3.474503 4.212382 6.559423 6.142382 26 C 6.166598 6.699184 8.332889 6.603213 4.727323 27 C 5.217132 5.830126 7.057412 5.365899 4.119319 28 C 7.357794 7.829696 9.436967 7.676758 5.974428 29 C 6.579122 7.097615 8.327137 6.637439 5.504345 30 C 7.539898 8.008541 9.439463 7.696291 6.304056 31 C 8.914088 9.331430 10.738659 9.001623 7.714350 32 H 1.094437 2.813848 2.631896 2.150313 2.107715 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830705 4.230452 3.120609 35 H 2.164542 4.181930 3.539030 1.090978 2.742198 36 H 2.170719 4.235409 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728672 3.779489 3.745089 39 H 3.758317 3.870536 2.129939 3.639790 4.941120 40 H 5.146288 5.084519 3.426270 5.612969 6.464294 41 H 5.626456 5.709690 3.426319 5.387834 7.025085 42 H 5.084483 2.870895 3.915534 6.385464 5.613512 43 H 4.945541 5.449208 7.188816 5.796475 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979283 45 H 6.353301 6.867927 8.598626 6.913263 4.857707 46 H 4.563719 5.238255 6.214033 4.601293 3.711206 47 H 8.297499 8.728369 10.419865 8.653531 6.871317 48 H 7.042623 7.535505 8.578680 6.964348 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812393 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147091 2.424535 0.000000 21 C 3.738758 4.286968 6.822389 4.495997 4.968149 22 C 6.654570 7.289051 1.372883 8.007198 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913190 7.792706 1.469596 9.263345 9.160900 25 C 4.872961 4.317714 7.249484 5.538846 5.043201 26 C 9.123312 9.148836 2.509595 10.488308 10.514161 27 C 8.115579 7.575772 2.480455 9.415092 8.945809 28 C 10.319267 10.143265 3.778282 11.676404 11.521169 29 C 9.436316 8.743945 3.759876 10.718577 10.103307 30 C 10.464980 9.967243 4.270426 11.786433 11.340174 31 C 11.810359 11.184768 5.698906 13.117167 12.547702 32 H 2.737015 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125679 4.780399 4.168582 5.119716 35 H 4.551926 3.838212 4.086936 5.570422 4.988459 36 H 3.353742 2.998929 5.341284 4.134714 3.840104 37 H 4.532377 4.627625 4.294388 5.493420 5.571660 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351529 1.084177 6.603567 3.866747 2.148513 40 H 2.152476 3.866009 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915731 3.400197 1.084112 42 H 3.668794 4.780931 7.095496 4.354110 5.341678 43 H 7.573034 8.328272 2.219346 8.915067 9.581340 44 H 5.759222 4.866044 7.954522 6.319970 5.496432 45 H 9.244703 9.539180 2.743426 10.612932 10.879294 46 H 7.354733 6.617973 2.667358 8.608565 7.975663 47 H 11.249588 11.172453 4.654133 12.615862 12.549397 48 H 9.777698 8.828033 4.627650 11.004625 10.153432 21 22 23 24 25 21 C 0.000000 22 C 6.868047 0.000000 23 C 5.037198 8.844634 0.000000 24 C 7.818873 2.537352 9.797078 0.000000 25 C 2.088739 7.657318 5.589387 7.946443 0.000000 26 C 8.863012 3.025484 11.097325 1.402697 9.064295 27 C 7.984604 3.773951 9.757029 1.402233 7.758556 28 C 9.902676 4.408293 12.201460 2.424119 9.891076 29 C 9.121965 4.955582 10.990900 2.424829 8.704858 30 C 10.024475 5.215431 12.158391 2.801035 9.731424 31 C 11.251973 6.620268 13.428507 4.229533 10.809401 32 H 4.930823 4.211481 4.838606 5.685552 6.023370 33 H 3.202863 3.816515 6.126077 4.650510 3.870171 34 H 2.644789 4.594476 5.109627 6.045813 4.134127 35 H 6.391991 4.863342 5.725935 4.887792 6.513148 36 H 6.129251 5.779493 4.314440 6.389365 6.559636 37 H 6.991319 4.636311 5.930452 5.351455 7.578925 38 H 3.677035 5.657201 5.118488 5.617430 3.140621 39 H 4.676565 7.271158 3.372597 7.414513 4.264841 40 H 5.005810 8.508713 2.162030 9.979217 6.286144 41 H 5.754880 9.427749 2.144408 9.833098 5.510600 42 H 1.081211 6.934994 5.133607 8.207316 3.148502 43 H 7.603484 1.080668 9.816034 2.946976 8.462064 44 H 3.134424 8.477103 6.176307 8.510960 1.081432 45 H 9.013577 2.728767 11.340509 2.164407 9.441540 46 H 7.379859 4.037997 8.852384 2.146097 7.047643 47 H 10.755573 5.068602 13.191483 3.407417 10.804232 48 H 9.450174 5.897562 11.144729 3.408386 8.807323 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805068 6.137926 8.072442 7.516557 8.388427 33 H 5.725569 4.966909 6.829025 6.204613 7.040097 34 H 7.068935 6.511031 8.290302 7.818707 8.626449 35 H 6.226389 4.672872 7.165428 5.859262 7.012561 36 H 7.684377 6.353386 8.742022 7.592912 8.706715 37 H 6.512711 5.538116 7.608077 6.788599 7.732883 38 H 6.938109 5.278450 7.794438 6.355054 7.544655 39 H 8.800238 7.018341 9.686727 8.094045 9.376959 40 H 11.145389 10.239259 12.382397 11.570167 12.582156 41 H 11.211816 9.487199 12.145809 10.566694 11.856784 42 H 9.183152 8.533623 10.303142 9.726876 10.555342 43 H 2.918088 4.319899 4.253430 5.319734 5.296382 44 H 9.627967 8.173360 10.343227 8.998634 10.058130 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147429 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357873 3.258343 0.000000 34 H 9.988478 2.601622 1.779663 0.000000 35 H 8.253823 3.058795 4.256966 4.739252 0.000000 36 H 9.985156 2.498108 4.714014 4.523973 1.776346 37 H 9.041047 2.475313 4.855035 4.871367 1.774353 38 H 8.712675 4.031751 2.592358 3.460473 3.481580 39 H 10.525750 4.311676 4.524649 4.584620 3.532021 40 H 13.939628 4.492692 6.144238 4.648627 6.441871 41 H 13.001237 5.798416 6.596813 6.120345 5.549355 42 H 11.829068 4.890919 3.587057 2.544329 6.824865 43 H 6.630523 5.144578 4.654980 5.374502 5.920460 44 H 11.039457 6.955052 4.764171 5.186305 7.108647 45 H 4.580029 6.837075 5.912320 7.075774 6.696458 46 H 4.596277 5.570208 4.496085 6.015756 3.807137 47 H 2.674027 8.950319 7.709111 9.123551 8.187677 48 H 2.674469 8.045968 6.706565 8.351518 6.071929 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154007 4.697134 2.411793 0.000000 40 H 4.939453 6.139851 6.048506 4.950083 0.000000 41 H 4.509783 6.277780 4.766567 2.499769 4.298833 42 H 6.393124 7.164718 4.507247 5.345641 4.643434 43 H 6.815850 5.598357 6.650638 8.331592 9.348630 44 H 7.243033 8.325244 3.664403 4.647509 7.102010 45 H 7.999335 6.732934 7.454361 9.302735 11.181046 46 H 5.516911 4.917123 4.382975 6.004395 9.485057 47 H 9.730262 8.526040 8.819315 10.742567 13.283906 48 H 7.835187 7.195830 6.452802 8.072236 11.914010 41 42 43 44 45 41 H 0.000000 42 H 6.217974 0.000000 43 H 10.472934 7.598099 0.000000 44 H 5.773461 4.165658 9.284029 0.000000 45 H 11.648925 9.211147 2.254692 10.087698 0.000000 46 H 8.470141 7.992358 4.791066 7.437453 4.296214 47 H 13.195941 11.108751 4.702321 11.263360 2.453248 48 H 10.512119 10.143952 6.341839 8.982981 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502839572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2613. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1634 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2921 1151. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002978 -0.000001970 2 9 0.000000415 -0.000002109 -0.000000429 3 9 -0.000000342 0.000001393 0.000000442 4 8 -0.000000296 0.000001353 0.000000620 5 7 0.000000094 -0.000001029 0.000003024 6 7 0.000000215 -0.000000180 -0.000001370 7 7 -0.000000119 0.000000298 0.000003519 8 7 0.000000199 -0.000001045 0.000005129 9 7 -0.000000452 0.000002190 -0.000000759 10 6 -0.000000067 0.000000064 0.000000196 11 6 0.000000060 -0.000000340 -0.000001513 12 6 0.000000222 -0.000001264 0.000001322 13 6 -0.000000148 0.000000408 0.000000244 14 6 -0.000000132 0.000001009 -0.000002600 15 6 0.000000231 -0.000001024 -0.000001600 16 6 0.000000239 -0.000000670 0.000000019 17 6 -0.000000328 0.000001868 0.000000687 18 6 0.000000280 -0.000001129 -0.000001666 19 6 0.000000114 -0.000000392 0.000000117 20 6 -0.000000418 0.000002254 0.000000627 21 6 0.000000177 -0.000001510 0.000003772 22 6 0.000000625 -0.000002648 -0.000002019 23 6 -0.000000271 0.000001078 0.000000353 24 6 0.000000148 -0.000000472 -0.000001411 25 6 -0.000000402 0.000000385 0.000005123 26 6 0.000000129 -0.000001301 -0.000001799 27 6 -0.000000225 0.000000996 -0.000000839 28 6 0.000000127 -0.000000689 -0.000001301 29 6 -0.000000552 0.000001744 -0.000000957 30 6 -0.000000254 0.000000879 -0.000001061 31 6 0.000000070 0.000001698 -0.000001109 32 1 0.000000307 -0.000001247 -0.000001841 33 1 0.000000256 -0.000001368 0.000001364 34 1 0.000000431 -0.000002304 0.000000981 35 1 -0.000000313 0.000001910 -0.000002269 36 1 -0.000000212 0.000001482 -0.000002547 37 1 -0.000000025 0.000000660 -0.000003784 38 1 -0.000000338 0.000001466 0.000001744 39 1 -0.000000587 0.000002760 0.000000823 40 1 0.000000243 -0.000001292 -0.000000188 41 1 -0.000000713 0.000003375 0.000000935 42 1 0.000000477 -0.000002774 0.000003487 43 1 0.000000754 -0.000003595 -0.000002140 44 1 -0.000000373 0.000001133 0.000005851 45 1 0.000000579 -0.000002454 -0.000002133 46 1 -0.000000283 0.000001709 -0.000000776 47 1 0.000000364 -0.000001250 -0.000001800 48 1 -0.000000529 0.000002949 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000056 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -3.41D-11 DEPred=-4.18D-12 R= 8.16D+00 Trust test= 8.16D+00 RLast= 7.08D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.90021028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63931 0.36069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 -0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 -0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 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-3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00254 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.320000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749609 -1.702313 2.570485 2 9 0 -3.565002 -1.114160 1.737631 3 9 0 -6.999091 -1.095579 -1.435154 4 8 0 -0.862141 0.280405 -1.255494 5 7 0 -2.126953 2.034450 0.725067 6 7 0 1.548480 -1.023539 0.234892 7 7 0 -1.823594 2.734434 -0.388051 8 7 0 -3.505516 3.733555 0.729297 9 7 0 8.645252 0.941872 -1.674432 10 6 0 -1.552604 -0.212117 -0.136550 11 6 0 -0.885704 -1.564375 0.263656 12 6 0 -1.427514 0.802206 1.023170 13 6 0 -3.028599 -0.454414 -0.474302 14 6 0 -0.803190 -2.516052 -0.930968 15 6 0 0.477802 -1.384738 0.873822 16 6 0 -3.962325 -0.889769 0.466351 17 6 0 -3.505762 -0.248710 -1.770255 18 6 0 2.649117 -0.969155 1.059431 19 6 0 -5.297603 -1.112384 0.175623 20 6 0 -4.837405 -0.458869 -2.113374 21 6 0 -3.131524 2.640545 1.374617 22 6 0 2.401413 -1.305520 2.367218 23 6 0 -5.712463 -0.887626 -1.128200 24 6 0 3.944254 -0.567405 0.492922 25 6 0 -2.680144 3.741448 -0.342095 26 6 0 5.121829 -0.587590 1.254807 27 6 0 4.012578 -0.150965 -0.844301 28 6 0 6.331155 -0.200268 0.703311 29 6 0 5.217084 0.238004 -1.407345 30 6 0 6.385648 0.216269 -0.634574 31 6 0 7.631336 0.616214 -1.208086 32 1 0 -1.529124 -2.009800 1.028771 33 1 0 -0.369372 1.031733 1.173161 34 1 0 -1.842813 0.403453 1.948685 35 1 0 -0.146163 -2.103357 -1.697930 36 1 0 -1.793759 -2.677194 -1.363947 37 1 0 -0.405020 -3.482873 -0.612455 38 1 0 -1.058664 1.234920 -1.317604 39 1 0 -2.798048 0.078624 -2.523535 40 1 0 -5.985818 -1.448920 0.941728 41 1 0 -5.195612 -0.296181 -3.123582 42 1 0 -3.545619 2.261309 2.298587 43 1 0 3.084236 -1.338140 3.204196 44 1 0 -2.700300 4.504336 -1.108314 45 1 0 5.100845 -0.914178 2.289225 46 1 0 3.102696 -0.136319 -1.433650 47 1 0 7.236292 -0.220465 1.300765 48 1 0 5.259419 0.560011 -2.442443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433445 0.000000 3 F 8.743890 4.675455 0.000000 4 O 4.600763 4.267208 6.291880 0.000000 5 N 5.063949 3.606523 6.180725 2.932412 0.000000 6 N 2.560063 5.330491 8.709490 3.119714 4.806285 7 N 5.921066 4.728921 6.523128 2.774726 1.349457 8 N 7.144559 4.951830 6.341171 4.780279 2.188015 9 N 9.346240 12.843665 15.778274 9.539580 11.090164 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090944 6.362329 2.389893 3.834728 12 C 3.661512 2.958338 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088315 6.376608 2.815842 5.020146 15 C 1.747397 4.142902 7.830639 3.016975 4.300898 16 C 5.223977 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252700 9.966286 4.387393 5.651928 19 C 6.530862 2.332763 2.343063 4.864286 4.500830 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945899 3.797037 6.067249 4.199743 1.341055 22 C 1.710911 6.002591 10.142562 5.127376 5.861583 23 C 7.490151 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631327 11.124443 5.184320 6.609319 25 C 7.062639 5.355853 6.576086 4.014754 2.087750 26 C 4.699992 8.716159 12.426208 6.546979 7.726614 27 C 4.971359 8.063115 11.067893 4.911013 6.703193 28 C 6.074219 9.991944 13.530339 7.470708 8.748374 29 C 6.288584 9.425723 12.288781 6.081270 7.855526 30 C 6.761530 10.315659 13.472680 7.274620 8.810152 31 C 8.186045 11.705957 14.731978 8.500246 10.048517 32 H 2.768403 2.334407 6.068547 3.302691 4.099462 33 H 3.267973 3.890441 7.435182 2.589533 2.072515 34 H 3.397284 2.305130 6.347020 3.353151 2.058671 35 H 4.379795 4.946721 6.931615 2.527983 5.188052 36 H 4.785276 3.898739 5.440777 3.102751 5.164744 37 H 3.825528 4.595562 7.061003 3.845091 5.932526 38 H 5.197541 4.597213 6.382298 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850849 40 H 6.934193 2.570190 2.607899 5.836986 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850916 3.421818 6.093930 4.874067 2.130738 43 H 2.446363 6.812733 11.102066 6.171095 6.684081 44 H 7.997370 6.357248 7.067211 4.608913 3.128953 45 H 4.430973 8.685686 12.661451 7.039124 7.961285 46 H 4.901270 7.447911 10.147230 3.990655 6.059829 47 H 6.773856 10.847003 14.522300 8.507053 9.648131 48 H 7.112380 9.906880 12.410749 6.241837 8.171021 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958251 2.252903 0.000000 9 N 7.607400 10.698822 12.696951 0.000000 10 C 3.226933 2.969655 4.486857 10.377526 0.000000 11 C 2.493709 4.447934 5.928600 10.043733 1.559976 12 C 3.579284 2.425268 3.605171 10.428671 1.545785 13 C 4.666531 3.410018 4.383513 11.818152 1.533410 14 C 3.019466 5.376205 7.008325 10.088758 2.549673 15 C 1.298095 4.884293 6.487267 8.866451 2.553124 16 C 5.517286 4.294068 4.653272 12.918547 2.574774 17 C 5.492389 3.693145 4.701722 12.209579 2.546597 18 C 1.376308 5.984723 7.752675 6.861462 4.433727 19 C 6.846917 5.213873 5.196274 14.214285 3.864318 20 C 6.827352 4.717730 5.237473 13.562330 3.841697 21 C 6.052018 2.196928 1.323246 12.283104 3.593646 22 C 2.313833 6.462462 7.935166 7.769893 4.806104 23 C 7.389031 5.365672 5.447589 14.484109 4.329446 24 C 2.452421 6.704202 8.605417 5.392099 5.544178 25 C 6.396818 1.322826 1.352472 11.742119 4.116342 26 C 3.741537 7.872339 9.663308 4.830549 6.828244 27 C 2.828041 6.526453 8.607406 4.831675 5.610339 28 C 4.875569 8.735186 10.594137 3.509015 7.928377 29 C 4.212729 7.539381 9.636797 3.509858 6.902623 30 C 5.068657 8.590318 10.586149 2.591065 7.965387 31 C 6.463135 9.723940 11.726071 1.162565 9.283269 32 H 3.327852 4.960025 6.081278 10.933325 2.142473 33 H 2.963554 2.729712 4.163202 9.454116 2.159293 34 H 4.058850 3.300632 3.916767 11.109293 2.193480 35 H 2.788122 5.285241 7.158646 9.303921 2.827149 36 H 4.057268 5.498998 6.957693 11.052917 2.764283 37 H 3.253073 6.381035 7.968074 10.129837 3.498754 38 H 3.782603 1.922948 4.052168 9.714895 1.932041 39 H 5.264598 3.544457 4.943677 11.507184 2.708017 40 H 7.579328 6.049204 5.749354 15.054182 4.727129 41 H 7.569093 5.295117 5.825794 13.971482 4.711786 42 H 6.403040 3.226026 2.152159 12.889652 4.002479 43 H 3.357720 7.319623 8.675946 7.741083 5.824843 44 H 7.100263 2.102367 2.149252 11.905175 4.950400 45 H 4.105063 8.272123 9.904758 5.631902 7.116576 46 H 2.446789 5.796794 7.957557 5.651584 4.833221 47 H 5.842278 9.678071 11.460684 3.491130 8.905652 48 H 4.842192 7.688805 9.846593 3.492782 7.233048 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818040 4.486174 17 C 3.568260 3.636861 1.396242 3.626174 4.914314 18 C 3.671853 4.444993 5.903707 4.274693 2.218506 19 C 4.435866 4.400180 2.450247 4.836794 5.823827 20 C 4.742189 4.801622 2.440974 4.680275 6.167009 21 C 4.894823 2.531137 3.606642 6.109611 5.429634 22 C 3.911152 4.572708 6.187378 4.755302 2.436552 23 C 5.068812 5.083769 2.796136 5.176063 6.524920 24 C 4.937105 5.568922 7.040523 5.325684 3.581816 25 C 5.633712 3.474503 4.212381 6.559423 6.142382 26 C 6.166599 6.699186 8.332889 6.603214 4.727323 27 C 5.217131 5.830144 7.057418 5.365889 4.119318 28 C 7.357794 7.829701 9.436968 7.676758 5.974428 29 C 6.579121 7.097634 8.327143 6.637429 5.504345 30 C 7.539898 8.008554 9.439467 7.696286 6.304056 31 C 8.914088 9.331445 10.738664 9.001618 7.714350 32 H 1.094437 2.813847 2.631897 2.150313 2.107715 33 H 2.798853 1.093089 3.463272 4.147570 2.578108 34 H 2.761834 1.089980 2.830705 4.230452 3.120611 35 H 2.164542 4.181930 3.539027 1.090978 2.742199 36 H 2.170719 4.235409 2.693891 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758317 3.870536 2.129939 3.639790 4.941119 40 H 5.146288 5.084519 3.426270 5.612966 6.464295 41 H 5.626455 5.709690 3.426319 5.387833 7.025084 42 H 5.084482 2.870895 3.915530 6.385461 5.613513 43 H 4.945541 5.449206 7.188816 5.796476 3.496614 44 H 6.481074 4.457462 5.009885 7.274360 6.979282 45 H 6.353302 6.867921 8.598623 6.913268 4.857707 46 H 4.563718 5.238281 6.214041 4.601278 3.711205 47 H 8.297500 8.728371 10.419865 8.653533 6.871317 48 H 7.042622 7.535530 8.578688 6.964335 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638465 6.812393 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147091 2.424535 0.000000 21 C 3.738755 4.286964 6.822396 4.495994 4.968146 22 C 6.654570 7.289050 1.372883 8.007199 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913193 7.792707 1.469596 9.263347 9.160900 25 C 4.872960 4.317713 7.249488 5.538845 5.043200 26 C 9.123313 9.148834 2.509595 10.488309 10.514160 27 C 8.115585 7.575776 2.480454 9.415097 8.945812 28 C 10.319269 10.143265 3.778282 11.676405 11.521169 29 C 9.436322 8.743949 3.759876 10.718581 10.103309 30 C 10.464985 9.967245 4.270427 11.786437 11.340175 31 C 11.810365 11.184770 5.698906 13.117171 12.547703 32 H 2.737016 3.852672 4.305993 3.966693 4.819044 33 H 4.135343 4.487780 3.623226 5.466240 5.743389 34 H 2.891724 4.125679 4.780404 4.168583 5.119717 35 H 4.551923 3.838210 4.086936 5.570419 4.988455 36 H 3.353739 2.998929 5.341283 4.134711 3.840103 37 H 4.532376 4.627625 4.294385 5.493419 5.571660 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351529 1.084177 6.603567 3.866747 2.148513 40 H 2.152477 3.866010 8.649054 1.083426 3.410674 41 H 3.841999 2.165488 8.915731 3.400197 1.084112 42 H 3.668790 4.780926 7.095503 4.354105 5.341674 43 H 7.573035 8.328270 2.219346 8.915068 9.581339 44 H 5.759222 4.866043 7.954526 6.319970 5.496432 45 H 9.244702 9.539178 2.743426 10.612932 10.879292 46 H 7.354741 6.617979 2.667358 8.608570 7.975667 47 H 11.249589 11.172452 4.654133 12.615863 12.549396 48 H 9.777705 8.828039 4.627650 11.004631 10.153436 21 22 23 24 25 21 C 0.000000 22 C 6.868047 0.000000 23 C 5.037194 8.844634 0.000000 24 C 7.818885 2.537352 9.797079 0.000000 25 C 2.088739 7.657316 5.589387 7.946453 0.000000 26 C 8.863016 3.025483 11.097325 1.402697 9.064295 27 C 7.984630 3.773951 9.757032 1.402233 7.758584 28 C 9.902685 4.408293 12.201460 2.424119 9.891083 29 C 9.121994 4.955583 10.990903 2.424829 8.704889 30 C 10.024496 5.215432 12.158393 2.801035 9.731445 31 C 11.251997 6.620268 13.428510 4.229534 10.809425 32 H 4.930822 4.211481 4.838608 5.685552 6.023369 33 H 3.202864 3.816513 6.126077 4.650521 3.870171 34 H 2.644789 4.594476 5.109627 6.045822 4.134127 35 H 6.391989 4.863344 5.725931 4.887790 6.513148 36 H 6.129249 5.779494 4.314438 6.389363 6.559636 37 H 6.991318 4.636312 5.930451 5.351448 7.578925 38 H 3.677035 5.657197 5.118488 5.617434 3.140621 39 H 4.676562 7.271156 3.372597 7.414513 4.264840 40 H 5.005808 8.508715 2.162030 9.979219 6.286143 41 H 5.754877 9.427747 2.144408 9.833097 5.510598 42 H 1.081211 6.934996 5.133602 8.207329 3.148501 43 H 7.603484 1.080668 9.816034 2.946976 8.462061 44 H 3.134424 8.477100 6.176307 8.510970 1.081432 45 H 9.013571 2.728766 11.340508 2.164407 9.441530 46 H 7.379893 4.037997 8.852388 2.146097 7.047681 47 H 10.755577 5.068602 13.191483 3.407417 10.804233 48 H 9.450212 5.897563 11.144733 3.408387 8.807365 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451807 1.428499 32 H 6.805068 6.137925 8.072442 7.516555 8.388427 33 H 5.725571 4.966932 6.829031 6.204637 7.040113 34 H 7.068938 6.511049 8.290308 7.818725 8.626462 35 H 6.226391 4.672862 7.165428 5.859252 7.012556 36 H 7.684378 6.353378 8.742022 7.592903 8.706710 37 H 6.512711 5.538099 7.608074 6.788581 7.732872 38 H 6.938107 5.278464 7.794439 6.355069 7.544664 39 H 8.800236 7.018345 9.686726 8.094049 9.376960 40 H 11.145391 10.239263 12.382399 11.570172 12.582160 41 H 11.211815 9.487200 12.145808 10.566696 11.856784 42 H 9.183157 8.533649 10.303152 9.726905 10.555363 43 H 2.918087 4.319899 4.253430 5.319735 5.296382 44 H 9.627967 8.173387 10.343233 8.998666 10.058151 45 H 1.084952 3.403792 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148060 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357890 3.258343 0.000000 34 H 9.988492 2.601621 1.779663 0.000000 35 H 8.253818 3.058795 4.256968 4.739253 0.000000 36 H 9.985151 2.498108 4.714015 4.523972 1.776346 37 H 9.041035 2.475313 4.855035 4.871367 1.774353 38 H 8.712685 4.031751 2.592358 3.460473 3.481580 39 H 10.525752 4.311677 4.524648 4.584620 3.532019 40 H 13.939633 4.492693 6.144238 4.648627 6.441867 41 H 13.001238 5.798418 6.596813 6.120346 5.549351 42 H 11.829093 4.890916 3.587058 2.544329 6.824863 43 H 6.630524 5.144578 4.654977 5.374502 5.920462 44 H 11.039482 6.955052 4.764170 5.186305 7.108647 45 H 4.580029 6.837077 5.912313 7.075769 6.696465 46 H 4.596278 5.570206 4.496117 6.015779 3.807120 47 H 2.674027 8.950319 7.709112 9.123554 8.187679 48 H 2.674470 8.045966 6.706595 8.351540 6.071915 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980848 4.814775 0.000000 39 H 3.154010 4.697134 2.411793 0.000000 40 H 4.939449 6.139850 6.048507 4.950083 0.000000 41 H 4.509782 6.277780 4.766568 2.499769 4.298834 42 H 6.393120 7.164716 4.507246 5.345637 4.643429 43 H 6.815851 5.598358 6.650634 8.331590 9.348631 44 H 7.243034 8.325244 3.664403 4.647508 7.102010 45 H 7.999341 6.732941 7.454353 9.302732 11.181046 46 H 5.516898 4.917098 4.382998 6.004400 9.485063 47 H 9.730263 8.526041 8.819313 10.742565 13.283908 48 H 7.835175 7.195808 6.452824 8.072242 11.914016 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472932 7.598101 0.000000 44 H 5.773461 4.165658 9.284025 0.000000 45 H 11.648923 9.211143 2.254690 10.087687 0.000000 46 H 8.470143 7.992390 4.791067 7.437492 4.296214 47 H 13.195939 11.108756 4.702321 11.263360 2.453248 48 H 10.512121 10.143988 6.341840 8.983025 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500462517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2311 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3077 372. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002941 -0.000002101 2 9 0.000000448 -0.000002129 -0.000000334 3 9 -0.000000226 0.000001400 0.000000467 4 8 -0.000000308 0.000001370 0.000000601 5 7 0.000000083 -0.000000866 0.000002824 6 7 0.000000010 -0.000000252 -0.000001453 7 7 -0.000000226 0.000000370 0.000003665 8 7 -0.000000012 -0.000000891 0.000005171 9 7 -0.000000421 0.000002175 -0.000000784 10 6 0.000000068 0.000000090 0.000000218 11 6 0.000000139 -0.000000338 -0.000001449 12 6 0.000000204 -0.000001187 0.000001356 13 6 -0.000000039 0.000000431 0.000000241 14 6 -0.000000111 0.000000995 -0.000002596 15 6 0.000000249 -0.000001014 -0.000001555 16 6 -0.000000008 -0.000000728 0.000000037 17 6 -0.000000450 0.000001887 0.000000538 18 6 0.000000188 -0.000001173 -0.000001603 19 6 0.000000091 -0.000000379 -0.000000013 20 6 -0.000000537 0.000002206 0.000000738 21 6 0.000000285 -0.000001802 0.000003913 22 6 0.000000582 -0.000002669 -0.000001843 23 6 -0.000000187 0.000001098 0.000000356 24 6 0.000000156 -0.000000449 -0.000001467 25 6 -0.000000091 0.000000201 0.000004934 26 6 0.000000439 -0.000001275 -0.000001712 27 6 -0.000000134 0.000001111 -0.000001104 28 6 0.000000199 -0.000000573 -0.000001711 29 6 -0.000000185 0.000001752 -0.000000739 30 6 -0.000000146 0.000000914 -0.000001117 31 6 -0.000000468 0.000001538 -0.000000849 32 1 0.000000302 -0.000001244 -0.000001851 33 1 0.000000215 -0.000001388 0.000001361 34 1 0.000000430 -0.000002323 0.000000985 35 1 -0.000000315 0.000001916 -0.000002272 36 1 -0.000000233 0.000001479 -0.000002558 37 1 -0.000000034 0.000000670 -0.000003788 38 1 -0.000000338 0.000001455 0.000001752 39 1 -0.000000555 0.000002772 0.000000828 40 1 0.000000270 -0.000001288 -0.000000207 41 1 -0.000000687 0.000003378 0.000000955 42 1 0.000000436 -0.000002758 0.000003504 43 1 0.000000789 -0.000003583 -0.000002119 44 1 -0.000000402 0.000001166 0.000005856 45 1 0.000000541 -0.000002485 -0.000002079 46 1 -0.000000341 0.000001711 -0.000000761 47 1 0.000000269 -0.000001277 -0.000001809 48 1 -0.000000585 0.000002927 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005856 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000031 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= 0.00D+00 DEPred=-1.32D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-7.09916352D-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= 1.01657685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 -0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 0.00000 0.00000 3.13422 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 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1.13994 D48 -3.09302 0.00000 0.00000 0.00000 0.00000 -3.09302 D49 0.05329 -0.00000 0.00000 0.00000 0.00000 0.05329 D50 1.12966 0.00000 0.00000 0.00000 0.00000 1.12966 D51 -2.00721 0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98314 0.00000 0.00000 0.00000 0.00000 -0.98314 D53 2.16317 -0.00000 0.00000 0.00000 0.00000 2.16317 D54 1.12619 -0.00000 0.00000 0.00000 0.00000 1.12620 D55 -0.97610 -0.00000 0.00000 0.00000 0.00000 -0.97610 D56 -3.06538 -0.00000 0.00000 0.00000 0.00000 -3.06537 D57 -1.06867 0.00000 0.00000 0.00000 0.00000 -1.06867 D58 3.11222 0.00000 0.00000 0.00000 0.00000 3.11222 D59 1.02295 0.00000 0.00000 0.00000 0.00000 1.02295 D60 -3.11750 0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06339 0.00000 0.00000 0.00000 0.00000 1.06339 D62 -1.02589 0.00000 0.00000 0.00000 0.00000 -1.02588 D63 1.92459 0.00000 0.00000 0.00001 0.00001 1.92460 D64 -1.24467 0.00000 0.00000 0.00001 0.00001 -1.24466 D65 -2.17972 0.00000 0.00000 0.00001 0.00001 -2.17971 D66 0.93420 0.00000 0.00000 0.00001 0.00001 0.93421 D67 -0.11354 0.00000 0.00000 0.00001 0.00001 -0.11353 D68 3.00038 0.00000 0.00000 0.00001 0.00001 3.00039 D69 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D70 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D72 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D73 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D74 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12935 -0.00000 0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D78 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D79 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D82 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D85 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D87 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D88 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D89 -3.05747 -0.00000 0.00000 -0.00001 -0.00001 -3.05748 D90 0.08460 -0.00000 0.00000 -0.00001 -0.00001 0.08459 D91 0.08766 -0.00000 0.00000 -0.00001 -0.00001 0.08765 D92 -3.05346 0.00000 0.00000 -0.00001 -0.00001 -3.05346 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D95 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D96 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01069 0.00000 0.00000 -0.00000 -0.00000 0.01069 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13137 -0.00000 0.00000 -0.00000 -0.00000 -3.13138 D105 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D112 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13788 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.554433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749608 -1.702339 2.570478 2 9 0 -3.564998 -1.114153 1.737636 3 9 0 -6.999098 -1.095567 -1.435137 4 8 0 -0.862143 0.280392 -1.255504 5 7 0 -2.126940 2.034448 0.725057 6 7 0 1.548477 -1.023544 0.234891 7 7 0 -1.823583 2.734426 -0.388065 8 7 0 -3.505490 3.733563 0.729291 9 7 0 8.645241 0.941908 -1.674417 10 6 0 -1.552603 -0.212124 -0.136556 11 6 0 -0.885707 -1.564383 0.263653 12 6 0 -1.427505 0.802202 1.023161 13 6 0 -3.028600 -0.454416 -0.474302 14 6 0 -0.803196 -2.516062 -0.930970 15 6 0 0.477799 -1.384750 0.873819 16 6 0 -3.962325 -0.889764 0.466356 17 6 0 -3.505767 -0.248714 -1.770253 18 6 0 2.649114 -0.969164 1.059430 19 6 0 -5.297605 -1.112374 0.175633 20 6 0 -4.837412 -0.458868 -2.113367 21 6 0 -3.131501 2.640553 1.374612 22 6 0 2.401411 -1.305541 2.367214 23 6 0 -5.712468 -0.887618 -1.128189 24 6 0 3.944249 -0.567406 0.492924 25 6 0 -2.680126 3.741446 -0.342107 26 6 0 5.121824 -0.587587 1.254810 27 6 0 4.012573 -0.150960 -0.844297 28 6 0 6.331149 -0.200257 0.703317 29 6 0 5.217078 0.238018 -1.407338 30 6 0 6.385640 0.216286 -0.634566 31 6 0 7.631327 0.616241 -1.208074 32 1 0 -1.529128 -2.009805 1.028767 33 1 0 -0.369362 1.031725 1.173148 34 1 0 -1.842803 0.403453 1.948678 35 1 0 -0.146166 -2.103370 -1.697932 36 1 0 -1.793764 -2.677200 -1.363951 37 1 0 -0.405031 -3.482884 -0.612456 38 1 0 -1.058662 1.234908 -1.317616 39 1 0 -2.798054 0.078615 -2.523537 40 1 0 -5.985819 -1.448905 0.941741 41 1 0 -5.195622 -0.296182 -3.123574 42 1 0 -3.545593 2.261323 2.298587 43 1 0 3.084234 -1.338168 3.204191 44 1 0 -2.700283 4.504331 -1.108328 45 1 0 5.100840 -0.914179 2.289227 46 1 0 3.102691 -0.136316 -1.433647 47 1 0 7.236285 -0.220450 1.300772 48 1 0 5.259412 0.560030 -2.442435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433442 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600772 4.267208 6.291880 0.000000 5 N 5.063959 3.606524 6.180725 2.932412 0.000000 6 N 2.560063 5.330485 8.709490 3.119713 4.806273 7 N 5.921079 4.728920 6.523125 2.774725 1.349457 8 N 7.144569 4.951833 6.341178 4.780280 2.188015 9 N 9.346240 12.843653 15.778274 9.539572 11.090131 10 C 3.853433 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362329 2.389893 3.834728 12 C 3.661521 2.958338 6.378668 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906182 14 C 3.915799 4.088319 6.376613 2.815839 5.020146 15 C 1.747397 4.142899 7.830638 3.016978 4.300896 16 C 5.223975 1.350692 3.588875 3.734327 3.462164 17 C 6.250055 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252693 9.966285 4.387394 5.651918 19 C 6.530859 2.332763 2.343063 4.864286 4.500830 20 C 7.395905 4.108364 2.353352 4.133425 4.649725 21 C 5.945907 3.797041 6.067255 4.199744 1.341055 22 C 1.710911 6.002585 10.142560 5.127382 5.861584 23 C 7.490149 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631319 11.124443 5.184319 6.609302 25 C 7.062650 5.355854 6.576088 4.014754 2.087749 26 C 4.699992 8.716150 12.426207 6.546978 7.726596 27 C 4.971359 8.063107 11.067894 4.911009 6.703170 28 C 6.074219 9.991934 13.530338 7.470705 8.748350 29 C 6.288585 9.425714 12.288782 6.081264 7.855499 30 C 6.761530 10.315649 13.472680 7.274615 8.810125 31 C 8.186045 11.705945 14.731978 8.500239 10.048486 32 H 2.768401 2.334406 6.068544 3.302691 4.099464 33 H 3.267985 3.890440 7.435182 2.589533 2.072515 34 H 3.397292 2.305129 6.347019 3.353151 2.058671 35 H 4.379790 4.946725 6.931624 2.527981 5.188052 36 H 4.785272 3.898746 5.440784 3.102746 5.164744 37 H 3.825520 4.595564 7.061006 3.845090 5.932526 38 H 5.197551 4.597214 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323010 3.850850 40 H 6.934189 2.570191 2.607898 5.836986 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446155 42 H 5.850922 3.421824 6.093940 4.874069 2.130738 43 H 2.446363 6.812727 11.102064 6.171103 6.684084 44 H 7.997382 6.357248 7.067211 4.608913 3.128953 45 H 4.430973 8.685678 12.661449 7.039125 7.961271 46 H 4.901270 7.447904 10.147232 3.990650 6.059807 47 H 6.773856 10.846993 14.522298 8.507051 9.648108 48 H 7.112380 9.906871 12.410751 6.241830 8.170992 6 7 8 9 10 6 N 0.000000 7 N 5.087356 0.000000 8 N 6.958238 2.252903 0.000000 9 N 7.607399 10.698790 12.696906 0.000000 10 C 3.226929 2.969653 4.486859 10.377516 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579272 2.425268 3.605171 10.428647 1.545785 13 C 4.666529 3.410017 4.383517 11.818146 1.533410 14 C 3.019471 5.376203 7.008328 10.088768 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294066 4.653277 12.918540 2.574774 17 C 5.492390 3.693144 4.701728 12.209577 2.546597 18 C 1.376308 5.984717 7.752663 6.861462 4.433725 19 C 6.846915 5.213871 5.196280 14.214279 3.864318 20 C 6.827353 4.717728 5.237480 13.562330 3.841697 21 C 6.052005 2.196928 1.323246 12.283063 3.593649 22 C 2.313833 6.462466 7.935165 7.769893 4.806106 23 C 7.389031 5.365670 5.447596 14.484107 4.329446 24 C 2.452421 6.704187 8.605395 5.392098 5.544173 25 C 6.396807 1.322826 1.352472 11.742079 4.116343 26 C 3.741538 7.872324 9.663284 4.830548 6.828239 27 C 2.828041 6.526432 8.607378 4.831674 5.610332 28 C 4.875569 8.735166 10.594105 3.509015 7.928371 29 C 4.212729 7.539355 9.636763 3.509857 6.902615 30 C 5.068657 8.590293 10.586113 2.591064 7.965379 31 C 6.463134 9.723911 11.726030 1.162565 9.283260 32 H 3.327853 4.960025 6.081281 10.933326 2.142472 33 H 2.963538 2.729714 4.163201 9.454087 2.159292 34 H 4.058838 3.300632 3.916767 11.109268 2.193480 35 H 2.788125 5.285239 7.158649 9.303930 2.827149 36 H 4.057271 5.498994 6.957697 11.052926 2.764282 37 H 3.253083 6.381033 7.968077 10.129856 3.498754 38 H 3.782599 1.922946 4.052169 9.714880 1.932041 39 H 5.264599 3.544456 4.943683 11.507184 2.708017 40 H 7.579326 6.049202 5.749360 15.054175 4.727130 41 H 7.569095 5.295115 5.825801 13.971486 4.711786 42 H 6.403026 3.226026 2.152159 12.889610 4.002483 43 H 3.357720 7.319631 8.675947 7.741083 5.824846 44 H 7.100253 2.102367 2.149253 11.905135 4.950400 45 H 4.105064 8.272112 9.904737 5.631901 7.116573 46 H 2.446788 5.796773 7.957532 5.651584 4.833214 47 H 5.842279 9.678051 11.460651 3.491130 8.905646 48 H 4.842192 7.688775 9.846556 3.492781 7.233039 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626176 4.914315 18 C 3.671853 4.444983 5.903705 4.274696 2.218506 19 C 4.435866 4.400179 2.450247 4.836799 5.823826 20 C 4.742190 4.801622 2.440974 4.680278 6.167009 21 C 4.894825 2.531137 3.606647 6.109614 5.429632 22 C 3.911152 4.572708 6.187378 4.755301 2.436552 23 C 5.068812 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568907 7.040520 5.325690 3.581816 25 C 5.633712 3.474503 4.212383 6.559423 6.142382 26 C 6.166599 6.699171 8.332885 6.603220 4.727324 27 C 5.217131 5.830126 7.057415 5.365897 4.119318 28 C 7.357795 7.829683 9.436964 7.676765 5.974428 29 C 6.579121 7.097613 8.327138 6.637438 5.504345 30 C 7.539898 8.008533 9.439462 7.696294 6.304056 31 C 8.914088 9.331422 10.738658 9.001627 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235409 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718560 38 H 3.219683 2.408842 2.728672 3.779488 3.745091 39 H 3.758317 3.870536 2.129939 3.639790 4.941121 40 H 5.146288 5.084519 3.426270 5.612972 6.464293 41 H 5.626456 5.709690 3.426319 5.387836 7.025085 42 H 5.084484 2.870895 3.915537 6.385467 5.613510 43 H 4.945541 5.449208 7.188816 5.796474 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353303 6.867910 8.598621 6.913273 4.857708 46 H 4.563718 5.238263 6.214038 4.601285 3.711205 47 H 8.297501 8.728353 10.419860 8.653540 6.871318 48 H 7.042622 7.535507 8.578683 6.964344 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638461 6.812394 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147092 2.424535 0.000000 21 C 3.738761 4.286971 6.822383 4.496000 4.968153 22 C 6.654567 7.289052 1.372883 8.007196 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913188 7.792707 1.469597 9.263344 9.160901 25 C 4.872962 4.317715 7.249480 5.538847 5.043202 26 C 9.123307 9.148835 2.509596 10.488304 10.514160 27 C 8.115580 7.575776 2.480455 9.415094 8.945813 28 C 10.319262 10.143264 3.778282 11.676400 11.521169 29 C 9.436316 8.743949 3.759877 10.718578 10.103311 30 C 10.464978 9.967244 4.270427 11.786432 11.340176 31 C 11.810357 11.184769 5.698906 13.117166 12.547704 32 H 2.737014 3.852669 4.305993 3.966691 4.819041 33 H 4.135343 4.487781 3.623215 5.466240 5.743390 34 H 2.891723 4.125679 4.780393 4.168582 5.119716 35 H 4.551929 3.838216 4.086937 5.570426 4.988463 36 H 3.353745 2.998929 5.341285 4.134719 3.840105 37 H 4.532378 4.627626 4.294391 5.493422 5.571661 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351530 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668799 4.780934 7.095488 4.354114 5.341683 43 H 7.573031 8.328273 2.219346 8.915065 9.581340 44 H 5.759223 4.866044 7.954519 6.319970 5.496433 45 H 9.244697 9.539178 2.743426 10.612927 10.879293 46 H 7.354737 6.617980 2.667358 8.608568 7.975669 47 H 11.249582 11.172452 4.654133 12.615857 12.549396 48 H 9.777700 8.828039 4.627650 11.004628 10.153438 21 22 23 24 25 21 C 0.000000 22 C 6.868044 0.000000 23 C 5.037201 8.844633 0.000000 24 C 7.818863 2.537353 9.797078 0.000000 25 C 2.088739 7.657318 5.589388 7.946436 0.000000 26 C 8.862991 3.025483 11.097323 1.402697 9.064276 27 C 7.984604 3.773951 9.757032 1.402233 7.758559 28 C 9.902655 4.408293 12.201458 2.424119 9.891057 29 C 9.121962 4.955583 10.990903 2.424829 8.704858 30 C 10.024462 5.215432 12.158392 2.801035 9.731413 31 C 11.251959 6.620268 13.428508 4.229534 10.809388 32 H 4.930825 4.211480 4.838605 5.685552 6.023370 33 H 3.202863 3.816515 6.126077 4.650502 3.870171 34 H 2.644789 4.594474 5.109627 6.045806 4.134127 35 H 6.391992 4.863342 5.725939 4.887794 6.513148 36 H 6.129254 5.779493 4.314443 6.389367 6.559635 37 H 6.991321 4.636310 5.930453 5.351460 7.578925 38 H 3.677036 5.657204 5.118488 5.617429 3.140621 39 H 4.676567 7.271160 3.372597 7.414515 4.264842 40 H 5.005813 8.508710 2.162030 9.979215 6.286144 41 H 5.754884 9.427749 2.144408 9.833100 5.510601 42 H 1.081211 6.934990 5.133612 8.207305 3.148502 43 H 7.603482 1.080668 9.816032 2.946976 8.462066 44 H 3.134424 8.477104 6.176308 8.510954 1.081432 45 H 9.013550 2.728767 11.340506 2.164407 9.441515 46 H 7.379869 4.037998 8.852389 2.146097 7.047658 47 H 10.755546 5.068602 13.191481 3.407417 10.804207 48 H 9.450178 5.897563 11.144734 3.408387 8.807330 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805069 6.137925 8.072443 7.516556 8.388428 33 H 5.725553 4.966908 6.829009 6.204610 7.040087 34 H 7.068921 6.511030 8.290288 7.818704 8.626440 35 H 6.226396 4.672869 7.165434 5.859260 7.012563 36 H 7.684384 6.353383 8.742028 7.592910 8.706717 37 H 6.512723 5.538113 7.608089 6.788598 7.732889 38 H 6.938103 5.278454 7.794432 6.355057 7.544652 39 H 8.800239 7.018346 9.686728 8.094050 9.376961 40 H 11.145385 10.239259 12.382393 11.570167 12.582154 41 H 11.211817 9.487204 12.145811 10.566700 11.856787 42 H 9.183130 8.533622 10.303120 9.726872 10.555328 43 H 2.918087 4.319900 4.253430 5.319736 5.296383 44 H 9.627949 8.173364 10.343208 8.998635 10.058120 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357863 3.258344 0.000000 34 H 9.988469 2.601623 1.779663 0.000000 35 H 8.253826 3.058795 4.256964 4.739252 0.000000 36 H 9.985159 2.498109 4.714013 4.523974 1.776346 37 H 9.041053 2.475312 4.855034 4.871367 1.774353 38 H 8.712672 4.031751 2.592359 3.460473 3.481579 39 H 10.525753 4.311675 4.524649 4.584620 3.532024 40 H 13.939626 4.492691 6.144238 4.648626 6.441875 41 H 13.001241 5.798415 6.596813 6.120345 5.549359 42 H 11.829053 4.890921 3.587056 2.544329 6.824867 43 H 6.630524 5.144578 4.654981 5.374500 5.920459 44 H 11.039445 6.955053 4.764171 5.186305 7.108647 45 H 4.580028 6.837078 5.912299 7.075755 6.696468 46 H 4.596278 5.570206 4.496093 6.015762 3.807127 47 H 2.674027 8.950321 7.709091 9.123534 8.187685 48 H 2.674469 8.045967 6.706567 8.351518 6.071924 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154006 4.697134 2.411793 0.000000 40 H 4.939458 6.139853 6.048506 4.950082 0.000000 41 H 4.509783 6.277781 4.766567 2.499769 4.298833 42 H 6.393129 7.164720 4.507247 5.345644 4.643439 43 H 6.815849 5.598355 6.650643 8.331594 9.348626 44 H 7.243031 8.325244 3.664403 4.647509 7.102010 45 H 7.999346 6.732952 7.454352 9.302735 11.181040 46 H 5.516903 4.917112 4.382987 6.004402 9.485060 47 H 9.730270 8.526056 8.819306 10.742566 13.283901 48 H 7.835182 7.195825 6.452809 8.072243 11.914012 41 42 43 44 45 41 H 0.000000 42 H 6.217979 0.000000 43 H 10.472935 7.598096 0.000000 44 H 5.773462 4.165658 9.284032 0.000000 45 H 11.648925 9.211118 2.254690 10.087673 0.000000 46 H 8.470148 7.992366 4.791068 7.437469 4.296215 47 H 13.195941 11.108722 4.702321 11.263334 2.453248 48 H 10.512126 10.143954 6.341841 8.982989 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1503469565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2256 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002901 -0.000002063 2 9 0.000000454 -0.000002132 -0.000000339 3 9 -0.000000220 0.000001393 0.000000451 4 8 -0.000000310 0.000001407 0.000000629 5 7 0.000000264 -0.000000797 0.000002605 6 7 -0.000000097 -0.000000303 -0.000001431 7 7 -0.000000350 0.000000428 0.000003869 8 7 -0.000000142 -0.000000742 0.000005118 9 7 -0.000000473 0.000002133 -0.000000766 10 6 0.000000099 0.000000144 0.000000190 11 6 0.000000231 -0.000000412 -0.000001438 12 6 0.000000167 -0.000001170 0.000001359 13 6 0.000000026 0.000000435 0.000000323 14 6 -0.000000128 0.000001010 -0.000002582 15 6 0.000000294 -0.000000963 -0.000001622 16 6 0.000000006 -0.000000743 0.000000095 17 6 -0.000000539 0.000001915 0.000000411 18 6 0.000000282 -0.000001164 -0.000001576 19 6 0.000000014 -0.000000388 -0.000000085 20 6 -0.000000531 0.000002199 0.000000757 21 6 0.000000277 -0.000001941 0.000003947 22 6 0.000000554 -0.000002652 -0.000001868 23 6 -0.000000165 0.000001093 0.000000370 24 6 0.000000102 -0.000000457 -0.000001470 25 6 0.000000081 0.000000074 0.000004848 26 6 0.000000439 -0.000001281 -0.000001662 27 6 -0.000000173 0.000001110 -0.000001105 28 6 0.000000191 -0.000000584 -0.000001682 29 6 -0.000000234 0.000001748 -0.000000765 30 6 -0.000000219 0.000000871 -0.000001078 31 6 -0.000000227 0.000001637 -0.000000958 32 1 0.000000276 -0.000001251 -0.000001860 33 1 0.000000216 -0.000001394 0.000001361 34 1 0.000000419 -0.000002336 0.000001007 35 1 -0.000000319 0.000001914 -0.000002277 36 1 -0.000000244 0.000001470 -0.000002563 37 1 -0.000000030 0.000000672 -0.000003796 38 1 -0.000000344 0.000001410 0.000001771 39 1 -0.000000549 0.000002782 0.000000843 40 1 0.000000292 -0.000001297 -0.000000188 41 1 -0.000000669 0.000003380 0.000000973 42 1 0.000000396 -0.000002776 0.000003549 43 1 0.000000797 -0.000003583 -0.000002118 44 1 -0.000000430 0.000001182 0.000005888 45 1 0.000000525 -0.000002478 -0.000002082 46 1 -0.000000346 0.000001706 -0.000000755 47 1 0.000000282 -0.000001285 -0.000001788 48 1 -0.000000589 0.000002918 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005888 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000047 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= -6.37D-12 DEPred=-1.55D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.14329612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63852 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 -0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 -0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 0.00000 0.00000 -0.72786 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 -0.00000 0.00000 -0.00001 -0.00001 3.10424 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00001 -0.00001 -0.98691 D11 1.09877 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0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.738557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749613 -1.702254 2.570499 2 9 0 -3.565014 -1.114190 1.737615 3 9 0 -6.999070 -1.095601 -1.435206 4 8 0 -0.862136 0.280441 -1.255464 5 7 0 -2.126988 2.034451 0.725100 6 7 0 1.548489 -1.023530 0.234893 7 7 0 -1.823618 2.734453 -0.388003 8 7 0 -3.505576 3.733535 0.729324 9 7 0 8.645275 0.941783 -1.674475 10 6 0 -1.552606 -0.212100 -0.136534 11 6 0 -0.885696 -1.564357 0.263665 12 6 0 -1.427540 0.802212 1.023199 13 6 0 -3.028595 -0.454407 -0.474304 14 6 0 -0.803177 -2.516025 -0.930966 15 6 0 0.477808 -1.384712 0.873829 16 6 0 -3.962327 -0.889785 0.466334 17 6 0 -3.505748 -0.248689 -1.770258 18 6 0 2.649125 -0.969133 1.059432 19 6 0 -5.297600 -1.112411 0.175589 20 6 0 -4.837385 -0.458858 -2.113394 21 6 0 -3.131581 2.640522 1.374638 22 6 0 2.401418 -1.305470 2.367226 23 6 0 -5.712448 -0.887638 -1.128235 24 6 0 3.944265 -0.567404 0.492915 25 6 0 -2.680184 3.741454 -0.342051 26 6 0 5.121836 -0.587555 1.254808 27 6 0 4.012597 -0.151019 -0.844325 28 6 0 6.331165 -0.200257 0.703302 29 6 0 5.217106 0.237926 -1.407378 30 6 0 6.385665 0.216224 -0.634600 31 6 0 7.631357 0.616144 -1.208121 32 1 0 -1.529113 -2.009791 1.028776 33 1 0 -0.369402 1.031749 1.173205 34 1 0 -1.842845 0.403445 1.948705 35 1 0 -0.146157 -2.103318 -1.697928 36 1 0 -1.793745 -2.677175 -1.363942 37 1 0 -0.404995 -3.482844 -0.612461 38 1 0 -1.058665 1.234955 -1.317565 39 1 0 -2.798029 0.078663 -2.523527 40 1 0 -5.985818 -1.448965 0.941682 41 1 0 -5.195583 -0.296159 -3.123603 42 1 0 -3.545689 2.261268 2.298596 43 1 0 3.084240 -1.338078 3.204205 44 1 0 -2.700337 4.504351 -1.108260 45 1 0 5.100845 -0.914097 2.289240 46 1 0 3.102718 -0.136398 -1.433680 47 1 0 7.236298 -0.220428 1.300763 48 1 0 5.259447 0.559890 -2.442490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433454 0.000000 3 F 8.743900 4.675455 0.000000 4 O 4.600740 4.267208 6.291880 0.000000 5 N 5.063921 3.606528 6.180722 2.932411 0.000000 6 N 2.560063 5.330507 8.709488 3.119714 4.806317 7 N 5.921032 4.728928 6.523133 2.774727 1.349457 8 N 7.144534 4.951830 6.341155 4.780274 2.188015 9 N 9.346241 12.843697 15.778268 9.539592 11.090246 10 C 3.853413 2.894129 5.668429 1.404048 2.473726 11 C 2.831031 3.090942 6.362329 2.389892 3.834729 12 C 3.661486 2.958341 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906180 14 C 3.915818 4.088301 6.376594 2.815847 5.020145 15 C 1.747398 4.142912 7.830641 3.016965 4.300902 16 C 5.223982 1.350692 3.588875 3.734327 3.462165 17 C 6.250049 3.613555 3.610100 2.744754 3.652468 18 C 2.535535 6.252719 9.966287 4.387384 5.651951 19 C 6.530872 2.332763 2.343063 4.864287 4.500831 20 C 7.395906 4.108364 2.353352 4.133426 4.649719 21 C 5.945877 3.797035 6.067233 4.199738 1.341055 22 C 1.710911 6.002608 10.142569 5.127356 5.861579 23 C 7.490157 3.588300 1.338984 4.990603 4.982868 24 C 3.976184 7.631351 11.124443 5.184319 6.609362 25 C 7.062606 5.355857 6.576083 4.014752 2.087749 26 C 4.699993 8.716181 12.426208 6.546969 7.726639 27 C 4.971360 8.063144 11.067890 4.911030 6.703274 28 C 6.074220 9.991968 13.530337 7.470704 8.748414 29 C 6.288585 9.425754 12.288777 6.081289 7.855615 30 C 6.761531 10.315688 13.472676 7.274628 8.810221 31 C 8.186045 11.705987 14.731973 8.500256 10.048594 32 H 2.768407 2.334405 6.068557 3.302692 4.099459 33 H 3.267935 3.890443 7.435181 2.589533 2.072515 34 H 3.397268 2.305133 6.347019 3.353151 2.058671 35 H 4.379809 4.946708 6.931590 2.527985 5.188053 36 H 4.785287 3.898715 5.440760 3.102766 5.164743 37 H 3.825553 4.595552 7.060996 3.845093 5.932526 38 H 5.197510 4.597216 6.382300 0.976513 2.439875 39 H 6.458059 4.490935 4.495785 2.323011 3.850841 40 H 6.934207 2.570190 2.607899 5.836987 5.203043 41 H 8.351362 5.192241 2.596605 4.754069 5.446148 42 H 5.850902 3.421811 6.093905 4.874061 2.130738 43 H 2.446363 6.812752 11.102075 6.171073 6.684071 44 H 7.997335 6.357254 7.067211 4.608912 3.128953 45 H 4.430973 8.685704 12.661453 7.039105 7.961285 46 H 4.901271 7.447942 10.147226 3.990687 6.059929 47 H 6.773856 10.847027 14.522299 8.507044 9.648160 48 H 7.112381 9.906913 12.410742 6.241867 8.171131 6 7 8 9 10 6 N 0.000000 7 N 5.087390 0.000000 8 N 6.958283 2.252903 0.000000 9 N 7.607399 10.698897 12.697060 0.000000 10 C 3.226944 2.969657 4.486852 10.377548 0.000000 11 C 2.493708 4.447936 5.928598 10.043731 1.559976 12 C 3.579316 2.425268 3.605171 10.428736 1.545785 13 C 4.666536 3.410022 4.383503 11.818165 1.533410 14 C 3.019453 5.376209 7.008318 10.088731 2.549673 15 C 1.298094 4.884292 6.487272 8.866451 2.553123 16 C 5.517295 4.294074 4.653265 12.918566 2.574774 17 C 5.492387 3.693146 4.701705 12.209576 2.546597 18 C 1.376308 5.984734 7.752703 6.861462 4.433732 19 C 6.846922 5.213880 5.196264 14.214296 3.864318 20 C 6.827348 4.717732 5.237453 13.562321 3.841697 21 C 6.052053 2.196928 1.323246 12.283206 3.593641 22 C 2.313833 6.462444 7.935167 7.769894 4.806098 23 C 7.389031 5.365677 5.447573 14.484107 4.329446 24 C 2.452421 6.704233 8.605469 5.392098 5.544190 25 C 6.396844 1.322826 1.352472 11.742212 4.116341 26 C 3.741539 7.872350 9.663343 4.830548 6.828248 27 C 2.828041 6.526529 8.607500 4.831674 5.610364 28 C 4.875570 8.735213 10.594191 3.509015 7.928387 29 C 4.212729 7.539467 9.636907 3.509857 6.902650 30 C 5.068657 8.590379 10.586238 2.591064 7.965406 31 C 6.463134 9.724010 11.726172 1.162565 9.283290 32 H 3.327851 4.960025 6.081273 10.933322 2.142473 33 H 2.963597 2.729709 4.163204 9.454194 2.159293 34 H 4.058886 3.300632 3.916767 11.109362 2.193480 35 H 2.788111 5.285245 7.158639 9.303895 2.827147 36 H 4.057258 5.499006 6.957682 11.052892 2.764286 37 H 3.253049 6.381038 7.968069 10.129787 3.498754 38 H 3.782609 1.922949 4.052164 9.714926 1.932041 39 H 5.264592 3.544455 4.943658 11.507175 2.708018 40 H 7.579335 6.049211 5.749348 15.054197 4.727129 41 H 7.569086 5.295117 5.825771 13.971464 4.711786 42 H 6.403079 3.226026 2.152160 12.889761 4.002472 43 H 3.357720 7.319599 8.675942 7.741085 5.824835 44 H 7.100285 2.102367 2.149252 11.905268 4.950400 45 H 4.105065 8.272106 9.904763 5.631901 7.116572 46 H 2.446787 5.796897 7.957671 5.651584 4.833256 47 H 5.842279 9.678084 11.460725 3.491130 8.905657 48 H 4.842191 7.688918 9.846729 3.492781 7.233082 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901190 3.067783 0.000000 15 C 1.504566 2.904359 3.870116 2.485574 0.000000 16 C 3.156228 3.098080 1.395066 3.818027 4.486179 17 C 3.568262 3.636859 1.396242 3.626170 4.914312 18 C 3.671853 4.445017 5.903711 4.274687 2.218507 19 C 4.435865 4.400180 2.450247 4.836779 5.823832 20 C 4.742191 4.801620 2.440974 4.680268 6.167008 21 C 4.894820 2.531136 3.606630 6.109603 5.429642 22 C 3.911153 4.572707 6.187378 4.755307 2.436552 23 C 5.068813 5.083768 2.796136 5.176050 6.524922 24 C 4.937104 5.568962 7.040530 5.325670 3.581816 25 C 5.633711 3.474503 4.212378 6.559422 6.142382 26 C 6.166599 6.699210 8.332892 6.603210 4.727324 27 C 5.217129 5.830213 7.057432 5.365858 4.119318 28 C 7.357794 7.829737 9.436973 7.676747 5.974429 29 C 6.579119 7.097707 8.327157 6.637396 5.504345 30 C 7.539897 8.008611 9.439478 7.696263 6.304057 31 C 8.914086 9.331506 10.738675 9.001592 7.714350 32 H 1.094437 2.813842 2.631904 2.150313 2.107715 33 H 2.798855 1.093089 3.463272 4.147576 2.578115 34 H 2.761836 1.089980 2.830704 4.230451 3.120624 35 H 2.164542 4.181935 3.539013 1.090978 2.742200 36 H 2.170719 4.235408 2.693884 1.093006 3.440645 37 H 2.163160 4.699221 4.009214 1.093038 2.718558 38 H 3.219682 2.408840 2.728674 3.779495 3.745079 39 H 3.758320 3.870533 2.129939 3.639793 4.941114 40 H 5.146286 5.084520 3.426270 5.612949 6.464302 41 H 5.626458 5.709687 3.426319 5.387828 7.025082 42 H 5.084478 2.870895 3.915514 6.385450 5.613525 43 H 4.945541 5.449200 7.188815 5.796482 3.496615 44 H 6.481074 4.457462 5.009884 7.274361 6.979280 45 H 6.353304 6.867925 8.598622 6.913276 4.857709 46 H 4.563715 5.238366 6.214060 4.601235 3.711204 47 H 8.297500 8.728397 10.419868 8.653527 6.871318 48 H 7.042619 7.535616 8.578707 6.964293 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638476 6.812389 0.000000 19 C 1.384575 2.782637 7.997008 0.000000 20 C 2.757974 1.391104 8.147088 2.424535 0.000000 21 C 3.738747 4.286947 6.822428 4.495983 4.968127 22 C 6.654580 7.289045 1.372883 8.007210 8.555289 23 C 2.367610 2.385367 8.643404 1.386571 1.385686 24 C 7.913206 7.792703 1.469597 9.263357 9.160895 25 C 4.872962 4.317705 7.249505 5.538846 5.043192 26 C 9.123324 9.148828 2.509596 10.488318 10.514153 27 C 8.115603 7.575777 2.480455 9.415108 8.945807 28 C 10.319282 10.143259 3.778282 11.676415 11.521161 29 C 9.436341 8.743950 3.759877 10.718593 10.103304 30 C 10.465001 9.967242 4.270427 11.786448 11.340168 31 C 11.810382 11.184768 5.698906 13.117182 12.547695 32 H 2.737021 3.852682 4.305994 3.966700 4.819055 33 H 4.135344 4.487779 3.623255 5.466241 5.743388 34 H 2.891725 4.125678 4.780437 4.168584 5.119715 35 H 4.551906 3.838194 4.086932 5.570397 4.988435 36 H 3.353718 2.998932 5.341278 4.134688 3.840098 37 H 4.532368 4.627625 4.294371 5.493410 5.571658 38 H 4.015977 2.897300 4.925021 5.070326 4.216761 39 H 3.351530 1.084177 6.603557 3.866747 2.148513 40 H 2.152476 3.866010 8.649066 1.083426 3.410674 41 H 3.841999 2.165487 8.915723 3.400197 1.084112 42 H 3.668775 4.780905 7.095544 4.354085 5.341649 43 H 7.573045 8.328265 2.219346 8.915082 9.581337 44 H 5.759225 4.866038 7.954537 6.319973 5.496427 45 H 9.244710 9.539169 2.743427 10.612941 10.879285 46 H 7.354761 6.617984 2.667358 8.608582 7.975664 47 H 11.249600 11.172444 4.654133 12.615872 12.549387 48 H 9.777726 8.828043 4.627650 11.004643 10.153431 21 22 23 24 25 21 C 0.000000 22 C 6.868054 0.000000 23 C 5.037178 8.844640 0.000000 24 C 7.818940 2.537353 9.797080 0.000000 25 C 2.088739 7.657304 5.589383 7.946493 0.000000 26 C 8.863054 3.025484 11.097326 1.402697 9.064314 27 C 7.984722 3.773952 9.757033 1.402233 7.758669 28 C 9.902741 4.408293 12.201460 2.424119 9.891120 29 C 9.122098 4.955584 10.990904 2.424829 8.704988 30 C 10.024582 5.215433 12.158393 2.801035 9.731519 31 C 11.252092 6.620269 13.428509 4.229534 10.809510 32 H 4.930815 4.211483 4.838617 5.685551 6.023367 33 H 3.202867 3.816507 6.126076 4.650571 3.870170 34 H 2.644789 4.594488 5.109627 6.045868 4.134127 35 H 6.391983 4.863350 5.725908 4.887778 6.513145 36 H 6.129236 5.779497 4.314421 6.389351 6.559637 37 H 6.991312 4.636318 5.930444 5.351421 7.578924 38 H 3.677031 5.657174 5.118490 5.617441 3.140619 39 H 4.676545 7.271144 3.372597 7.414503 4.264828 40 H 5.005799 8.508731 2.162030 9.979233 6.286146 41 H 5.754856 9.427742 2.144408 9.833086 5.510588 42 H 1.081211 6.935013 5.133578 8.207392 3.148502 43 H 7.603486 1.080668 9.816041 2.946977 8.462042 44 H 3.134424 8.477082 6.176307 8.511004 1.081432 45 H 9.013582 2.728766 11.340509 2.164407 9.441519 46 H 7.380002 4.037999 8.852390 2.146098 7.047790 47 H 10.755622 5.068602 13.191483 3.407417 10.804256 48 H 9.450336 5.897564 11.144733 3.408386 8.807493 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805069 6.137922 8.072442 7.516552 8.388425 33 H 5.725600 4.967019 6.829074 6.204727 7.040183 34 H 7.068971 6.511117 8.290351 7.818798 8.626523 35 H 6.226390 4.672830 7.165420 5.859218 7.012534 36 H 7.684375 6.353351 8.742013 7.592874 8.706690 37 H 6.512699 5.538044 7.608053 6.788524 7.732830 38 H 6.938100 5.278501 7.794442 6.355111 7.544687 39 H 8.800223 7.018340 9.686713 8.094044 9.376951 40 H 11.145405 10.239276 12.382414 11.570186 12.582175 41 H 11.211802 9.487188 12.145794 10.566682 11.856769 42 H 9.183206 8.533743 10.303219 9.727011 10.555456 43 H 2.918087 4.319902 4.253431 5.319738 5.296384 44 H 9.627979 8.173470 10.343265 8.998764 10.058222 45 H 1.084952 3.403793 2.130365 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788434 0.000000 33 H 8.357965 3.258336 0.000000 34 H 9.988558 2.601616 1.779663 0.000000 35 H 8.253793 3.058796 4.256981 4.739256 0.000000 36 H 9.985128 2.498106 4.714020 4.523966 1.776346 37 H 9.040988 2.475315 4.855040 4.871368 1.774352 38 H 8.712714 4.031751 2.592356 3.460473 3.481583 39 H 10.525743 4.311687 4.524646 4.584618 3.532009 40 H 13.939648 4.492698 6.144239 4.648628 6.441845 41 H 13.001221 5.798430 6.596810 6.120343 5.549331 42 H 11.829195 4.890907 3.587063 2.544329 6.824854 43 H 6.630526 5.144581 4.654964 5.374509 5.920470 44 H 11.039566 6.955052 4.764169 5.186305 7.108646 45 H 4.580028 6.837080 5.912315 7.075784 6.696476 46 H 4.596277 5.570202 4.496224 6.015859 3.807071 47 H 2.674027 8.950320 7.709143 9.123589 8.187677 48 H 2.674469 8.045962 6.706701 8.351624 6.071870 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980862 4.814778 0.000000 39 H 3.154024 4.697139 2.411793 0.000000 40 H 4.939421 6.139838 6.048509 4.950083 0.000000 41 H 4.509783 6.277780 4.766568 2.499769 4.298833 42 H 6.393099 7.164707 4.507242 5.345617 4.643412 43 H 6.815856 5.598368 6.650606 8.331576 9.348650 44 H 7.243039 8.325245 3.664403 4.647498 7.102016 45 H 7.999348 6.732949 7.454330 9.302716 11.181060 46 H 5.516861 4.917027 4.383058 6.004401 9.485076 47 H 9.730259 8.526028 8.819308 10.742549 13.283922 48 H 7.835137 7.195736 6.452884 8.072241 11.914030 41 42 43 44 45 41 H 0.000000 42 H 6.217943 0.000000 43 H 10.472928 7.598117 0.000000 44 H 5.773453 4.165658 9.284000 0.000000 45 H 11.648912 9.211167 2.254688 10.087668 0.000000 46 H 8.470133 7.992497 4.791070 7.437601 4.296215 47 H 13.195924 11.108813 4.702321 11.263376 2.453247 48 H 10.512107 10.144112 6.341843 8.983157 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758348 0.0625080 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1492478142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2168 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3377 2814. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003007 -0.000002132 2 9 0.000000395 -0.000002104 -0.000000486 3 9 -0.000000398 0.000001370 0.000000445 4 8 -0.000000337 0.000001331 0.000000639 5 7 -0.000000093 -0.000001032 0.000003141 6 7 0.000000443 -0.000000121 -0.000001494 7 7 0.000000003 0.000000184 0.000003478 8 7 0.000000184 -0.000001180 0.000005237 9 7 -0.000000322 0.000002225 -0.000000825 10 6 -0.000000103 -0.000000026 0.000000134 11 6 -0.000000045 -0.000000238 -0.000001494 12 6 0.000000226 -0.000001219 0.000001355 13 6 -0.000000327 0.000000415 0.000000050 14 6 -0.000000123 0.000000941 -0.000002634 15 6 0.000000120 -0.000001136 -0.000001288 16 6 0.000000272 -0.000000638 -0.000000046 17 6 -0.000000116 0.000001838 0.000000984 18 6 0.000000215 -0.000001157 -0.000001676 19 6 0.000000345 -0.000000405 0.000000349 20 6 -0.000000411 0.000002271 0.000000585 21 6 0.000000289 -0.000001483 0.000003740 22 6 0.000000666 -0.000002619 -0.000001986 23 6 -0.000000373 0.000001101 0.000000222 24 6 0.000000242 -0.000000449 -0.000001384 25 6 -0.000000482 0.000000507 0.000005140 26 6 0.000000130 -0.000001328 -0.000001800 27 6 -0.000000234 0.000001044 -0.000000900 28 6 0.000000103 -0.000000705 -0.000001318 29 6 -0.000000499 0.000001753 -0.000000903 30 6 -0.000000078 0.000000960 -0.000001186 31 6 -0.000000309 0.000001572 -0.000000922 32 1 0.000000350 -0.000001212 -0.000001857 33 1 0.000000258 -0.000001349 0.000001385 34 1 0.000000444 -0.000002302 0.000000928 35 1 -0.000000312 0.000001924 -0.000002258 36 1 -0.000000178 0.000001499 -0.000002529 37 1 -0.000000034 0.000000662 -0.000003769 38 1 -0.000000317 0.000001509 0.000001716 39 1 -0.000000602 0.000002739 0.000000833 40 1 0.000000176 -0.000001300 -0.000000211 41 1 -0.000000744 0.000003377 0.000000888 42 1 0.000000513 -0.000002720 0.000003387 43 1 0.000000753 -0.000003576 -0.000002159 44 1 -0.000000363 0.000001136 0.000005821 45 1 0.000000567 -0.000002464 -0.000002159 46 1 -0.000000285 0.000001713 -0.000000749 47 1 0.000000355 -0.000001261 -0.000001800 48 1 -0.000000552 0.000002960 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005821 RMS 0.000001602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000069 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 3.00D-11 DEPred=-1.74D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-6.37234739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40693 0.59307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 -0.00000 0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63852 -0.00000 -0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 0.00000 0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 -0.00000 0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.357020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749610 -1.702306 2.570486 2 9 0 -3.565004 -1.114169 1.737627 3 9 0 -6.999087 -1.095581 -1.435165 4 8 0 -0.862140 0.280413 -1.255487 5 7 0 -2.126959 2.034449 0.725075 6 7 0 1.548481 -1.023538 0.234891 7 7 0 -1.823597 2.734437 -0.388039 8 7 0 -3.505524 3.733553 0.729306 9 7 0 8.645255 0.941857 -1.674441 10 6 0 -1.552604 -0.212114 -0.136547 11 6 0 -0.885703 -1.564373 0.263657 12 6 0 -1.427520 0.802206 1.023177 13 6 0 -3.028598 -0.454412 -0.474303 14 6 0 -0.803189 -2.516046 -0.930969 15 6 0 0.477803 -1.384735 0.873822 16 6 0 -3.962326 -0.889773 0.466347 17 6 0 -3.505760 -0.248703 -1.770255 18 6 0 2.649118 -0.969152 1.059430 19 6 0 -5.297603 -1.112390 0.175615 20 6 0 -4.837401 -0.458863 -2.113378 21 6 0 -3.131533 2.640541 1.374624 22 6 0 2.401413 -1.305513 2.367219 23 6 0 -5.712460 -0.887626 -1.128208 24 6 0 3.944255 -0.567405 0.492920 25 6 0 -2.680149 3.741450 -0.342083 26 6 0 5.121828 -0.587569 1.254811 27 6 0 4.012583 -0.150989 -0.844310 28 6 0 6.331154 -0.200252 0.703312 29 6 0 5.217090 0.237976 -1.407356 30 6 0 6.385650 0.216261 -0.634580 31 6 0 7.631339 0.616201 -1.208093 32 1 0 -1.529122 -2.009800 1.028770 33 1 0 -0.369379 1.031734 1.173172 34 1 0 -1.842821 0.403449 1.948689 35 1 0 -0.146162 -2.103349 -1.697931 36 1 0 -1.793757 -2.677189 -1.363949 37 1 0 -0.405017 -3.482868 -0.612459 38 1 0 -1.058663 1.234928 -1.317595 39 1 0 -2.798044 0.078636 -2.523533 40 1 0 -5.985818 -1.448931 0.941717 41 1 0 -5.195606 -0.296171 -3.123585 42 1 0 -3.545631 2.261301 2.298592 43 1 0 3.084236 -1.338133 3.204196 44 1 0 -2.700304 4.504340 -1.108299 45 1 0 5.100841 -0.914136 2.289235 46 1 0 3.102703 -0.136358 -1.433663 47 1 0 7.236288 -0.220432 1.300771 48 1 0 5.259428 0.559964 -2.442460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433447 0.000000 3 F 8.743892 4.675455 0.000000 4 O 4.600759 4.267208 6.291880 0.000000 5 N 5.063944 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330494 8.709489 3.119714 4.806291 7 N 5.921060 4.728924 6.523128 2.774725 1.349457 8 N 7.144555 4.951834 6.341171 4.780278 2.188015 9 N 9.346241 12.843671 15.778271 9.539581 11.090178 10 C 3.853425 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090943 6.362329 2.389893 3.834728 12 C 3.661507 2.958340 6.378668 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906182 14 C 3.915807 4.088311 6.376605 2.815843 5.020146 15 C 1.747397 4.142904 7.830639 3.016973 4.300899 16 C 5.223978 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252703 9.966286 4.387390 5.651931 19 C 6.530864 2.332763 2.343063 4.864286 4.500831 20 C 7.395906 4.108364 2.353352 4.133425 4.649722 21 C 5.945895 3.797040 6.067248 4.199742 1.341055 22 C 1.710911 6.002594 10.142564 5.127372 5.861582 23 C 7.490152 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631332 11.124443 5.184319 6.609326 25 C 7.062633 5.355857 6.576087 4.014753 2.087749 26 C 4.699993 8.716161 12.426207 6.546973 7.726611 27 C 4.971359 8.063122 11.067893 4.911018 6.703215 28 C 6.074219 9.991947 13.530337 7.470704 8.748374 29 C 6.288585 9.425730 12.288781 6.081275 7.855549 30 C 6.761531 10.315664 13.472678 7.274621 8.810164 31 C 8.186045 11.705962 14.731976 8.500246 10.048530 32 H 2.768403 2.334405 6.068549 3.302691 4.099462 33 H 3.267965 3.890441 7.435181 2.589533 2.072515 34 H 3.397283 2.305131 6.347018 3.353151 2.058671 35 H 4.379797 4.946717 6.931611 2.527983 5.188052 36 H 4.785278 3.898733 5.440774 3.102754 5.164744 37 H 3.825533 4.595558 7.061002 3.845091 5.932526 38 H 5.197534 4.597215 6.382298 0.976513 2.439876 39 H 6.458067 4.490934 4.495786 2.323010 3.850846 40 H 6.934196 2.570191 2.607899 5.836987 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446152 42 H 5.850914 3.421821 6.093928 4.874066 2.130738 43 H 2.446363 6.812737 11.102068 6.171091 6.684079 44 H 7.997363 6.357252 7.067213 4.608913 3.128953 45 H 4.430973 8.685686 12.661450 7.039115 7.961271 46 H 4.901270 7.447920 10.147230 3.990668 6.059862 47 H 6.773856 10.847005 14.522298 8.507047 9.648125 48 H 7.112380 9.906889 12.410748 6.241847 8.171053 6 7 8 9 10 6 N 0.000000 7 N 5.087370 0.000000 8 N 6.958256 2.252903 0.000000 9 N 7.607399 10.698834 12.696968 0.000000 10 C 3.226935 2.969655 4.486857 10.377529 0.000000 11 C 2.493708 4.447934 5.928601 10.043733 1.559976 12 C 3.579290 2.425268 3.605171 10.428683 1.545785 13 C 4.666532 3.410019 4.383513 11.818154 1.533410 14 C 3.019464 5.376205 7.008325 10.088753 2.549673 15 C 1.298094 4.884292 6.487268 8.866451 2.553123 16 C 5.517288 4.294070 4.653274 12.918550 2.574774 17 C 5.492389 3.693145 4.701720 12.209577 2.546597 18 C 1.376308 5.984724 7.752679 6.861462 4.433728 19 C 6.846917 5.213875 5.196275 14.214286 3.864318 20 C 6.827351 4.717730 5.237471 13.562327 3.841697 21 C 6.052024 2.196928 1.323246 12.283121 3.593646 22 C 2.313833 6.462457 7.935165 7.769893 4.806103 23 C 7.389031 5.365673 5.447589 14.484107 4.329446 24 C 2.452421 6.704206 8.605424 5.392098 5.544180 25 C 6.396821 1.322826 1.352472 11.742133 4.116342 26 C 3.741538 7.872331 9.663304 4.830548 6.828242 27 C 2.828041 6.526474 8.607431 4.831674 5.610346 28 C 4.875569 8.735183 10.594137 3.509015 7.928377 29 C 4.212729 7.539403 9.636824 3.509857 6.902630 30 C 5.068657 8.590328 10.586163 2.591064 7.965390 31 C 6.463134 9.723951 11.726087 1.162565 9.283272 32 H 3.327852 4.960025 6.081278 10.933324 2.142473 33 H 2.963562 2.729712 4.163202 9.454131 2.159293 34 H 4.058858 3.300632 3.916767 11.109307 2.193480 35 H 2.788119 5.285241 7.158646 9.303916 2.827148 36 H 4.057266 5.498999 6.957692 11.052912 2.764283 37 H 3.253070 6.381035 7.968074 10.129828 3.498754 38 H 3.782603 1.922947 4.052167 9.714899 1.932041 39 H 5.264597 3.544455 4.943673 11.507181 2.708017 40 H 7.579329 6.049206 5.749357 15.054184 4.727129 41 H 7.569092 5.295115 5.825790 13.971477 4.711786 42 H 6.403047 3.226026 2.152160 12.889671 4.002479 43 H 3.357720 7.319618 8.675945 7.741084 5.824842 44 H 7.100266 2.102367 2.149252 11.905189 4.950400 45 H 4.105064 8.272105 9.904741 5.631901 7.116571 46 H 2.446787 5.796829 7.957595 5.651584 4.833233 47 H 5.842279 9.678060 11.460676 3.491130 8.905649 48 H 4.842191 7.688838 9.846631 3.492781 7.233058 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901189 3.067789 0.000000 15 C 1.504566 2.904353 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818037 4.486175 17 C 3.568261 3.636860 1.396242 3.626174 4.914314 18 C 3.671853 4.444997 5.903708 4.274693 2.218507 19 C 4.435866 4.400180 2.450247 4.836790 5.823828 20 C 4.742190 4.801621 2.440974 4.680274 6.167009 21 C 4.894824 2.531136 3.606641 6.109610 5.429636 22 C 3.911152 4.572708 6.187378 4.755303 2.436552 23 C 5.068813 5.083769 2.796136 5.176060 6.524921 24 C 4.937104 5.568929 7.040524 5.325682 3.581816 25 C 5.633712 3.474503 4.212382 6.559423 6.142382 26 C 6.166600 6.699185 8.332887 6.603217 4.727324 27 C 5.217130 5.830163 7.057422 5.365880 4.119318 28 C 7.357795 7.829703 9.436967 7.676759 5.974429 29 C 6.579120 7.097653 8.327147 6.637420 5.504345 30 C 7.539898 8.008565 9.439469 7.696282 6.304056 31 C 8.914087 9.331456 10.738665 9.001613 7.714350 32 H 1.094437 2.813846 2.631898 2.150313 2.107715 33 H 2.798853 1.093089 3.463272 4.147571 2.578109 34 H 2.761835 1.089980 2.830704 4.230452 3.120614 35 H 2.164542 4.181931 3.539025 1.090978 2.742199 36 H 2.170719 4.235408 2.693889 1.093006 3.440645 37 H 2.163160 4.699220 4.009216 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779491 3.745086 39 H 3.758318 3.870535 2.129939 3.639792 4.941118 40 H 5.146287 5.084519 3.426270 5.612962 6.464296 41 H 5.626457 5.709689 3.426319 5.387833 7.025084 42 H 5.084482 2.870895 3.915529 6.385460 5.613516 43 H 4.945541 5.449205 7.188816 5.796477 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979282 45 H 6.353304 6.867912 8.598620 6.913277 4.857709 46 H 4.563716 5.238309 6.214048 4.601262 3.711204 47 H 8.297501 8.728368 10.419862 8.653537 6.871318 48 H 7.042621 7.535555 8.578694 6.964321 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638467 6.812392 0.000000 19 C 1.384575 2.782637 7.997001 0.000000 20 C 2.757974 1.391104 8.147091 2.424535 0.000000 21 C 3.738757 4.286962 6.822401 4.495995 4.968143 22 C 6.654572 7.289049 1.372883 8.007201 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913195 7.792706 1.469597 9.263349 9.160899 25 C 4.872963 4.317711 7.249489 5.538848 5.043199 26 C 9.123313 9.148832 2.509596 10.488309 10.514157 27 C 8.115590 7.575777 2.480455 9.415100 8.945812 28 C 10.319270 10.143262 3.778282 11.676406 11.521166 29 C 9.436327 8.743950 3.759877 10.718584 10.103309 30 C 10.464987 9.967243 4.270427 11.786438 11.340173 31 C 11.810367 11.184769 5.698906 13.117172 12.547701 32 H 2.737017 3.852675 4.305994 3.966695 4.819047 33 H 4.135343 4.487780 3.623231 5.466240 5.743389 34 H 2.891723 4.125678 4.780411 4.168582 5.119715 35 H 4.551920 3.838208 4.086935 5.570414 4.988452 36 H 3.353734 2.998930 5.341282 4.134706 3.840103 37 H 4.532373 4.627626 4.294383 5.493416 5.571660 38 H 4.015976 2.897299 4.925024 5.070324 4.216760 39 H 3.351530 1.084177 6.603565 3.866747 2.148513 40 H 2.152476 3.866009 8.649056 1.083426 3.410674 41 H 3.841999 2.165488 8.915729 3.400197 1.084112 42 H 3.668791 4.780923 7.095510 4.354105 5.341670 43 H 7.573037 8.328270 2.219346 8.915071 9.581339 44 H 5.759225 4.866042 7.954526 6.319973 5.496431 45 H 9.244701 9.539174 2.743426 10.612932 10.879289 46 H 7.354748 6.617983 2.667358 8.608575 7.975668 47 H 11.249588 11.172448 4.654133 12.615863 12.549392 48 H 9.777712 8.828042 4.627650 11.004635 10.153436 21 22 23 24 25 21 C 0.000000 22 C 6.868048 0.000000 23 C 5.037193 8.844636 0.000000 24 C 7.818894 2.537353 9.797079 0.000000 25 C 2.088739 7.657312 5.589387 7.946458 0.000000 26 C 8.863013 3.025483 11.097324 1.402697 9.064288 27 C 7.984654 3.773952 9.757033 1.402233 7.758607 28 C 9.902687 4.408293 12.201459 2.424119 9.891079 29 C 9.122019 4.955584 10.990904 2.424829 8.704914 30 C 10.024510 5.215432 12.158392 2.801035 9.731456 31 C 11.252013 6.620269 13.428509 4.229534 10.809438 32 H 4.930822 4.211481 4.838610 5.685552 6.023369 33 H 3.202864 3.816511 6.126076 4.650530 3.870170 34 H 2.644789 4.594480 5.109626 6.045831 4.134127 35 H 6.391989 4.863345 5.725927 4.887788 6.513147 36 H 6.129247 5.779494 4.314434 6.389361 6.559636 37 H 6.991317 4.636314 5.930449 5.351445 7.578925 38 H 3.677034 5.657192 5.118489 5.617434 3.140620 39 H 4.676558 7.271154 3.372597 7.414510 4.264837 40 H 5.005810 8.508718 2.162030 9.979222 6.286147 41 H 5.754873 9.427747 2.144408 9.833095 5.510596 42 H 1.081211 6.934999 5.133600 8.207340 3.148502 43 H 7.603484 1.080668 9.816035 2.946977 8.462056 44 H 3.134424 8.477095 6.176308 8.510974 1.081432 45 H 9.013557 2.728766 11.340507 2.164407 9.441510 46 H 7.379928 4.037998 8.852390 2.146097 7.047718 47 H 10.755572 5.068602 13.191481 3.407417 10.804222 48 H 9.450246 5.897564 11.144734 3.408386 8.807402 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805069 6.137923 8.072443 7.516554 8.388427 33 H 5.725570 4.966956 6.829033 6.204660 7.040126 34 H 7.068940 6.511068 8.290313 7.818745 8.626474 35 H 6.226394 4.672851 7.165429 5.859241 7.012551 36 H 7.684381 6.353369 8.742023 7.592894 8.706706 37 H 6.512716 5.538083 7.608076 6.788566 7.732865 38 H 6.938100 5.278475 7.794434 6.355081 7.544667 39 H 8.800232 7.018345 9.686722 8.094048 9.376957 40 H 11.145392 10.239266 12.382401 11.570175 12.582162 41 H 11.211811 9.487198 12.145804 10.566693 11.856780 42 H 9.183157 8.533673 10.303157 9.726931 10.555379 43 H 2.918087 4.319901 4.253430 5.319737 5.296383 44 H 9.627958 8.173410 10.343228 8.998690 10.058161 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357905 3.258341 0.000000 34 H 9.988506 2.601620 1.779663 0.000000 35 H 8.253812 3.058795 4.256971 4.739254 0.000000 36 H 9.985146 2.498108 4.714015 4.523970 1.776346 37 H 9.041027 2.475313 4.855036 4.871367 1.774353 38 H 8.712689 4.031751 2.592358 3.460473 3.481581 39 H 10.525749 4.311680 4.524648 4.584618 3.532019 40 H 13.939635 4.492693 6.144238 4.648627 6.441862 41 H 13.001233 5.798421 6.596812 6.120344 5.549349 42 H 11.829110 4.890916 3.587058 2.544329 6.824863 43 H 6.630525 5.144579 4.654974 5.374505 5.920463 44 H 11.039494 6.955052 4.764170 5.186305 7.108647 45 H 4.580028 6.837079 5.912301 7.075764 6.696473 46 H 4.596278 5.570204 4.496152 6.015805 3.807101 47 H 2.674027 8.950321 7.709109 9.123555 8.187683 48 H 2.674469 8.045964 6.706625 8.351565 6.071899 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980850 4.814776 0.000000 39 H 3.154013 4.697137 2.411793 0.000000 40 H 4.939443 6.139846 6.048508 4.950083 0.000000 41 H 4.509784 6.277781 4.766567 2.499769 4.298833 42 H 6.393117 7.164716 4.507245 5.345634 4.643430 43 H 6.815852 5.598360 6.650628 8.331587 9.348635 44 H 7.243034 8.325244 3.664403 4.647505 7.102014 45 H 7.999349 6.732955 7.454340 9.302726 11.181047 46 H 5.516883 4.917073 4.383021 6.004404 9.485067 47 H 9.730267 8.526047 8.819304 10.742559 13.283909 48 H 7.835162 7.195786 6.452842 8.072243 11.914020 41 42 43 44 45 41 H 0.000000 42 H 6.217965 0.000000 43 H 10.472932 7.598104 0.000000 44 H 5.773459 4.165658 9.284019 0.000000 45 H 11.648920 9.211132 2.254688 10.087665 0.000000 46 H 8.470143 7.992424 4.791069 7.437529 4.296215 47 H 13.195934 11.108755 4.702320 11.263346 2.453248 48 H 10.512119 10.144022 6.341842 8.983063 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498561005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002939 -0.000001958 2 9 0.000000444 -0.000002139 -0.000000303 3 9 -0.000000249 0.000001393 0.000000450 4 8 -0.000000280 0.000001316 0.000000616 5 7 0.000000010 -0.000001073 0.000003167 6 7 0.000000244 -0.000000243 -0.000001456 7 7 0.000000030 0.000000422 0.000003412 8 7 0.000000216 -0.000001222 0.000005149 9 7 -0.000000324 0.000002181 -0.000000836 10 6 -0.000000006 0.000000067 0.000000176 11 6 0.000000046 -0.000000356 -0.000001545 12 6 0.000000258 -0.000001320 0.000001316 13 6 -0.000000066 0.000000437 0.000000288 14 6 -0.000000127 0.000001012 -0.000002600 15 6 0.000000249 -0.000000993 -0.000001542 16 6 0.000000044 -0.000000687 -0.000000082 17 6 -0.000000387 0.000001893 0.000000610 18 6 0.000000166 -0.000001152 -0.000001644 19 6 0.000000116 -0.000000395 0.000000037 20 6 -0.000000493 0.000002227 0.000000686 21 6 0.000000064 -0.000001413 0.000003746 22 6 0.000000595 -0.000002633 -0.000001950 23 6 -0.000000254 0.000001067 0.000000401 24 6 0.000000132 -0.000000459 -0.000001437 25 6 -0.000000452 0.000000453 0.000005138 26 6 0.000000338 -0.000001275 -0.000001733 27 6 -0.000000168 0.000001076 -0.000001017 28 6 0.000000197 -0.000000560 -0.000001724 29 6 -0.000000177 0.000001740 -0.000000737 30 6 -0.000000014 0.000000946 -0.000001173 31 6 -0.000000662 0.000001495 -0.000000755 32 1 0.000000299 -0.000001252 -0.000001831 33 1 0.000000272 -0.000001360 0.000001365 34 1 0.000000420 -0.000002306 0.000000984 35 1 -0.000000314 0.000001917 -0.000002266 36 1 -0.000000220 0.000001479 -0.000002548 37 1 -0.000000024 0.000000663 -0.000003781 38 1 -0.000000356 0.000001495 0.000001763 39 1 -0.000000564 0.000002784 0.000000820 40 1 0.000000268 -0.000001297 -0.000000210 41 1 -0.000000699 0.000003384 0.000000935 42 1 0.000000493 -0.000002776 0.000003427 43 1 0.000000761 -0.000003584 -0.000002138 44 1 -0.000000361 0.000001114 0.000005864 45 1 0.000000541 -0.000002461 -0.000002091 46 1 -0.000000323 0.000001699 -0.000000758 47 1 0.000000268 -0.000001269 -0.000001794 48 1 -0.000000590 0.000002906 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000049 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= -2.86D-11 DEPred=-2.36D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.18889212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50723 0.49277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 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0.00000 -3.14011 D97 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D102 0.01069 -0.00000 -0.00000 -0.00000 -0.00000 0.01068 D103 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D104 -3.13138 -0.00000 -0.00000 -0.00000 -0.00000 -3.13138 D105 3.13810 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D112 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.302718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749608 -1.702314 2.570479 2 9 0 -3.565001 -1.114174 1.737625 3 9 0 -6.999090 -1.095575 -1.435160 4 8 0 -0.862142 0.280416 -1.255490 5 7 0 -2.126958 2.034447 0.725080 6 7 0 1.548482 -1.023539 0.234887 7 7 0 -1.823598 2.734438 -0.388033 8 7 0 -3.505522 3.733551 0.729320 9 7 0 8.645258 0.941853 -1.674437 10 6 0 -1.552605 -0.212114 -0.136550 11 6 0 -0.885703 -1.564374 0.263649 12 6 0 -1.427517 0.802203 1.023176 13 6 0 -3.028599 -0.454410 -0.474304 14 6 0 -0.803188 -2.516043 -0.930981 15 6 0 0.477802 -1.384738 0.873816 16 6 0 -3.962325 -0.889774 0.466347 17 6 0 -3.505763 -0.248697 -1.770255 18 6 0 2.649118 -0.969153 1.059428 19 6 0 -5.297603 -1.112389 0.175617 20 6 0 -4.837406 -0.458856 -2.113375 21 6 0 -3.131529 2.640537 1.374633 22 6 0 2.401411 -1.305519 2.367214 23 6 0 -5.712462 -0.887622 -1.128205 24 6 0 3.944255 -0.567405 0.492920 25 6 0 -2.680150 3.741451 -0.342071 26 6 0 5.121820 -0.587534 1.254822 27 6 0 4.012591 -0.151023 -0.844321 28 6 0 6.331148 -0.200218 0.703325 29 6 0 5.217099 0.237940 -1.407366 30 6 0 6.385652 0.216259 -0.634578 31 6 0 7.631341 0.616198 -1.208090 32 1 0 -1.529122 -2.009804 1.028760 33 1 0 -0.369376 1.031730 1.173170 34 1 0 -1.842817 0.403443 1.948689 35 1 0 -0.146161 -2.103343 -1.697940 36 1 0 -1.793756 -2.677184 -1.363961 37 1 0 -0.405017 -3.482866 -0.612474 38 1 0 -1.058665 1.234932 -1.317595 39 1 0 -2.798049 0.078643 -2.523533 40 1 0 -5.985817 -1.448932 0.941719 41 1 0 -5.195612 -0.296161 -3.123581 42 1 0 -3.545625 2.261295 2.298601 43 1 0 3.084234 -1.338144 3.204193 44 1 0 -2.700306 4.504344 -1.108285 45 1 0 5.100827 -0.914070 2.289256 46 1 0 3.102717 -0.136419 -1.433682 47 1 0 7.236276 -0.220371 1.300793 48 1 0 5.259443 0.559901 -2.442478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743889 4.675455 0.000000 4 O 4.600760 4.267208 6.291881 0.000000 5 N 5.063941 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330492 8.709491 3.119716 4.806290 7 N 5.921059 4.728924 6.523127 2.774726 1.349457 8 N 7.144552 4.951833 6.341171 4.780279 2.188015 9 N 9.346241 12.843669 15.778276 9.539585 11.090179 10 C 3.853425 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090942 6.362329 2.389893 3.834728 12 C 3.661505 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906181 14 C 3.915807 4.088313 6.376608 2.815842 5.020146 15 C 1.747397 4.142901 7.830639 3.016974 4.300898 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252699 9.966286 4.387393 5.651929 19 C 6.530860 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133426 4.649722 21 C 5.945891 3.797040 6.067248 4.199743 1.341055 22 C 1.710911 6.002589 10.142562 5.127374 5.861579 23 C 7.490149 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631328 11.124444 5.184322 6.609324 25 C 7.062631 5.355856 6.576086 4.014754 2.087749 26 C 4.699993 8.716152 12.426205 6.546970 7.726590 27 C 4.971360 8.063126 11.067899 4.911031 6.703235 28 C 6.074220 9.991939 13.530337 7.470702 8.748357 29 C 6.288586 9.425733 12.288788 6.081286 7.855567 30 C 6.761531 10.315662 13.472682 7.274625 8.810165 31 C 8.186045 11.705960 14.731981 8.500251 10.048531 32 H 2.768403 2.334404 6.068548 3.302691 4.099462 33 H 3.267964 3.890441 7.435181 2.589533 2.072515 34 H 3.397278 2.305130 6.347018 3.353151 2.058671 35 H 4.379797 4.946719 6.931615 2.527983 5.188052 36 H 4.785278 3.898736 5.440778 3.102751 5.164744 37 H 3.825534 4.595559 7.061004 3.845091 5.932526 38 H 5.197535 4.597214 6.382298 0.976513 2.439876 39 H 6.458067 4.490934 4.495786 2.323011 3.850846 40 H 6.934191 2.570191 2.607899 5.836987 5.203043 41 H 8.351361 5.192241 2.596606 4.754069 5.446152 42 H 5.850909 3.421821 6.093929 4.874067 2.130738 43 H 2.446363 6.812731 11.102065 6.171093 6.684077 44 H 7.997362 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685673 12.661446 7.039108 7.961236 46 H 4.901271 7.447929 10.147240 3.990691 6.059902 47 H 6.773856 10.846994 14.522296 8.507041 9.648098 48 H 7.112381 9.906896 12.410758 6.241863 8.171085 6 7 8 9 10 6 N 0.000000 7 N 5.087371 0.000000 8 N 6.958255 2.252903 0.000000 9 N 7.607399 10.698839 12.696971 0.000000 10 C 3.226936 2.969655 4.486857 10.377531 0.000000 11 C 2.493709 4.447934 5.928601 10.043732 1.559976 12 C 3.579288 2.425268 3.605171 10.428683 1.545785 13 C 4.666533 3.410018 4.383513 11.818157 1.533410 14 C 3.019465 5.376205 7.008326 10.088752 2.549673 15 C 1.298094 4.884293 6.487267 8.866451 2.553124 16 C 5.517287 4.294069 4.653274 12.918551 2.574774 17 C 5.492391 3.693144 4.701720 12.209583 2.546597 18 C 1.376308 5.984723 7.752676 6.861462 4.433728 19 C 6.846918 5.213874 5.196275 14.214288 3.864318 20 C 6.827354 4.717729 5.237471 13.562333 3.841697 21 C 6.052022 2.196928 1.323246 12.283122 3.593647 22 C 2.313833 6.462457 7.935161 7.769894 4.806102 23 C 7.389033 5.365672 5.447589 14.484112 4.329446 24 C 2.452421 6.704206 8.605422 5.392098 5.544180 25 C 6.396822 1.322826 1.352472 11.742138 4.116342 26 C 3.741539 7.872313 9.663279 4.830548 6.828236 27 C 2.828039 6.526499 8.607455 4.831674 5.610354 28 C 4.875570 8.735167 10.594115 3.509015 7.928372 29 C 4.212728 7.539427 9.636847 3.509857 6.902638 30 C 5.068657 8.590331 10.586164 2.591064 7.965391 31 C 6.463134 9.723955 11.726089 1.162565 9.283273 32 H 3.327852 4.960025 6.081278 10.933324 2.142472 33 H 2.963559 2.729712 4.163202 9.454130 2.159293 34 H 4.058855 3.300632 3.916767 11.109305 2.193480 35 H 2.788120 5.285241 7.158647 9.303914 2.827149 36 H 4.057266 5.498998 6.957693 11.052911 2.764283 37 H 3.253071 6.381035 7.968074 10.129827 3.498754 38 H 3.782605 1.922947 4.052168 9.714904 1.932041 39 H 5.264600 3.544455 4.943674 11.507188 2.708017 40 H 7.579329 6.049206 5.749357 15.054185 4.727129 41 H 7.569095 5.295115 5.825790 13.971485 4.711786 42 H 6.403044 3.226026 2.152159 12.889670 4.002479 43 H 3.357720 7.319619 8.675941 7.741086 5.824841 44 H 7.100267 2.102367 2.149252 11.905196 4.950400 45 H 4.105067 8.272071 9.904697 5.631901 7.116561 46 H 2.446784 5.796877 7.957641 5.651584 4.833249 47 H 5.842280 9.678034 11.460641 3.491130 8.905641 48 H 4.842189 7.688877 9.846672 3.492781 7.233070 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067790 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818039 4.486174 17 C 3.568261 3.636860 1.396242 3.626175 4.914315 18 C 3.671853 4.444994 5.903708 4.274694 2.218507 19 C 4.435865 4.400179 2.450247 4.836793 5.823827 20 C 4.742190 4.801621 2.440974 4.680276 6.167009 21 C 4.894824 2.531137 3.606642 6.109611 5.429635 22 C 3.911152 4.572704 6.187377 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176063 6.524921 24 C 4.937105 5.568926 7.040525 5.325683 3.581817 25 C 5.633712 3.474503 4.212382 6.559423 6.142382 26 C 6.166601 6.699168 8.332883 6.603227 4.727325 27 C 5.217129 5.830177 7.057430 5.365869 4.119317 28 C 7.357796 7.829689 9.436964 7.676767 5.974429 29 C 6.579119 7.097665 8.327154 6.637411 5.504344 30 C 7.539898 8.008564 9.439471 7.696281 6.304056 31 C 8.914087 9.331456 10.738668 9.001612 7.714350 32 H 1.094437 2.813847 2.631897 2.150313 2.107715 33 H 2.798853 1.093089 3.463272 4.147570 2.578108 34 H 2.761834 1.089980 2.830704 4.230452 3.120612 35 H 2.164542 4.181931 3.539028 1.090978 2.742199 36 H 2.170719 4.235408 2.693891 1.093006 3.440645 37 H 2.163160 4.699220 4.009216 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779491 3.745088 39 H 3.758318 3.870535 2.129939 3.639793 4.941120 40 H 5.146287 5.084519 3.426270 5.612965 6.464295 41 H 5.626457 5.709689 3.426319 5.387835 7.025085 42 H 5.084482 2.870895 3.915530 6.385461 5.613514 43 H 4.945540 5.449203 7.188814 5.796477 3.496614 44 H 6.481074 4.457462 5.009885 7.274361 6.979282 45 H 6.353308 6.867885 8.598612 6.913295 4.857711 46 H 4.563713 5.238338 6.214062 4.601240 3.711202 47 H 8.297503 8.728347 10.419857 8.653549 6.871319 48 H 7.042618 7.535576 8.578705 6.964305 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638465 6.812394 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147092 2.424535 0.000000 21 C 3.738757 4.286963 6.822397 4.495995 4.968144 22 C 6.654569 7.289049 1.372883 8.007198 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913194 7.792709 1.469597 9.263349 9.160902 25 C 4.872962 4.317711 7.249488 5.538847 5.043198 26 C 9.123308 9.148830 2.509596 10.488305 10.514157 27 C 8.115595 7.575786 2.480454 9.415105 8.945820 28 C 10.319265 10.143262 3.778282 11.676402 11.521166 29 C 9.436332 8.743959 3.759877 10.718590 10.103318 30 C 10.464988 9.967248 4.270427 11.786440 11.340178 31 C 11.810368 11.184774 5.698906 13.117174 12.547706 32 H 2.737015 3.852673 4.305994 3.966693 4.819045 33 H 4.135343 4.487780 3.623227 5.466240 5.743389 34 H 2.891723 4.125678 4.780406 4.168582 5.119715 35 H 4.551922 3.838211 4.086936 5.570418 4.988457 36 H 3.353737 2.998931 5.341283 4.134710 3.840105 37 H 4.532374 4.627627 4.294385 5.493418 5.571661 38 H 4.015976 2.897299 4.925026 5.070324 4.216759 39 H 3.351529 1.084177 6.603568 3.866747 2.148513 40 H 2.152476 3.866009 8.649054 1.083426 3.410674 41 H 3.841999 2.165488 8.915732 3.400197 1.084112 42 H 3.668791 4.780924 7.095504 4.354105 5.341671 43 H 7.573033 8.328270 2.219346 8.915067 9.581338 44 H 5.759224 4.866042 7.954526 6.319972 5.496431 45 H 9.244692 9.539169 2.743427 10.612924 10.879286 46 H 7.354758 6.617997 2.667358 8.608584 7.975681 47 H 11.249581 11.172446 4.654133 12.615856 12.549391 48 H 9.777721 8.828054 4.627650 11.004643 10.153449 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037194 8.844633 0.000000 24 C 7.818890 2.537353 9.797080 0.000000 25 C 2.088739 7.657310 5.589387 7.946458 0.000000 26 C 8.862989 3.025483 11.097322 1.402697 9.064266 27 C 7.984674 3.773953 9.757040 1.402233 7.758633 28 C 9.902666 4.408293 12.201458 2.424119 9.891061 29 C 9.122038 4.955585 10.990911 2.424829 8.704940 30 C 10.024510 5.215433 12.158396 2.801035 9.731459 31 C 11.252013 6.620270 13.428513 4.229534 10.809442 32 H 4.930822 4.211481 4.838608 5.685552 6.023369 33 H 3.202864 3.816509 6.126076 4.650526 3.870170 34 H 2.644789 4.594474 5.109626 6.045826 4.134127 35 H 6.391990 4.863346 5.725931 4.887789 6.513148 36 H 6.129249 5.779495 4.314438 6.389362 6.559636 37 H 6.991318 4.636315 5.930451 5.351446 7.578925 38 H 3.677035 5.657194 5.118489 5.617437 3.140621 39 H 4.676559 7.271156 3.372597 7.414515 4.264837 40 H 5.005810 8.508713 2.162030 9.979221 6.286146 41 H 5.754874 9.427747 2.144408 9.833099 5.510596 42 H 1.081211 6.934992 5.133601 8.207334 3.148502 43 H 7.603479 1.080668 9.816033 2.946977 8.462056 44 H 3.134424 8.477094 6.176308 8.510975 1.081432 45 H 9.013516 2.728765 11.340502 2.164408 9.441471 46 H 7.379969 4.038000 8.852401 2.146097 7.047768 47 H 10.755540 5.068601 13.191478 3.407417 10.804190 48 H 9.450280 5.897565 11.144745 3.408387 8.807445 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137922 8.072444 7.516552 8.388426 33 H 5.725550 4.966972 6.829017 6.204673 7.040124 34 H 7.068922 6.511078 8.290298 7.818753 8.626471 35 H 6.226404 4.672840 7.165437 5.859231 7.012551 36 H 7.684391 6.353359 8.742030 7.592886 8.706705 37 H 6.512732 5.538067 7.608089 6.788552 7.732865 38 H 6.938091 5.278494 7.794428 6.355098 7.544671 39 H 8.800232 7.018356 9.686723 8.094059 9.376964 40 H 11.145387 10.239271 12.382396 11.570179 12.582162 41 H 11.211812 9.487207 12.145806 10.566703 11.856787 42 H 9.183132 8.533690 10.303135 9.726946 10.555377 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627936 8.173439 10.343210 8.998719 10.058166 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357903 3.258342 0.000000 34 H 9.988503 2.601621 1.779663 0.000000 35 H 8.253811 3.058795 4.256969 4.739253 0.000000 36 H 9.985145 2.498108 4.714015 4.523971 1.776346 37 H 9.041025 2.475313 4.855036 4.871367 1.774353 38 H 8.712694 4.031751 2.592358 3.460473 3.481581 39 H 10.525756 4.311679 4.524648 4.584618 3.532022 40 H 13.939635 4.492692 6.144238 4.648626 6.441866 41 H 13.001240 5.798419 6.596812 6.120344 5.549353 42 H 11.829108 4.890916 3.587058 2.544328 6.824864 43 H 6.630527 5.144578 4.654973 5.374499 5.920463 44 H 11.039500 6.955052 4.764170 5.186305 7.108648 45 H 4.580028 6.837084 5.912268 7.075735 6.696491 46 H 4.596277 5.570200 4.496185 6.015828 3.807076 47 H 2.674027 8.950323 7.709085 9.123532 8.187696 48 H 2.674469 8.045961 6.706649 8.351582 6.071882 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980848 4.814776 0.000000 39 H 3.154012 4.697137 2.411793 0.000000 40 H 4.939447 6.139847 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393120 7.164716 4.507246 5.345635 4.643431 43 H 6.815852 5.598361 6.650631 8.331589 9.348630 44 H 7.243034 8.325245 3.664403 4.647505 7.102013 45 H 7.999365 6.732984 7.454323 9.302724 11.181038 46 H 5.516864 4.917040 4.383056 6.004420 9.485076 47 H 9.730279 8.526067 8.819292 10.742558 13.283901 48 H 7.835147 7.195761 6.452869 8.072258 11.914028 41 42 43 44 45 41 H 0.000000 42 H 6.217966 0.000000 43 H 10.472932 7.598097 0.000000 44 H 5.773458 4.165658 9.284020 0.000000 45 H 11.648918 9.211090 2.254684 10.087625 0.000000 46 H 8.470156 7.992460 4.791072 7.437582 4.296215 47 H 13.195934 11.108721 4.702319 11.263314 2.453247 48 H 10.512132 10.144052 6.341845 8.983112 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498410549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3122 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3146 590. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002962 -0.000002071 2 9 0.000000403 -0.000002121 -0.000000388 3 9 -0.000000350 0.000001383 0.000000429 4 8 -0.000000287 0.000001377 0.000000593 5 7 0.000000062 -0.000000900 0.000002915 6 7 0.000000074 -0.000000253 -0.000001425 7 7 -0.000000190 0.000000330 0.000003679 8 7 0.000000014 -0.000000927 0.000005159 9 7 -0.000000404 0.000002169 -0.000000800 10 6 -0.000000070 0.000000082 0.000000280 11 6 0.000000124 -0.000000357 -0.000001475 12 6 0.000000218 -0.000001215 0.000001352 13 6 -0.000000156 0.000000399 0.000000183 14 6 -0.000000128 0.000001020 -0.000002601 15 6 0.000000176 -0.000000975 -0.000001561 16 6 0.000000243 -0.000000664 -0.000000028 17 6 -0.000000323 0.000001880 0.000000723 18 6 0.000000309 -0.000001164 -0.000001611 19 6 0.000000076 -0.000000407 0.000000097 20 6 -0.000000427 0.000002249 0.000000628 21 6 0.000000320 -0.000001758 0.000003804 22 6 0.000000598 -0.000002615 -0.000001920 23 6 -0.000000219 0.000001085 0.000000374 24 6 0.000000161 -0.000000462 -0.000001444 25 6 -0.000000179 0.000000278 0.000004975 26 6 0.000000272 -0.000001296 -0.000001755 27 6 -0.000000201 0.000001061 -0.000000946 28 6 0.000000150 -0.000000651 -0.000001500 29 6 -0.000000387 0.000001760 -0.000000844 30 6 -0.000000131 0.000000917 -0.000001116 31 6 -0.000000253 0.000001618 -0.000000938 32 1 0.000000328 -0.000001249 -0.000001856 33 1 0.000000213 -0.000001379 0.000001363 34 1 0.000000448 -0.000002289 0.000000949 35 1 -0.000000320 0.000001902 -0.000002272 36 1 -0.000000212 0.000001477 -0.000002552 37 1 -0.000000026 0.000000656 -0.000003793 38 1 -0.000000330 0.000001437 0.000001749 39 1 -0.000000595 0.000002764 0.000000822 40 1 0.000000247 -0.000001296 -0.000000190 41 1 -0.000000712 0.000003373 0.000000935 42 1 0.000000439 -0.000002760 0.000003510 43 1 0.000000777 -0.000003596 -0.000002131 44 1 -0.000000398 0.000001164 0.000005848 45 1 0.000000560 -0.000002477 -0.000002112 46 1 -0.000000309 0.000001724 -0.000000774 47 1 0.000000317 -0.000001278 -0.000001799 48 1 -0.000000567 0.000002947 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -9.55D-12 DEPred=-9.30D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.10684468D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13422 0.00000 0.00000 -0.00000 -0.00000 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 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0.00000 0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.398637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749608 -1.702337 2.570476 2 9 0 -3.564998 -1.114161 1.737632 3 9 0 -6.999097 -1.095568 -1.435141 4 8 0 -0.862143 0.280398 -1.255501 5 7 0 -2.126944 2.034447 0.725063 6 7 0 1.548478 -1.023542 0.234889 7 7 0 -1.823586 2.734429 -0.388056 8 7 0 -3.505496 3.733561 0.729300 9 7 0 8.645246 0.941894 -1.674421 10 6 0 -1.552604 -0.212122 -0.136555 11 6 0 -0.885706 -1.564381 0.263650 12 6 0 -1.427508 0.802201 1.023165 13 6 0 -3.028601 -0.454415 -0.474303 14 6 0 -0.803194 -2.516057 -0.930975 15 6 0 0.477800 -1.384748 0.873817 16 6 0 -3.962325 -0.889768 0.466354 17 6 0 -3.505767 -0.248708 -1.770253 18 6 0 2.649115 -0.969162 1.059429 19 6 0 -5.297605 -1.112379 0.175630 20 6 0 -4.837412 -0.458863 -2.113368 21 6 0 -3.131507 2.640549 1.374619 22 6 0 2.401411 -1.305538 2.367213 23 6 0 -5.712468 -0.887618 -1.128192 24 6 0 3.944251 -0.567406 0.492923 25 6 0 -2.680130 3.741448 -0.342096 26 6 0 5.121821 -0.587566 1.254816 27 6 0 4.012579 -0.150982 -0.844305 28 6 0 6.331147 -0.200239 0.703322 29 6 0 5.217084 0.237992 -1.407347 30 6 0 6.385643 0.216280 -0.634569 31 6 0 7.631331 0.616230 -1.208077 32 1 0 -1.529127 -2.009806 1.028764 33 1 0 -0.369365 1.031725 1.173154 34 1 0 -1.842807 0.403449 1.948680 35 1 0 -0.146164 -2.103363 -1.697935 36 1 0 -1.793762 -2.677194 -1.363956 37 1 0 -0.405028 -3.482880 -0.612463 38 1 0 -1.058663 1.234914 -1.317611 39 1 0 -2.798054 0.078624 -2.523536 40 1 0 -5.985818 -1.448913 0.941736 41 1 0 -5.195621 -0.296174 -3.123575 42 1 0 -3.545599 2.261316 2.298592 43 1 0 3.084234 -1.338167 3.204190 44 1 0 -2.700286 4.504336 -1.108315 45 1 0 5.100834 -0.914138 2.289239 46 1 0 3.102700 -0.136354 -1.433660 47 1 0 7.236280 -0.220417 1.300782 48 1 0 5.259422 0.559985 -2.442449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743888 4.675455 0.000000 4 O 4.600769 4.267208 6.291880 0.000000 5 N 5.063956 3.606526 6.180725 2.932412 0.000000 6 N 2.560063 5.330486 8.709491 3.119714 4.806276 7 N 5.921075 4.728923 6.523127 2.774725 1.349457 8 N 7.144566 4.951836 6.341178 4.780280 2.188015 9 N 9.346240 12.843657 15.778276 9.539577 11.090143 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661518 2.958339 6.378668 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223975 1.350692 3.588875 3.734327 3.462165 17 C 6.250055 3.613555 3.610100 2.744753 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651920 19 C 6.530859 2.332763 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945904 3.797044 6.067255 4.199744 1.341055 22 C 1.710911 6.002585 10.142561 5.127381 5.861583 23 C 7.490149 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124444 5.184321 6.609306 25 C 7.062646 5.355857 6.576089 4.014754 2.087749 26 C 4.699992 8.716148 12.426206 6.546975 7.726589 27 C 4.971359 8.063112 11.067897 4.911017 6.703190 28 C 6.074219 9.991933 13.530338 7.470704 8.748348 29 C 6.288585 9.425719 12.288785 6.081272 7.855519 30 C 6.761531 10.315652 13.472681 7.274619 8.810134 31 C 8.186045 11.705949 14.731980 8.500243 10.048497 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267981 3.890441 7.435181 2.589534 2.072515 34 H 3.397290 2.305130 6.347018 3.353151 2.058671 35 H 4.379791 4.946723 6.931624 2.527982 5.188052 36 H 4.785273 3.898744 5.440783 3.102746 5.164744 37 H 3.825522 4.595562 7.061006 3.845090 5.932526 38 H 5.197548 4.597214 6.382298 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323010 3.850848 40 H 6.934189 2.570191 2.607898 5.836986 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446154 42 H 5.850920 3.421827 6.093938 4.874069 2.130738 43 H 2.446363 6.812728 11.102064 6.171101 6.684083 44 H 7.997378 6.357252 7.067214 4.608913 3.128953 45 H 4.430973 8.685674 12.661448 7.039119 7.961254 46 H 4.901270 7.447912 10.147236 3.990665 6.059838 47 H 6.773856 10.846991 14.522297 8.507047 9.648099 48 H 7.112380 9.906879 12.410755 6.241841 8.171021 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958241 2.252903 0.000000 9 N 7.607399 10.698801 12.696921 0.000000 10 C 3.226931 2.969654 4.486859 10.377520 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579275 2.425268 3.605171 10.428656 1.545785 13 C 4.666530 3.410018 4.383518 11.818149 1.533410 14 C 3.019470 5.376203 7.008329 10.088764 2.549673 15 C 1.298095 4.884292 6.487265 8.866451 2.553124 16 C 5.517284 4.294068 4.653279 12.918543 2.574774 17 C 5.492391 3.693144 4.701727 12.209580 2.546597 18 C 1.376308 5.984718 7.752665 6.861462 4.433726 19 C 6.846915 5.213874 5.196281 14.214282 3.864318 20 C 6.827354 4.717729 5.237479 13.562332 3.841697 21 C 6.052008 2.196928 1.323246 12.283077 3.593649 22 C 2.313833 6.462464 7.935164 7.769893 4.806105 23 C 7.389032 5.365671 5.447596 14.484109 4.329446 24 C 2.452421 6.704191 8.605400 5.392098 5.544175 25 C 6.396809 1.322826 1.352472 11.742092 4.116343 26 C 3.741538 7.872316 9.663276 4.830548 6.828237 27 C 2.828041 6.526452 8.607401 4.831674 5.610339 28 C 4.875570 8.735161 10.594102 3.509015 7.928370 29 C 4.212729 7.539376 9.636787 3.509857 6.902622 30 C 5.068657 8.590302 10.586124 2.591064 7.965382 31 C 6.463134 9.723921 11.726043 1.162565 9.283263 32 H 3.327853 4.960025 6.081281 10.933325 2.142472 33 H 2.963543 2.729713 4.163201 9.454098 2.159293 34 H 4.058842 3.300632 3.916767 11.109277 2.193480 35 H 2.788124 5.285240 7.158650 9.303925 2.827150 36 H 4.057270 5.498994 6.957696 11.052922 2.764282 37 H 3.253081 6.381034 7.968077 10.129849 3.498754 38 H 3.782600 1.922947 4.052169 9.714886 1.932041 39 H 5.264600 3.544455 4.943681 11.507187 2.708017 40 H 7.579326 6.049205 5.749362 15.054178 4.727130 41 H 7.569096 5.295115 5.825799 13.971487 4.711786 42 H 6.403029 3.226026 2.152159 12.889624 4.002483 43 H 3.357720 7.319629 8.675946 7.741084 5.824845 44 H 7.100255 2.102367 2.149253 11.905148 4.950400 45 H 4.105065 8.272094 9.904717 5.631901 7.116568 46 H 2.446786 5.796807 7.957568 5.651584 4.833226 47 H 5.842279 9.678039 11.460640 3.491130 8.905643 48 H 4.842191 7.688806 9.846592 3.492781 7.233049 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914315 18 C 3.671853 4.444986 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450246 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606647 6.109614 5.429632 22 C 3.911152 4.572708 6.187378 4.755301 2.436552 23 C 5.068813 5.083769 2.796136 5.176067 6.524920 24 C 4.937105 5.568911 7.040522 5.325688 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142381 26 C 6.166600 6.699167 8.332884 6.603224 4.727324 27 C 5.217131 5.830141 7.057420 5.365888 4.119318 28 C 7.357795 7.829682 9.436963 7.676767 5.974429 29 C 6.579121 7.097629 8.327144 6.637429 5.504345 30 C 7.539898 8.008540 9.439465 7.696291 6.304057 31 C 8.914088 9.331430 10.738661 9.001623 7.714350 32 H 1.094437 2.813848 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758317 3.870535 2.129938 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084485 2.870895 3.915536 6.385466 5.613511 43 H 4.945540 5.449208 7.188816 5.796474 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979282 45 H 6.353305 6.867898 8.598617 6.913282 4.857709 46 H 4.563716 5.238288 6.214047 4.601270 3.711204 47 H 8.297501 8.728347 10.419858 8.653545 6.871318 48 H 7.042621 7.535529 8.578691 6.964331 6.135432 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738762 4.286969 6.822385 4.496001 4.968151 22 C 6.654567 7.289051 1.372883 8.007196 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913189 7.792708 1.469597 9.263345 9.160902 25 C 4.872964 4.317715 7.249481 5.538849 5.043202 26 C 9.123306 9.148833 2.509596 10.488303 10.514160 27 C 8.115585 7.575781 2.480454 9.415098 8.945817 28 C 10.319262 10.143264 3.778282 11.676400 11.521169 29 C 9.436321 8.743953 3.759877 10.718582 10.103315 30 C 10.464981 9.967246 4.270427 11.786434 11.340178 31 C 11.810360 11.184771 5.698906 13.117168 12.547706 32 H 2.737014 3.852671 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623217 5.466240 5.743389 34 H 2.891722 4.125677 4.780396 4.168581 5.119715 35 H 4.551928 3.838217 4.086937 5.570425 4.988464 36 H 3.353743 2.998930 5.341285 4.134717 3.840106 37 H 4.532377 4.627626 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152477 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668799 4.780932 7.095491 4.354114 5.341680 43 H 7.573031 8.328273 2.219346 8.915065 9.581340 44 H 5.759225 4.866045 7.954519 6.319973 5.496434 45 H 9.244694 9.539175 2.743427 10.612925 10.879290 46 H 7.354744 6.617987 2.667358 8.608574 7.975675 47 H 11.249580 11.172450 4.654133 12.615856 12.549395 48 H 9.777707 8.828045 4.627650 11.004634 10.153443 21 22 23 24 25 21 C 0.000000 22 C 6.868044 0.000000 23 C 5.037200 8.844633 0.000000 24 C 7.818868 2.537353 9.797079 0.000000 25 C 2.088739 7.657316 5.589390 7.946440 0.000000 26 C 8.862985 3.025483 11.097323 1.402697 9.064267 27 C 7.984624 3.773952 9.757036 1.402233 7.758581 28 C 9.902653 4.408293 12.201458 2.424119 9.891052 29 C 9.121984 4.955584 10.990907 2.424829 8.704882 30 C 10.024473 5.215432 12.158394 2.801035 9.731423 31 C 11.251971 6.620269 13.428510 4.229534 10.809400 32 H 4.930825 4.211480 4.838606 5.685552 6.023371 33 H 3.202863 3.816514 6.126076 4.650507 3.870170 34 H 2.644789 4.594474 5.109626 6.045811 4.134127 35 H 6.391992 4.863342 5.725939 4.887793 6.513149 36 H 6.129254 5.779493 4.314443 6.389366 6.559636 37 H 6.991320 4.636312 5.930453 5.351457 7.578925 38 H 3.677036 5.657202 5.118488 5.617431 3.140621 39 H 4.676565 7.271160 3.372597 7.414516 4.264841 40 H 5.005815 8.508710 2.162030 9.979216 6.286148 41 H 5.754881 9.427749 2.144408 9.833101 5.510600 42 H 1.081211 6.934990 5.133610 8.207311 3.148502 43 H 7.603482 1.080668 9.816032 2.946977 8.462064 44 H 3.134424 8.477101 6.176310 8.510957 1.081432 45 H 9.013532 2.728765 11.340504 2.164407 9.441494 46 H 7.379902 4.037999 8.852394 2.146097 7.047694 47 H 10.755537 5.068601 13.191479 3.407417 10.804194 48 H 9.450209 5.897564 11.144739 3.408387 8.807365 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137924 8.072443 7.516555 8.388427 33 H 5.725548 4.966928 6.829007 6.204629 7.040096 34 H 7.068919 6.511045 8.290288 7.818719 8.626448 35 H 6.226399 4.672859 7.165436 5.859251 7.012560 36 H 7.684387 6.353375 8.742030 7.592902 8.706714 37 H 6.512729 5.538099 7.608093 6.788585 7.732884 38 H 6.938097 5.278467 7.794429 6.355069 7.544657 39 H 8.800237 7.018351 9.686727 8.094055 9.376963 40 H 11.145384 10.239263 12.382393 11.570171 12.582156 41 H 11.211817 9.487207 12.145811 10.566703 11.856789 42 H 9.183125 8.533642 10.303119 9.726893 10.555339 43 H 2.918086 4.319901 4.253430 5.319737 5.296383 44 H 9.627939 8.173386 10.343202 8.998659 10.058129 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357873 3.258344 0.000000 34 H 9.988477 2.601623 1.779663 0.000000 35 H 8.253822 3.058795 4.256965 4.739252 0.000000 36 H 9.985155 2.498109 4.714013 4.523973 1.776346 37 H 9.041047 2.475312 4.855034 4.871367 1.774353 38 H 8.712678 4.031751 2.592359 3.460473 3.481579 39 H 10.525755 4.311676 4.524649 4.584618 3.532026 40 H 13.939629 4.492691 6.144238 4.648626 6.441873 41 H 13.001242 5.798416 6.596813 6.120344 5.549360 42 H 11.829066 4.890921 3.587056 2.544329 6.824868 43 H 6.630525 5.144577 4.654980 5.374501 5.920459 44 H 11.039457 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837080 5.912284 7.075745 6.696477 46 H 4.596277 5.570204 4.496123 6.015783 3.807110 47 H 2.674027 8.950321 7.709084 9.123530 8.187690 48 H 2.674469 8.045965 6.706592 8.351538 6.071910 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814775 0.000000 39 H 3.154007 4.697136 2.411793 0.000000 40 H 4.939456 6.139851 6.048507 4.950082 0.000000 41 H 4.509785 6.277783 4.766567 2.499770 4.298833 42 H 6.393127 7.164720 4.507247 5.345641 4.643439 43 H 6.815849 5.598356 6.650641 8.331594 9.348626 44 H 7.243032 8.325244 3.664403 4.647508 7.102014 45 H 7.999354 6.732966 7.454340 9.302731 11.181038 46 H 5.516890 4.917089 4.383011 6.004410 9.485066 47 H 9.730274 8.526064 8.819299 10.742564 13.283900 48 H 7.835170 7.195805 6.452828 8.072250 11.914018 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472935 7.598097 0.000000 44 H 5.773462 4.165658 9.284030 0.000000 45 H 11.648924 9.211102 2.254687 10.087651 0.000000 46 H 8.470153 7.992397 4.791070 7.437506 4.296215 47 H 13.195940 11.108715 4.702320 11.263320 2.453247 48 H 10.512130 10.143984 6.341842 8.983027 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1501411958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2795 2613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3047 1658. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002915 -0.000001855 2 9 0.000000469 -0.000002139 -0.000000285 3 9 -0.000000199 0.000001405 0.000000448 4 8 -0.000000252 0.000001371 0.000000615 5 7 0.000000109 -0.000001028 0.000003059 6 7 0.000000112 -0.000000239 -0.000001384 7 7 -0.000000073 0.000000468 0.000003438 8 7 0.000000206 -0.000001137 0.000005137 9 7 -0.000000465 0.000002145 -0.000000761 10 6 0.000000008 0.000000110 0.000000164 11 6 0.000000109 -0.000000398 -0.000001545 12 6 0.000000233 -0.000001343 0.000001297 13 6 0.000000040 0.000000441 0.000000443 14 6 -0.000000133 0.000001046 -0.000002570 15 6 0.000000352 -0.000000986 -0.000001717 16 6 0.000000005 -0.000000706 -0.000000025 17 6 -0.000000521 0.000001903 0.000000416 18 6 0.000000226 -0.000001142 -0.000001628 19 6 -0.000000005 -0.000000383 -0.000000115 20 6 -0.000000507 0.000002217 0.000000718 21 6 0.000000006 -0.000001461 0.000003791 22 6 0.000000553 -0.000002665 -0.000001993 23 6 -0.000000201 0.000001058 0.000000481 24 6 0.000000077 -0.000000468 -0.000001448 25 6 -0.000000350 0.000000361 0.000005082 26 6 0.000000292 -0.000001275 -0.000001732 27 6 -0.000000184 0.000001044 -0.000000958 28 6 0.000000182 -0.000000614 -0.000001560 29 6 -0.000000357 0.000001735 -0.000000845 30 6 -0.000000227 0.000000871 -0.000001050 31 6 -0.000000116 0.000001667 -0.000001022 32 1 0.000000263 -0.000001269 -0.000001824 33 1 0.000000281 -0.000001372 0.000001352 34 1 0.000000408 -0.000002324 0.000001028 35 1 -0.000000312 0.000001915 -0.000002270 36 1 -0.000000244 0.000001469 -0.000002557 37 1 -0.000000018 0.000000664 -0.000003785 38 1 -0.000000368 0.000001456 0.000001782 39 1 -0.000000551 0.000002788 0.000000808 40 1 0.000000305 -0.000001286 -0.000000200 41 1 -0.000000677 0.000003380 0.000000963 42 1 0.000000483 -0.000002796 0.000003472 43 1 0.000000758 -0.000003590 -0.000002129 44 1 -0.000000375 0.000001116 0.000005883 45 1 0.000000555 -0.000002449 -0.000002088 46 1 -0.000000314 0.000001695 -0.000000769 47 1 0.000000308 -0.000001252 -0.000001793 48 1 -0.000000556 0.000002914 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005883 RMS 0.000001598 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 0.000000047 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 5.91D-11 DEPred=-3.40D-12 R=-1.74D+01 Trust test=-1.74D+01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.17652133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20202 0.79798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 0.00000 2.05026 R45 2.61790 0.00000 -0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 -0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.556334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702327 2.570476 2 9 0 -3.564999 -1.114169 1.737628 3 9 0 -6.999094 -1.095570 -1.435151 4 8 0 -0.862143 0.280409 -1.255495 5 7 0 -2.126951 2.034447 0.725074 6 7 0 1.548480 -1.023540 0.234887 7 7 0 -1.823592 2.734434 -0.388041 8 7 0 -3.505509 3.733555 0.729314 9 7 0 8.645253 0.941871 -1.674429 10 6 0 -1.552604 -0.212117 -0.136553 11 6 0 -0.885704 -1.564377 0.263648 12 6 0 -1.427513 0.802201 1.023171 13 6 0 -3.028600 -0.454412 -0.474303 14 6 0 -0.803191 -2.516048 -0.930981 15 6 0 0.477801 -1.384743 0.873815 16 6 0 -3.962325 -0.889771 0.466350 17 6 0 -3.505766 -0.248701 -1.770254 18 6 0 2.649116 -0.969158 1.059427 19 6 0 -5.297604 -1.112384 0.175623 20 6 0 -4.837409 -0.458857 -2.113371 21 6 0 -3.131518 2.640542 1.374629 22 6 0 2.401411 -1.305530 2.367213 23 6 0 -5.712465 -0.887619 -1.128199 24 6 0 3.944253 -0.567406 0.492921 25 6 0 -2.680141 3.741450 -0.342080 26 6 0 5.121819 -0.587539 1.254822 27 6 0 4.012587 -0.151014 -0.844317 28 6 0 6.331146 -0.200219 0.703326 29 6 0 5.217094 0.237955 -1.407360 30 6 0 6.385648 0.216268 -0.634574 31 6 0 7.631337 0.616213 -1.208084 32 1 0 -1.529124 -2.009806 1.028760 33 1 0 -0.369371 1.031727 1.173163 34 1 0 -1.842812 0.403445 1.948685 35 1 0 -0.146162 -2.103350 -1.697940 36 1 0 -1.793759 -2.677187 -1.363962 37 1 0 -0.405022 -3.482872 -0.612472 38 1 0 -1.058664 1.234924 -1.317601 39 1 0 -2.798052 0.078637 -2.523534 40 1 0 -5.985817 -1.448923 0.941727 41 1 0 -5.195617 -0.296164 -3.123578 42 1 0 -3.545612 2.261303 2.298599 43 1 0 3.084233 -1.338158 3.204190 44 1 0 -2.700297 4.504341 -1.108296 45 1 0 5.100827 -0.914084 2.289254 46 1 0 3.102712 -0.136405 -1.433677 47 1 0 7.236275 -0.220375 1.300793 48 1 0 5.259437 0.559923 -2.442470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433441 0.000000 3 F 8.743888 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063948 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330489 8.709491 3.119716 4.806283 7 N 5.921066 4.728923 6.523127 2.774725 1.349457 8 N 7.144558 4.951835 6.341174 4.780279 2.188015 9 N 9.346241 12.843664 15.778277 9.539582 11.090163 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831030 3.090943 6.362329 2.389893 3.834728 12 C 3.661511 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088315 6.376611 2.815841 5.020146 15 C 1.747397 4.142900 7.830639 3.016976 4.300897 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252696 9.966286 4.387394 5.651924 19 C 6.530859 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945897 3.797042 6.067251 4.199743 1.341055 22 C 1.710911 6.002586 10.142561 5.127378 5.861580 23 C 7.490149 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631325 11.124445 5.184322 6.609315 25 C 7.062638 5.355856 6.576087 4.014754 2.087749 26 C 4.699993 8.716149 12.426205 6.546971 7.726585 27 C 4.971359 8.063121 11.067899 4.911027 6.703219 28 C 6.074219 9.991935 13.530337 7.470702 8.748348 29 C 6.288585 9.425728 12.288788 6.081282 7.855549 30 C 6.761531 10.315657 13.472682 7.274623 8.810151 31 C 8.186045 11.705955 14.731981 8.500248 10.048516 32 H 2.768402 2.334405 6.068546 3.302691 4.099463 33 H 3.267972 3.890441 7.435181 2.589533 2.072515 34 H 3.397283 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946722 6.931620 2.527982 5.188052 36 H 4.785276 3.898740 5.440781 3.102748 5.164744 37 H 3.825528 4.595561 7.061005 3.845090 5.932526 38 H 5.197541 4.597214 6.382298 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323010 3.850847 40 H 6.934190 2.570191 2.607899 5.836986 5.203043 41 H 8.351361 5.192241 2.596606 4.754068 5.446153 42 H 5.850914 3.421823 6.093933 4.874068 2.130738 43 H 2.446363 6.812729 11.102064 6.171097 6.684080 44 H 7.997370 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685671 12.661446 7.039110 7.961235 46 H 4.901271 7.447924 10.147240 3.990684 6.059883 47 H 6.773856 10.846991 14.522296 8.507042 9.648091 48 H 7.112381 9.906890 12.410759 6.241857 8.171063 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958248 2.252903 0.000000 9 N 7.607399 10.698822 12.696949 0.000000 10 C 3.226933 2.969654 4.486858 10.377526 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579282 2.425268 3.605171 10.428671 1.545785 13 C 4.666532 3.410018 4.383515 11.818154 1.533410 14 C 3.019467 5.376204 7.008327 10.088757 2.549673 15 C 1.298095 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294069 4.653276 12.918548 2.574774 17 C 5.492391 3.693144 4.701723 12.209582 2.546597 18 C 1.376308 5.984721 7.752670 6.861462 4.433727 19 C 6.846917 5.213874 5.196278 14.214286 3.864318 20 C 6.827354 4.717729 5.237475 13.562334 3.841697 21 C 6.052015 2.196928 1.323246 12.283102 3.593648 22 C 2.313833 6.462460 7.935162 7.769894 4.806103 23 C 7.389033 5.365672 5.447592 14.484111 4.329446 24 C 2.452421 6.704199 8.605411 5.392098 5.544178 25 C 6.396816 1.322826 1.352472 11.742118 4.116343 26 C 3.741539 7.872309 9.663271 4.830548 6.828235 27 C 2.828039 6.526484 8.607436 4.831675 5.610349 28 C 4.875570 8.735160 10.594104 3.509015 7.928370 29 C 4.212728 7.539409 9.636826 3.509857 6.902632 30 C 5.068657 8.590318 10.586146 2.591064 7.965387 31 C 6.463134 9.723940 11.726068 1.162565 9.283269 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963551 2.729713 4.163201 9.454115 2.159293 34 H 4.058848 3.300632 3.916767 11.109292 2.193480 35 H 2.788122 5.285240 7.158648 9.303919 2.827149 36 H 4.057268 5.498996 6.957694 11.052916 2.764282 37 H 3.253075 6.381035 7.968076 10.129836 3.498754 38 H 3.782603 1.922947 4.052168 9.714897 1.932041 39 H 5.264601 3.544455 4.943677 11.507189 2.708017 40 H 7.579328 6.049205 5.749359 15.054182 4.727129 41 H 7.569096 5.295114 5.825794 13.971487 4.711786 42 H 6.403037 3.226026 2.152159 12.889649 4.002481 43 H 3.357720 7.319624 8.675944 7.741086 5.824843 44 H 7.100262 2.102367 2.149252 11.905175 4.950400 45 H 4.105067 8.272072 9.904695 5.631901 7.116562 46 H 2.446784 5.796857 7.957620 5.651584 4.833243 47 H 5.842280 9.678029 11.460632 3.491130 8.905640 48 H 4.842189 7.688854 9.846646 3.492782 7.233063 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818041 4.486173 17 C 3.568261 3.636860 1.396242 3.626176 4.914315 18 C 3.671853 4.444989 5.903707 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742190 4.801621 2.440974 4.680278 6.167010 21 C 4.894824 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176065 6.524921 24 C 4.937105 5.568919 7.040524 5.325686 3.581817 25 C 5.633712 3.474503 4.212383 6.559423 6.142382 26 C 6.166601 6.699163 8.332883 6.603228 4.727325 27 C 5.217129 5.830165 7.057427 5.365875 4.119317 28 C 7.357796 7.829682 9.436963 7.676769 5.974429 29 C 6.579120 7.097652 8.327151 6.637417 5.504344 30 C 7.539898 8.008553 9.439469 7.696286 6.304057 31 C 8.914087 9.331444 10.738665 9.001617 7.714350 32 H 1.094437 2.813848 2.631896 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539030 1.090978 2.742198 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612968 6.464294 41 H 5.626457 5.709689 3.426319 5.387836 7.025086 42 H 5.084483 2.870895 3.915533 6.385464 5.613512 43 H 4.945540 5.449205 7.188815 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353308 6.867884 8.598613 6.913294 4.857711 46 H 4.563714 5.238323 6.214058 4.601248 3.711203 47 H 8.297503 8.728342 10.419856 8.653550 6.871319 48 H 7.042619 7.535560 8.578701 6.964313 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812395 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286965 6.822391 4.495997 4.968147 22 C 6.654568 7.289050 1.372883 8.007197 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792709 1.469597 9.263347 9.160903 25 C 4.872963 4.317713 7.249485 5.538848 5.043200 26 C 9.123306 9.148831 2.509596 10.488303 10.514158 27 C 8.115592 7.575786 2.480454 9.415103 8.945820 28 C 10.319262 10.143262 3.778282 11.676400 11.521167 29 C 9.436328 8.743958 3.759877 10.718588 10.103318 30 C 10.464985 9.967248 4.270427 11.786437 11.340179 31 C 11.810365 11.184774 5.698906 13.117172 12.547707 32 H 2.737015 3.852672 4.305993 3.966692 4.819044 33 H 4.135343 4.487780 3.623222 5.466240 5.743389 34 H 2.891723 4.125678 4.780401 4.168582 5.119715 35 H 4.551925 3.838214 4.086937 5.570422 4.988461 36 H 3.353741 2.998931 5.341284 4.134714 3.840106 37 H 4.532376 4.627627 4.294388 5.493420 5.571662 38 H 4.015976 2.897299 4.925026 5.070324 4.216759 39 H 3.351529 1.084177 6.603569 3.866747 2.148513 40 H 2.152477 3.866009 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915733 3.400197 1.084112 42 H 3.668795 4.780928 7.095497 4.354109 5.341675 43 H 7.573032 8.328271 2.219346 8.915065 9.581339 44 H 5.759225 4.866043 7.954523 6.319972 5.496432 45 H 9.244690 9.539171 2.743427 10.612923 10.879287 46 H 7.354755 6.617996 2.667358 8.608582 7.975681 47 H 11.249579 11.172446 4.654133 12.615855 12.549392 48 H 9.777716 8.828053 4.627650 11.004641 10.153449 21 22 23 24 25 21 C 0.000000 22 C 6.868043 0.000000 23 C 5.037197 8.844633 0.000000 24 C 7.818880 2.537353 9.797080 0.000000 25 C 2.088739 7.657313 5.589388 7.946449 0.000000 26 C 8.862981 3.025483 11.097322 1.402697 9.064261 27 C 7.984657 3.773953 9.757040 1.402233 7.758616 28 C 9.902655 4.408293 12.201457 2.424119 9.891052 29 C 9.122018 4.955585 10.990911 2.424829 8.704919 30 C 10.024493 5.215433 12.158395 2.801035 9.731443 31 C 11.251994 6.620270 13.428512 4.229534 10.809424 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202863 3.816511 6.126076 4.650517 3.870170 34 H 2.644789 4.594473 5.109626 6.045818 4.134127 35 H 6.391991 4.863344 5.725936 4.887791 6.513148 36 H 6.129251 5.779494 4.314441 6.389364 6.559636 37 H 6.991319 4.636314 5.930452 5.351451 7.578925 38 H 3.677035 5.657198 5.118489 5.617435 3.140621 39 H 4.676562 7.271158 3.372597 7.414516 4.264839 40 H 5.005812 8.508711 2.162030 9.979218 6.286146 41 H 5.754877 9.427748 2.144408 9.833101 5.510597 42 H 1.081211 6.934990 5.133605 8.207323 3.148502 43 H 7.603481 1.080668 9.816032 2.946977 8.462060 44 H 3.134424 8.477097 6.176308 8.510967 1.081432 45 H 9.013513 2.728765 11.340502 2.164408 9.441471 46 H 7.379949 4.038000 8.852400 2.146097 7.047747 47 H 10.755530 5.068601 13.191477 3.407417 10.804184 48 H 9.450256 5.897565 11.144744 3.408387 8.807420 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137922 8.072444 7.516553 8.388427 33 H 5.725544 4.966956 6.829008 6.204656 7.040111 34 H 7.068916 6.511066 8.290290 7.818740 8.626460 35 H 6.226405 4.672846 7.165438 5.859238 7.012555 36 H 7.684391 6.353364 8.742032 7.592891 8.706709 37 H 6.512735 5.538078 7.608094 6.788563 7.732873 38 H 6.938092 5.278486 7.794426 6.355089 7.544665 39 H 8.800234 7.018356 9.686725 8.094059 9.376965 40 H 11.145385 10.239268 12.382394 11.570177 12.582160 41 H 11.211814 9.487209 12.145808 10.566705 11.856789 42 H 9.183123 8.533673 10.303122 9.726926 10.555359 43 H 2.918085 4.319903 4.253430 5.319739 5.296385 44 H 9.627932 8.173422 10.343201 8.998698 10.058150 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357889 3.258343 0.000000 34 H 9.988491 2.601622 1.779663 0.000000 35 H 8.253816 3.058795 4.256967 4.739253 0.000000 36 H 9.985149 2.498109 4.714014 4.523972 1.776346 37 H 9.041035 2.475312 4.855035 4.871367 1.774353 38 H 8.712687 4.031751 2.592358 3.460473 3.481580 39 H 10.525757 4.311677 4.524648 4.584619 3.532024 40 H 13.939633 4.492692 6.144238 4.648626 6.441870 41 H 13.001242 5.798418 6.596812 6.120344 5.549357 42 H 11.829089 4.890919 3.587057 2.544329 6.824865 43 H 6.630526 5.144577 4.654977 5.374500 5.920461 44 H 11.039482 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837083 5.912267 7.075733 6.696489 46 H 4.596277 5.570201 4.496166 6.015814 3.807085 47 H 2.674027 8.950323 7.709078 9.123526 8.187696 48 H 2.674469 8.045962 6.706629 8.351566 6.071890 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154010 4.697136 2.411793 0.000000 40 H 4.939452 6.139850 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393124 7.164718 4.507246 5.345638 4.643434 43 H 6.815851 5.598358 6.650636 8.331591 9.348627 44 H 7.243033 8.325244 3.664403 4.647506 7.102013 45 H 7.999364 6.732983 7.454326 9.302726 11.181036 46 H 5.516871 4.917054 4.383044 6.004419 9.485073 47 H 9.730280 8.526071 8.819292 10.742560 13.283899 48 H 7.835154 7.195775 6.452857 8.072257 11.914025 41 42 43 44 45 41 H 0.000000 42 H 6.217970 0.000000 43 H 10.472933 7.598097 0.000000 44 H 5.773460 4.165658 9.284025 0.000000 45 H 11.648920 9.211085 2.254684 10.087626 0.000000 46 H 8.470157 7.992441 4.791072 7.437561 4.296215 47 H 13.195937 11.108710 4.702319 11.263308 2.453247 48 H 10.512134 10.144029 6.341845 8.983085 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499557083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2541 2086. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002944 -0.000002002 2 9 0.000000433 -0.000002125 -0.000000361 3 9 -0.000000296 0.000001389 0.000000437 4 8 -0.000000283 0.000001395 0.000000610 5 7 0.000000109 -0.000000902 0.000002881 6 7 0.000000075 -0.000000235 -0.000001403 7 7 -0.000000200 0.000000353 0.000003654 8 7 0.000000035 -0.000000942 0.000005166 9 7 -0.000000429 0.000002167 -0.000000781 10 6 -0.000000043 0.000000088 0.000000227 11 6 0.000000126 -0.000000361 -0.000001488 12 6 0.000000204 -0.000001235 0.000001332 13 6 -0.000000092 0.000000418 0.000000268 14 6 -0.000000130 0.000001021 -0.000002590 15 6 0.000000258 -0.000001010 -0.000001614 16 6 0.000000156 -0.000000679 -0.000000018 17 6 -0.000000397 0.000001882 0.000000611 18 6 0.000000290 -0.000001156 -0.000001617 19 6 0.000000055 -0.000000397 0.000000023 20 6 -0.000000455 0.000002237 0.000000672 21 6 0.000000243 -0.000001722 0.000003836 22 6 0.000000583 -0.000002642 -0.000001949 23 6 -0.000000212 0.000001082 0.000000396 24 6 0.000000131 -0.000000460 -0.000001445 25 6 -0.000000171 0.000000259 0.000004973 26 6 0.000000284 -0.000001294 -0.000001749 27 6 -0.000000191 0.000001061 -0.000000959 28 6 0.000000161 -0.000000642 -0.000001526 29 6 -0.000000369 0.000001755 -0.000000837 30 6 -0.000000181 0.000000899 -0.000001090 31 6 -0.000000206 0.000001628 -0.000000972 32 1 0.000000301 -0.000001252 -0.000001849 33 1 0.000000234 -0.000001379 0.000001362 34 1 0.000000433 -0.000002311 0.000000984 35 1 -0.000000317 0.000001909 -0.000002269 36 1 -0.000000223 0.000001476 -0.000002551 37 1 -0.000000024 0.000000661 -0.000003788 38 1 -0.000000338 0.000001438 0.000001754 39 1 -0.000000578 0.000002766 0.000000824 40 1 0.000000265 -0.000001292 -0.000000191 41 1 -0.000000700 0.000003374 0.000000945 42 1 0.000000448 -0.000002763 0.000003499 43 1 0.000000773 -0.000003590 -0.000002129 44 1 -0.000000399 0.000001158 0.000005861 45 1 0.000000559 -0.000002477 -0.000002107 46 1 -0.000000313 0.000001721 -0.000000766 47 1 0.000000316 -0.000001277 -0.000001799 48 1 -0.000000565 0.000002947 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005861 RMS 0.000001598 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 0.000000010 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= -6.55D-11 DEPred=-1.56D-11 R= 4.21D+00 Trust test= 4.21D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.89476113D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.574951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702343 2.570474 2 9 0 -3.564997 -1.114159 1.737633 3 9 0 -6.999099 -1.095564 -1.435137 4 8 0 -0.862144 0.280396 -1.255503 5 7 0 -2.126940 2.034447 0.725062 6 7 0 1.548477 -1.023543 0.234888 7 7 0 -1.823584 2.734428 -0.388058 8 7 0 -3.505490 3.733562 0.729301 9 7 0 8.645244 0.941901 -1.674418 10 6 0 -1.552604 -0.212123 -0.136557 11 6 0 -0.885706 -1.564383 0.263648 12 6 0 -1.427506 0.802200 1.023163 13 6 0 -3.028601 -0.454415 -0.474303 14 6 0 -0.803195 -2.516058 -0.930977 15 6 0 0.477799 -1.384751 0.873815 16 6 0 -3.962325 -0.889766 0.466355 17 6 0 -3.505769 -0.248709 -1.770253 18 6 0 2.649114 -0.969164 1.059428 19 6 0 -5.297605 -1.112376 0.175632 20 6 0 -4.837414 -0.458863 -2.113366 21 6 0 -3.131501 2.640550 1.374619 22 6 0 2.401410 -1.305544 2.367212 23 6 0 -5.712469 -0.887616 -1.128189 24 6 0 3.944250 -0.567406 0.492923 25 6 0 -2.680127 3.741448 -0.342097 26 6 0 5.121819 -0.587561 1.254818 27 6 0 4.012579 -0.150986 -0.844306 28 6 0 6.331144 -0.200232 0.703325 29 6 0 5.217084 0.237990 -1.407347 30 6 0 6.385642 0.216283 -0.634567 31 6 0 7.631329 0.616236 -1.208074 32 1 0 -1.529128 -2.009808 1.028762 33 1 0 -0.369363 1.031722 1.173151 34 1 0 -1.842804 0.403449 1.948679 35 1 0 -0.146165 -2.103365 -1.697938 36 1 0 -1.793764 -2.677195 -1.363959 37 1 0 -0.405031 -3.482882 -0.612465 38 1 0 -1.058663 1.234912 -1.317613 39 1 0 -2.798056 0.078623 -2.523536 40 1 0 -5.985818 -1.448909 0.941740 41 1 0 -5.195624 -0.296174 -3.123573 42 1 0 -3.545593 2.261318 2.298593 43 1 0 3.084233 -1.338174 3.204189 44 1 0 -2.700283 4.504335 -1.108317 45 1 0 5.100831 -0.914129 2.289242 46 1 0 3.102701 -0.136362 -1.433662 47 1 0 7.236276 -0.220405 1.300787 48 1 0 5.259423 0.559980 -2.442450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433440 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600771 4.267208 6.291880 0.000000 5 N 5.063958 3.606525 6.180725 2.932412 0.000000 6 N 2.560063 5.330485 8.709491 3.119714 4.806274 7 N 5.921077 4.728922 6.523126 2.774725 1.349457 8 N 7.144567 4.951836 6.341180 4.780281 2.188015 9 N 9.346241 12.843654 15.778276 9.539576 11.090136 10 C 3.853433 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661520 2.958339 6.378668 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088319 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830638 3.016978 4.300896 16 C 5.223974 1.350692 3.588875 3.734327 3.462165 17 C 6.250055 3.613555 3.610100 2.744754 3.652474 18 C 2.535535 6.252692 9.966285 4.387395 5.651918 19 C 6.530858 2.332763 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353352 4.133425 4.649724 21 C 5.945906 3.797043 6.067256 4.199745 1.341055 22 C 1.710911 6.002583 10.142560 5.127383 5.861583 23 C 7.490148 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631319 11.124444 5.184321 6.609302 25 C 7.062649 5.355856 6.576089 4.014754 2.087749 26 C 4.699992 8.716145 12.426206 6.546975 7.726583 27 C 4.971359 8.063111 11.067898 4.911017 6.703188 28 C 6.074219 9.991930 13.530337 7.470703 8.748340 29 C 6.288585 9.425718 12.288786 6.081272 7.855515 30 C 6.761531 10.315649 13.472682 7.274618 8.810129 31 C 8.186045 11.705946 14.731981 8.500242 10.048491 32 H 2.768401 2.334405 6.068544 3.302691 4.099464 33 H 3.267984 3.890440 7.435181 2.589534 2.072515 34 H 3.397291 2.305129 6.347018 3.353151 2.058671 35 H 4.379790 4.946725 6.931626 2.527982 5.188052 36 H 4.785272 3.898746 5.440785 3.102745 5.164744 37 H 3.825521 4.595563 7.061007 3.845090 5.932526 38 H 5.197550 4.597214 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323010 3.850849 40 H 6.934188 2.570191 2.607898 5.836987 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446155 42 H 5.850921 3.421827 6.093940 4.874069 2.130738 43 H 2.446363 6.812725 11.102063 6.171103 6.684084 44 H 7.997381 6.357251 7.067213 4.608913 3.128953 45 H 4.430973 8.685670 12.661447 7.039118 7.961246 46 H 4.901270 7.447912 10.147238 3.990667 6.059839 47 H 6.773856 10.846987 14.522297 8.507046 9.648090 48 H 7.112380 9.906878 12.410756 6.241842 8.171019 6 7 8 9 10 6 N 0.000000 7 N 5.087357 0.000000 8 N 6.958238 2.252903 0.000000 9 N 7.607399 10.698796 12.696912 0.000000 10 C 3.226930 2.969654 4.486859 10.377518 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579272 2.425268 3.605171 10.428650 1.545785 13 C 4.666530 3.410017 4.383519 11.818148 1.533410 14 C 3.019471 5.376203 7.008329 10.088766 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517283 4.294067 4.653279 12.918541 2.574774 17 C 5.492391 3.693144 4.701729 12.209580 2.546597 18 C 1.376308 5.984717 7.752662 6.861462 4.433725 19 C 6.846915 5.213873 5.196282 14.214281 3.864318 20 C 6.827354 4.717728 5.237481 13.562333 3.841697 21 C 6.052005 2.196928 1.323246 12.283068 3.593649 22 C 2.313833 6.462465 7.935163 7.769893 4.806105 23 C 7.389032 5.365671 5.447597 14.484109 4.329446 24 C 2.452421 6.704188 8.605395 5.392098 5.544174 25 C 6.396807 1.322826 1.352472 11.742085 4.116343 26 C 3.741539 7.872310 9.663268 4.830549 6.828235 27 C 2.828040 6.526451 8.607399 4.831675 5.610339 28 C 4.875570 8.735155 10.594092 3.509015 7.928368 29 C 4.212728 7.539374 9.636783 3.509857 6.902621 30 C 5.068657 8.590297 10.586117 2.591064 7.965380 31 C 6.463134 9.723916 11.726035 1.162565 9.283262 32 H 3.327853 4.960025 6.081281 10.933325 2.142472 33 H 2.963539 2.729714 4.163200 9.454092 2.159293 34 H 4.058839 3.300632 3.916767 11.109272 2.193480 35 H 2.788125 5.285239 7.158650 9.303928 2.827150 36 H 4.057271 5.498993 6.957697 11.052924 2.764282 37 H 3.253083 6.381034 7.968077 10.129853 3.498754 38 H 3.782600 1.922946 4.052169 9.714884 1.932041 39 H 5.264601 3.544455 4.943683 11.507188 2.708017 40 H 7.579326 6.049203 5.749362 15.054177 4.727130 41 H 7.569097 5.295114 5.825801 13.971489 4.711786 42 H 6.403026 3.226026 2.152159 12.889615 4.002483 43 H 3.357720 7.319631 8.675946 7.741085 5.824846 44 H 7.100254 2.102367 2.149253 11.905142 4.950400 45 H 4.105066 8.272087 9.904707 5.631901 7.116566 46 H 2.446786 5.796809 7.957569 5.651584 4.833227 47 H 5.842280 9.678032 11.460628 3.491130 8.905641 48 H 4.842190 7.688806 9.846590 3.492781 7.233049 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444983 5.903706 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836799 5.823825 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606648 6.109615 5.429632 22 C 3.911152 4.572707 6.187378 4.755301 2.436552 23 C 5.068813 5.083769 2.796136 5.176068 6.524920 24 C 4.937105 5.568908 7.040521 5.325690 3.581816 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166601 6.699161 8.332883 6.603227 4.727325 27 C 5.217130 5.830139 7.057420 5.365888 4.119318 28 C 7.357796 7.829676 9.436962 7.676770 5.974429 29 C 6.579120 7.097625 8.327143 6.637430 5.504345 30 C 7.539898 8.008536 9.439464 7.696293 6.304057 31 C 8.914088 9.331425 10.738660 9.001625 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230452 3.120607 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745091 39 H 3.758317 3.870536 2.129939 3.639791 4.941122 40 H 5.146288 5.084519 3.426270 5.612972 6.464293 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084485 2.870895 3.915538 6.385467 5.613510 43 H 4.945540 5.449208 7.188816 5.796474 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979282 45 H 6.353306 6.867891 8.598615 6.913286 4.857710 46 H 4.563715 5.238288 6.214048 4.601268 3.711204 47 H 8.297502 8.728340 10.419856 8.653548 6.871319 48 H 7.042621 7.535527 8.578691 6.964331 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638461 6.812395 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738762 4.286970 6.822382 4.496001 4.968153 22 C 6.654566 7.289052 1.372883 8.007195 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913188 7.792709 1.469597 9.263344 9.160903 25 C 4.872964 4.317715 7.249479 5.538849 5.043203 26 C 9.123304 9.148833 2.509596 10.488302 10.514160 27 C 8.115585 7.575782 2.480454 9.415098 8.945818 28 C 10.319260 10.143263 3.778282 11.676398 11.521169 29 C 9.436321 8.743954 3.759877 10.718582 10.103316 30 C 10.464979 9.967246 4.270427 11.786433 11.340178 31 C 11.810359 11.184772 5.698906 13.117167 12.547707 32 H 2.737014 3.852670 4.305993 3.966691 4.819041 33 H 4.135343 4.487780 3.623214 5.466240 5.743389 34 H 2.891722 4.125678 4.780393 4.168581 5.119715 35 H 4.551930 3.838218 4.086937 5.570427 4.988465 36 H 3.353745 2.998930 5.341285 4.134719 3.840106 37 H 4.532378 4.627626 4.294392 5.493422 5.571662 38 H 4.015975 2.897299 4.925026 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668800 4.780934 7.095487 4.354116 5.341683 43 H 7.573030 8.328273 2.219346 8.915063 9.581340 44 H 5.759225 4.866045 7.954518 6.319972 5.496434 45 H 9.244691 9.539174 2.743427 10.612923 10.879290 46 H 7.354745 6.617989 2.667358 8.608575 7.975677 47 H 11.249577 11.172449 4.654133 12.615854 12.549394 48 H 9.777707 8.828047 4.627650 11.004634 10.153445 21 22 23 24 25 21 C 0.000000 22 C 6.868042 0.000000 23 C 5.037202 8.844632 0.000000 24 C 7.818863 2.537353 9.797079 0.000000 25 C 2.088739 7.657317 5.589390 7.946436 0.000000 26 C 8.862977 3.025483 11.097322 1.402697 9.064260 27 C 7.984622 3.773952 9.757036 1.402233 7.758580 28 C 9.902643 4.408293 12.201457 2.424119 9.891044 29 C 9.121980 4.955584 10.990907 2.424829 8.704879 30 C 10.024466 5.215432 12.158394 2.801035 9.731417 31 C 11.251963 6.620269 13.428511 4.229534 10.809394 32 H 4.930826 4.211480 4.838605 5.685552 6.023371 33 H 3.202862 3.816514 6.126076 4.650502 3.870171 34 H 2.644789 4.594472 5.109626 6.045806 4.134127 35 H 6.391993 4.863342 5.725941 4.887794 6.513149 36 H 6.129255 5.779493 4.314444 6.389367 6.559636 37 H 6.991321 4.636312 5.930453 5.351460 7.578925 38 H 3.677036 5.657204 5.118488 5.617431 3.140621 39 H 4.676567 7.271161 3.372597 7.414517 4.264842 40 H 5.005815 8.508708 2.162030 9.979215 6.286147 41 H 5.754883 9.427750 2.144408 9.833102 5.510601 42 H 1.081211 6.934988 5.133613 8.207305 3.148502 43 H 7.603481 1.080668 9.816031 2.946977 8.462066 44 H 3.134424 8.477102 6.176309 8.510954 1.081432 45 H 9.013522 2.728765 11.340503 2.164407 9.441486 46 H 7.379902 4.037999 8.852396 2.146097 7.047696 47 H 10.755526 5.068602 13.191478 3.407417 10.804184 48 H 9.450206 5.897565 11.144740 3.408387 8.807365 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805070 6.137924 8.072444 7.516554 8.388427 33 H 5.725541 4.966925 6.829000 6.204625 7.040090 34 H 7.068912 6.511042 8.290282 7.818715 8.626442 35 H 6.226402 4.672859 7.165438 5.859251 7.012562 36 H 7.684390 6.353375 8.742033 7.592903 8.706716 37 H 6.512734 5.538100 7.608097 6.788586 7.732887 38 H 6.938095 5.278468 7.794426 6.355069 7.544656 39 H 8.800238 7.018353 9.686728 8.094056 9.376964 40 H 11.145382 10.239263 12.382391 11.570171 12.582155 41 H 11.211817 9.487209 12.145811 10.566705 11.856790 42 H 9.183115 8.533638 10.303109 9.726888 10.555331 43 H 2.918086 4.319902 4.253430 5.319738 5.296384 44 H 9.627933 8.173386 10.343195 8.998657 10.058124 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357866 3.258344 0.000000 34 H 9.988472 2.601624 1.779663 0.000000 35 H 8.253824 3.058795 4.256964 4.739252 0.000000 36 H 9.985157 2.498109 4.714012 4.523974 1.776346 37 H 9.041051 2.475312 4.855034 4.871367 1.774353 38 H 8.712676 4.031751 2.592359 3.460473 3.481579 39 H 10.525756 4.311675 4.524649 4.584619 3.532026 40 H 13.939628 4.492691 6.144238 4.648626 6.441875 41 H 13.001244 5.798415 6.596813 6.120344 5.549361 42 H 11.829057 4.890922 3.587055 2.544329 6.824868 43 H 6.630525 5.144577 4.654981 5.374500 5.920459 44 H 11.039451 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837081 5.912277 7.075738 6.696481 46 H 4.596278 5.570203 4.496122 6.015783 3.807108 47 H 2.674027 8.950322 7.709076 9.123522 8.187693 48 H 2.674470 8.045964 6.706589 8.351535 6.071910 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980842 4.814774 0.000000 39 H 3.154006 4.697135 2.411793 0.000000 40 H 4.939459 6.139852 6.048507 4.950082 0.000000 41 H 4.509785 6.277782 4.766567 2.499769 4.298833 42 H 6.393129 7.164721 4.507247 5.345644 4.643440 43 H 6.815849 5.598355 6.650643 8.331595 9.348624 44 H 7.243032 8.325244 3.664403 4.647509 7.102013 45 H 7.999357 6.732972 7.454338 9.302732 11.181035 46 H 5.516888 4.917087 4.383013 6.004413 9.485067 47 H 9.730278 8.526069 8.819296 10.742564 13.283897 48 H 7.835170 7.195805 6.452829 8.072252 11.914018 41 42 43 44 45 41 H 0.000000 42 H 6.217978 0.000000 43 H 10.472935 7.598095 0.000000 44 H 5.773462 4.165658 9.284032 0.000000 45 H 11.648924 9.211091 2.254686 10.087643 0.000000 46 H 8.470155 7.992397 4.791070 7.437509 4.296215 47 H 13.195940 11.108702 4.702320 11.263311 2.453247 48 H 10.512133 10.143981 6.341843 8.983027 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502020989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1637 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2575 201. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002911 -0.000001941 2 9 0.000000442 -0.000002130 -0.000000339 3 9 -0.000000270 0.000001394 0.000000433 4 8 -0.000000274 0.000001387 0.000000619 5 7 0.000000121 -0.000000956 0.000002966 6 7 0.000000046 -0.000000262 -0.000001410 7 7 -0.000000141 0.000000403 0.000003591 8 7 0.000000107 -0.000001030 0.000005145 9 7 -0.000000378 0.000002172 -0.000000803 10 6 -0.000000034 0.000000097 0.000000203 11 6 0.000000122 -0.000000385 -0.000001506 12 6 0.000000218 -0.000001288 0.000001322 13 6 -0.000000043 0.000000420 0.000000361 14 6 -0.000000137 0.000001037 -0.000002578 15 6 0.000000279 -0.000000986 -0.000001677 16 6 0.000000121 -0.000000686 -0.000000038 17 6 -0.000000441 0.000001896 0.000000538 18 6 0.000000284 -0.000001133 -0.000001587 19 6 0.000000025 -0.000000394 -0.000000038 20 6 -0.000000466 0.000002234 0.000000681 21 6 0.000000140 -0.000001624 0.000003804 22 6 0.000000554 -0.000002672 -0.000001952 23 6 -0.000000208 0.000001062 0.000000451 24 6 0.000000096 -0.000000463 -0.000001459 25 6 -0.000000255 0.000000319 0.000005007 26 6 0.000000360 -0.000001271 -0.000001726 27 6 -0.000000155 0.000001072 -0.000001012 28 6 0.000000198 -0.000000561 -0.000001720 29 6 -0.000000196 0.000001744 -0.000000755 30 6 -0.000000096 0.000000913 -0.000001115 31 6 -0.000000502 0.000001543 -0.000000842 32 1 0.000000286 -0.000001258 -0.000001845 33 1 0.000000252 -0.000001374 0.000001358 34 1 0.000000426 -0.000002310 0.000000999 35 1 -0.000000314 0.000001910 -0.000002275 36 1 -0.000000229 0.000001471 -0.000002554 37 1 -0.000000019 0.000000663 -0.000003791 38 1 -0.000000347 0.000001443 0.000001760 39 1 -0.000000568 0.000002781 0.000000819 40 1 0.000000286 -0.000001293 -0.000000192 41 1 -0.000000692 0.000003380 0.000000951 42 1 0.000000461 -0.000002780 0.000003484 43 1 0.000000773 -0.000003588 -0.000002127 44 1 -0.000000389 0.000001142 0.000005873 45 1 0.000000543 -0.000002461 -0.000002083 46 1 -0.000000331 0.000001697 -0.000000769 47 1 0.000000269 -0.000001267 -0.000001794 48 1 -0.000000584 0.000002905 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005873 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000033 Search for a local minimum. Step number 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= 6.96D-11 DEPred=-1.57D-12 R=-4.42D+01 Trust test=-4.42D+01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.37888078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63852 R26 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 0.00000 0.00000 -0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 0.00000 0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A71 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A72 2.10987 -0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80787 0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 0.00000 0.00000 -0.72787 D7 1.39388 -0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 0.00000 0.00000 -0.00000 -0.00000 3.10424 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00001 -0.00001 -0.98691 D11 1.09877 -0.00000 0.00000 -0.00001 -0.00001 1.09876 D12 -3.12427 -0.00000 0.00000 -0.00001 -0.00001 -3.12428 D13 2.10793 -0.00000 0.00000 -0.00001 -0.00001 2.10792 D14 -2.08959 -0.00000 0.00000 -0.00001 -0.00001 -2.08960 D15 -0.02944 -0.00000 0.00000 -0.00001 -0.00001 -0.02945 D16 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00569 D17 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D18 -3.10441 -0.00000 0.00000 0.00000 0.00000 -3.10441 D19 0.04457 -0.00000 0.00000 0.00001 0.00001 0.04457 D20 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D21 -3.12261 -0.00000 0.00000 -0.00000 -0.00000 -3.12261 D22 0.00356 -0.00000 0.00000 0.00000 0.00000 0.00356 D23 -3.13490 -0.00000 0.00000 -0.00001 -0.00001 -3.13491 D24 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D25 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D26 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D27 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D28 -0.00821 0.00000 0.00000 -0.00000 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-3.04228 D47 1.13994 -0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 -0.00000 0.00000 -0.00000 -0.00000 -3.09302 D49 0.05329 -0.00000 0.00000 -0.00000 -0.00000 0.05329 D50 1.12966 -0.00000 0.00000 -0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 0.00000 -0.00000 -0.00000 -2.00721 D52 -0.98314 0.00000 0.00000 -0.00000 -0.00000 -0.98315 D53 2.16317 0.00000 0.00000 -0.00000 -0.00000 2.16317 D54 1.12620 -0.00000 0.00000 -0.00000 -0.00000 1.12619 D55 -0.97610 -0.00000 0.00000 -0.00001 -0.00001 -0.97610 D56 -3.06537 -0.00000 0.00000 -0.00001 -0.00001 -3.06538 D57 -1.06867 0.00000 0.00000 -0.00000 -0.00000 -1.06867 D58 3.11222 0.00000 0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 0.00000 -0.00000 -0.00000 1.02294 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06339 -0.00000 0.00000 -0.00001 -0.00001 1.06339 D62 -1.02588 -0.00000 0.00000 -0.00001 -0.00001 -1.02589 D63 1.92460 -0.00000 0.00000 -0.00003 -0.00003 1.92457 D64 -1.24466 -0.00000 0.00000 -0.00003 -0.00003 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-3.14089 D83 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D86 -3.13671 -0.00000 0.00000 -0.00001 -0.00001 -3.13673 D87 3.13966 0.00000 0.00000 0.00001 0.00001 3.13967 D88 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D89 -3.05750 -0.00000 0.00000 -0.00008 -0.00008 -3.05758 D90 0.08457 -0.00000 0.00000 -0.00008 -0.00008 0.08449 D91 0.08763 -0.00000 0.00000 -0.00009 -0.00009 0.08754 D92 -3.05349 -0.00000 0.00000 -0.00009 -0.00009 -3.05358 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 0.00000 -0.00001 -0.00001 -3.13732 D102 0.01069 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 0.00000 -0.00001 -0.00001 -3.13139 D105 3.13810 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13331 D112 -0.00523 0.00000 0.00000 0.00001 0.00001 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000456 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.620134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702298 2.570475 2 9 0 -3.565003 -1.114194 1.737615 3 9 0 -6.999084 -1.095576 -1.435179 4 8 0 -0.862143 0.280440 -1.255478 5 7 0 -2.126972 2.034444 0.725105 6 7 0 1.548486 -1.023535 0.234882 7 7 0 -1.823612 2.734449 -0.387998 8 7 0 -3.505549 3.733538 0.729355 9 7 0 8.645274 0.941804 -1.674453 10 6 0 -1.552606 -0.212105 -0.136545 11 6 0 -0.885699 -1.564366 0.263641 12 6 0 -1.427527 0.802201 1.023191 13 6 0 -3.028599 -0.454404 -0.474306 14 6 0 -0.803181 -2.516024 -0.930997 15 6 0 0.477805 -1.384730 0.873810 16 6 0 -3.962325 -0.889782 0.466338 17 6 0 -3.505760 -0.248679 -1.770255 18 6 0 2.649121 -0.969146 1.059424 19 6 0 -5.297601 -1.112400 0.175602 20 6 0 -4.837401 -0.458840 -2.113381 21 6 0 -3.131553 2.640520 1.374659 22 6 0 2.401411 -1.305506 2.367212 23 6 0 -5.712458 -0.887620 -1.128218 24 6 0 3.944260 -0.567406 0.492916 25 6 0 -2.680171 3.741456 -0.342032 26 6 0 5.121812 -0.587461 1.254841 27 6 0 4.012612 -0.151107 -0.844350 28 6 0 6.331142 -0.200157 0.703340 29 6 0 5.217123 0.237844 -1.407398 30 6 0 6.385663 0.216234 -0.634589 31 6 0 7.631355 0.616161 -1.208104 32 1 0 -1.529117 -2.009806 1.028749 33 1 0 -0.369387 1.031732 1.173190 34 1 0 -1.842826 0.403430 1.948699 35 1 0 -0.146157 -2.103313 -1.697954 36 1 0 -1.793749 -2.677166 -1.363978 37 1 0 -0.405004 -3.482847 -0.612500 38 1 0 -1.058669 1.234955 -1.317574 39 1 0 -2.798046 0.078673 -2.523528 40 1 0 -5.985815 -1.448954 0.941699 41 1 0 -5.195606 -0.296135 -3.123587 42 1 0 -3.545651 2.261264 2.298620 43 1 0 3.084232 -1.338135 3.204191 44 1 0 -2.700328 4.504356 -1.108237 45 1 0 5.100807 -0.913925 2.289298 46 1 0 3.102749 -0.136557 -1.433729 47 1 0 7.236259 -0.220252 1.300827 48 1 0 5.259479 0.559739 -2.442530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743889 4.675455 0.000000 4 O 4.600750 4.267208 6.291881 0.000000 5 N 5.063925 3.606526 6.180722 2.932412 0.000000 6 N 2.560063 5.330497 8.709492 3.119720 4.806303 7 N 5.921043 4.728925 6.523128 2.774726 1.349457 8 N 7.144536 4.951830 6.341162 4.780277 2.188015 9 N 9.346243 12.843683 15.778280 9.539597 11.090222 10 C 3.853417 2.894128 5.668429 1.404048 2.473726 11 C 2.831030 3.090942 6.362329 2.389893 3.834729 12 C 3.661490 2.958340 6.378667 2.405042 1.447931 13 C 5.010266 2.369735 4.135110 2.417387 2.906180 14 C 3.915815 4.088310 6.376605 2.815843 5.020145 15 C 1.747398 4.142903 7.830640 3.016972 4.300899 16 C 5.223971 1.350692 3.588875 3.734327 3.462164 17 C 6.250048 3.613555 3.610100 2.744754 3.652469 18 C 2.535535 6.252704 9.966288 4.387392 5.651936 19 C 6.530859 2.332763 2.343063 4.864286 4.500830 20 C 7.395901 4.108364 2.353352 4.133426 4.649720 21 C 5.945876 3.797037 6.067240 4.199741 1.341055 22 C 1.710911 6.002590 10.142562 5.127367 5.861573 23 C 7.490148 3.588300 1.338984 4.990603 4.982868 24 C 3.976185 7.631336 11.124446 5.184326 6.609342 25 C 7.062615 5.355855 6.576082 4.014753 2.087750 26 C 4.699993 8.716150 12.426203 6.546959 7.726570 27 C 4.971361 8.063147 11.067907 4.911059 6.703307 28 C 6.074220 9.991940 13.530335 7.470695 8.748349 29 C 6.288587 9.425754 12.288796 6.081313 7.855640 30 C 6.761533 10.315674 13.472685 7.274635 8.810199 31 C 8.186047 11.705973 14.731984 8.500262 10.048571 32 H 2.768404 2.334404 6.068550 3.302691 4.099462 33 H 3.267947 3.890442 7.435181 2.589532 2.072515 34 H 3.397265 2.305132 6.347019 3.353151 2.058671 35 H 4.379805 4.946716 6.931608 2.527983 5.188052 36 H 4.785284 3.898730 5.440774 3.102756 5.164744 37 H 3.825547 4.595558 7.061003 3.845091 5.932526 38 H 5.197522 4.597215 6.382298 0.976513 2.439876 39 H 6.458062 4.490935 4.495786 2.323012 3.850844 40 H 6.934191 2.570190 2.607899 5.836986 5.203042 41 H 8.351358 5.192241 2.596606 4.754069 5.446150 42 H 5.850895 3.421815 6.093917 4.874064 2.130738 43 H 2.446362 6.812732 11.102065 6.171086 6.684071 44 H 7.997346 6.357251 7.067208 4.608913 3.128953 45 H 4.430975 8.685662 12.661442 7.039085 7.961179 46 H 4.901272 7.447960 10.147253 3.990742 6.060016 47 H 6.773856 10.846990 14.522291 8.507027 9.648068 48 H 7.112382 9.906924 12.410769 6.241903 8.171189 6 7 8 9 10 6 N 0.000000 7 N 5.087383 0.000000 8 N 6.958270 2.252903 0.000000 9 N 7.607399 10.698883 12.697030 0.000000 10 C 3.226942 2.969656 4.486855 10.377545 0.000000 11 C 2.493709 4.447935 5.928599 10.043732 1.559976 12 C 3.579301 2.425268 3.605171 10.428714 1.545785 13 C 4.666537 3.410019 4.383508 11.818166 1.533409 14 C 3.019459 5.376206 7.008322 10.088736 2.549673 15 C 1.298094 4.884293 6.487268 8.866451 2.553123 16 C 5.517291 4.294070 4.653269 12.918562 2.574773 17 C 5.492393 3.693144 4.701713 12.209589 2.546597 18 C 1.376308 5.984729 7.752686 6.861463 4.433730 19 C 6.846920 5.213875 5.196268 14.214296 3.864318 20 C 6.827355 4.717729 5.237462 13.562337 3.841697 21 C 6.052037 2.196928 1.323246 12.283174 3.593644 22 C 2.313832 6.462448 7.935157 7.769896 4.806098 23 C 7.389034 5.365673 5.447580 14.484117 4.329446 24 C 2.452421 6.704223 8.605445 5.392099 5.544187 25 C 6.396835 1.322826 1.352472 11.742193 4.116341 26 C 3.741542 7.872288 9.663257 4.830548 6.828229 27 C 2.828036 6.526577 8.607541 4.831674 5.610381 28 C 4.875572 8.735156 10.594108 3.509015 7.928369 29 C 4.212725 7.539506 9.636939 3.509857 6.902663 30 C 5.068657 8.590366 10.586210 2.591064 7.965403 31 C 6.463134 9.723996 11.726142 1.162565 9.283286 32 H 3.327851 4.960026 6.081276 10.933322 2.142473 33 H 2.963576 2.729711 4.163203 9.454166 2.159293 34 H 4.058867 3.300632 3.916767 11.109335 2.193480 35 H 2.788116 5.285242 7.158643 9.303900 2.827148 36 H 4.057263 5.499001 6.957689 11.052897 2.764284 37 H 3.253059 6.381036 7.968072 10.129798 3.498754 38 H 3.782612 1.922948 4.052167 9.714928 1.932041 39 H 5.264602 3.544454 4.943667 11.507193 2.708018 40 H 7.579332 6.049206 5.749351 15.054194 4.727129 41 H 7.569095 5.295114 5.825780 13.971487 4.711786 42 H 6.403058 3.226026 2.152160 12.889722 4.002476 43 H 3.357720 7.319610 8.675938 7.741090 5.824837 44 H 7.100280 2.102367 2.149252 11.905254 4.950400 45 H 4.105073 8.272008 9.904630 5.631900 7.116543 46 H 2.446778 5.797004 7.957774 5.651584 4.833293 47 H 5.842283 9.677998 11.460606 3.491130 8.905631 48 H 4.842185 7.688995 9.846805 3.492782 7.233106 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901189 3.067789 0.000000 15 C 1.504566 2.904354 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818036 4.486175 17 C 3.568261 3.636860 1.396242 3.626174 4.914314 18 C 3.671853 4.445001 5.903709 4.274692 2.218507 19 C 4.435865 4.400179 2.450247 4.836790 5.823828 20 C 4.742191 4.801620 2.440974 4.680275 6.167009 21 C 4.894822 2.531137 3.606636 6.109608 5.429637 22 C 3.911152 4.572700 6.187374 4.755307 2.436552 23 C 5.068813 5.083768 2.796137 5.176060 6.524921 24 C 4.937105 5.568942 7.040529 5.325677 3.581817 25 C 5.633712 3.474503 4.212379 6.559422 6.142383 26 C 6.166605 6.699154 8.332878 6.603241 4.727327 27 C 5.217126 5.830233 7.057449 5.365837 4.119316 28 C 7.357798 7.829685 9.436961 7.676774 5.974431 29 C 6.579116 7.097720 8.327172 6.637379 5.504343 30 C 7.539898 8.008590 9.439479 7.696269 6.304057 31 C 8.914086 9.331485 10.738677 9.001598 7.714350 32 H 1.094437 2.813846 2.631899 2.150312 2.107715 33 H 2.798854 1.093089 3.463272 4.147572 2.578110 34 H 2.761835 1.089980 2.830705 4.230452 3.120615 35 H 2.164542 4.181932 3.539023 1.090978 2.742200 36 H 2.170719 4.235409 2.693890 1.093006 3.440645 37 H 2.163160 4.699221 4.009216 1.093038 2.718559 38 H 3.219683 2.408841 2.728673 3.779492 3.745085 39 H 3.758319 3.870534 2.129939 3.639793 4.941119 40 H 5.146287 5.084519 3.426270 5.612961 6.464296 41 H 5.626457 5.709688 3.426319 5.387834 7.025084 42 H 5.084479 2.870895 3.915522 6.385456 5.613516 43 H 4.945540 5.449198 7.188812 5.796480 3.496614 44 H 6.481074 4.457462 5.009884 7.274360 6.979282 45 H 6.353315 6.867842 8.598599 6.913328 4.857717 46 H 4.563707 5.238427 6.214092 4.601183 3.711199 47 H 8.297506 8.728326 10.419848 8.653566 6.871321 48 H 7.042613 7.535652 8.578731 6.964258 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638468 6.812394 0.000000 19 C 1.384575 2.782637 7.997002 0.000000 20 C 2.757974 1.391104 8.147092 2.424535 0.000000 21 C 3.738751 4.286955 6.822407 4.495988 4.968136 22 C 6.654569 7.289046 1.372883 8.007199 8.555288 23 C 2.367610 2.385367 8.643404 1.386571 1.385686 24 C 7.913199 7.792711 1.469597 9.263353 9.160903 25 C 4.872960 4.317707 7.249496 5.538845 5.043194 26 C 9.123304 9.148824 2.509597 10.488302 10.514152 27 C 8.115613 7.575800 2.480454 9.415119 8.945830 28 C 10.319264 10.143258 3.778283 11.676402 11.521163 29 C 9.436349 8.743973 3.759877 10.718604 10.103328 30 C 10.464997 9.967253 4.270428 11.786447 11.340181 31 C 11.810378 11.184779 5.698907 13.117182 12.547710 32 H 2.737017 3.852676 4.305994 3.966695 4.819048 33 H 4.135343 4.487779 3.623236 5.466240 5.743388 34 H 2.891724 4.125678 4.780414 4.168583 5.119715 35 H 4.551917 3.838206 4.086937 5.570412 4.988450 36 H 3.353732 2.998933 5.341282 4.134704 3.840104 37 H 4.532374 4.627627 4.294380 5.493417 5.571661 38 H 4.015976 2.897299 4.925026 5.070324 4.216759 39 H 3.351530 1.084177 6.603567 3.866747 2.148513 40 H 2.152476 3.866010 8.649057 1.083426 3.410674 41 H 3.841999 2.165488 8.915731 3.400197 1.084112 42 H 3.668783 4.780916 7.095516 4.354095 5.341661 43 H 7.573033 8.328267 2.219346 8.915068 9.581336 44 H 5.759223 4.866039 7.954532 6.319970 5.496427 45 H 9.244681 9.539158 2.743430 10.612917 10.879277 46 H 7.354785 6.618022 2.667357 8.608605 7.975699 47 H 11.249575 11.172437 4.654134 12.615852 12.549383 48 H 9.777745 8.828075 4.627650 11.004663 10.153464 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037186 8.844633 0.000000 24 C 7.818912 2.537353 9.797083 0.000000 25 C 2.088739 7.657304 5.589383 7.946478 0.000000 26 C 8.862971 3.025482 11.097319 1.402697 9.064241 27 C 7.984753 3.773955 9.757051 1.402233 7.758719 28 C 9.902662 4.408293 12.201456 2.424119 9.891050 29 C 9.122120 4.955587 10.990922 2.424830 8.705030 30 C 10.024551 5.215435 12.158400 2.801036 9.731501 31 C 11.252061 6.620272 13.428518 4.229534 10.809492 32 H 4.930820 4.211481 4.838610 5.685551 6.023369 33 H 3.202866 3.816503 6.126076 4.650545 3.870170 34 H 2.644789 4.594471 5.109627 6.045841 4.134127 35 H 6.391986 4.863350 5.725925 4.887785 6.513146 36 H 6.129244 5.779497 4.314434 6.389358 6.559636 37 H 6.991316 4.636319 5.930450 5.351434 7.578924 38 H 3.677033 5.657185 5.118489 5.617445 3.140620 39 H 4.676553 7.271152 3.372597 7.414516 4.264833 40 H 5.005803 8.508715 2.162030 9.979225 6.286144 41 H 5.754865 9.427744 2.144408 9.833099 5.510590 42 H 1.081211 6.934991 5.133590 8.207358 3.148502 43 H 7.603477 1.080668 9.816032 2.946979 8.462049 44 H 3.134424 8.477086 6.176305 8.510994 1.081432 45 H 9.013456 2.728763 11.340495 2.164408 9.441403 46 H 7.380089 4.038003 8.852418 2.146097 7.047903 47 H 10.755510 5.068601 13.191472 3.407417 10.804152 48 H 9.450397 5.897568 11.144760 3.408387 8.807579 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137917 8.072446 7.516548 8.388425 33 H 5.725532 4.967040 6.829011 6.204739 7.040156 34 H 7.068910 6.511129 8.290295 7.818803 8.626497 35 H 6.226421 4.672806 7.165447 5.859199 7.012540 36 H 7.684404 6.353331 8.742038 7.592858 8.706695 37 H 6.512750 5.538013 7.608097 6.788499 7.732842 38 H 6.938074 5.278542 7.794418 6.355145 7.544690 39 H 8.800225 7.018369 9.686718 8.094073 9.376968 40 H 11.145385 10.239284 12.382397 11.570193 12.582170 41 H 11.211807 9.487215 12.145802 10.566710 11.856788 42 H 9.183117 8.533765 10.303133 9.727025 10.555418 43 H 2.918083 4.319908 4.253430 5.319745 5.296389 44 H 9.627908 8.173527 10.343197 8.998814 10.058209 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084726 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788434 0.000000 33 H 8.357938 3.258342 0.000000 34 H 9.988531 2.601621 1.779663 0.000000 35 H 8.253798 3.058795 4.256972 4.739254 0.000000 36 H 9.985133 2.498107 4.714017 4.523971 1.776346 37 H 9.040999 2.475314 4.855037 4.871368 1.774353 38 H 8.712715 4.031751 2.592356 3.460473 3.481580 39 H 10.525761 4.311682 4.524647 4.584619 3.532018 40 H 13.939644 4.492693 6.144238 4.648627 6.441860 41 H 13.001241 5.798422 6.596811 6.120344 5.549347 42 H 11.829156 4.890912 3.587060 2.544328 6.824859 43 H 6.630531 5.144577 4.654967 5.374496 5.920468 44 H 11.039552 6.955052 4.764170 5.186305 7.108646 45 H 4.580027 6.837092 5.912216 7.075696 6.696526 46 H 4.596277 5.570192 4.496293 6.015905 3.807011 47 H 2.674027 8.950327 7.709060 9.123514 8.187716 48 H 2.674469 8.045954 6.706738 8.351651 6.071832 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980853 4.814776 0.000000 39 H 3.154017 4.697139 2.411793 0.000000 40 H 4.939441 6.139846 6.048508 4.950083 0.000000 41 H 4.509786 6.277783 4.766567 2.499769 4.298834 42 H 6.393112 7.164712 4.507244 5.345627 4.643421 43 H 6.815854 5.598364 6.650622 8.331585 9.348631 44 H 7.243035 8.325244 3.664403 4.647501 7.102011 45 H 7.999396 6.733034 7.454285 9.302711 11.181032 46 H 5.516815 4.916951 4.383142 6.004445 9.485096 47 H 9.730296 8.526092 8.819268 10.742548 13.283898 48 H 7.835104 7.195685 6.452941 8.072279 11.914046 41 42 43 44 45 41 H 0.000000 42 H 6.217956 0.000000 43 H 10.472929 7.598097 0.000000 44 H 5.773453 4.165658 9.284012 0.000000 45 H 11.648910 9.211035 2.254675 10.087553 0.000000 46 H 8.470170 7.992571 4.791078 7.437723 4.296215 47 H 13.195926 11.108695 4.702317 11.263272 2.453245 48 H 10.512143 10.144161 6.341852 8.983255 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758349 0.0625080 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1494131190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3122 1662. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003038 -0.000002190 2 9 0.000000417 -0.000002126 -0.000000384 3 9 -0.000000287 0.000001381 0.000000461 4 8 -0.000000278 0.000001273 0.000000556 5 7 -0.000000124 -0.000000940 0.000003061 6 7 0.000000246 -0.000000212 -0.000001499 7 7 -0.000000014 0.000000335 0.000003446 8 7 0.000000056 -0.000001094 0.000005211 9 7 -0.000000468 0.000002159 -0.000000778 10 6 0.000000059 0.000000029 0.000000245 11 6 0.000000051 -0.000000314 -0.000001464 12 6 0.000000246 -0.000001193 0.000001333 13 6 -0.000000152 0.000000442 0.000000055 14 6 -0.000000104 0.000000932 -0.000002651 15 6 0.000000218 -0.000000983 -0.000001338 16 6 0.000000001 -0.000000730 0.000000072 17 6 -0.000000327 0.000001876 0.000000697 18 6 0.000000055 -0.000001242 -0.000001701 19 6 0.000000232 -0.000000385 0.000000152 20 6 -0.000000548 0.000002211 0.000000706 21 6 0.000000300 -0.000001618 0.000003847 22 6 0.000000663 -0.000002564 -0.000001804 23 6 -0.000000226 0.000001127 0.000000254 24 6 0.000000244 -0.000000444 -0.000001395 25 6 -0.000000284 0.000000331 0.000005110 26 6 0.000000346 -0.000001310 -0.000001695 27 6 -0.000000239 0.000001111 -0.000001097 28 6 0.000000110 -0.000000683 -0.000001399 29 6 -0.000000399 0.000001752 -0.000000838 30 6 -0.000000182 0.000000924 -0.000001170 31 6 -0.000000119 0.000001647 -0.000000978 32 1 0.000000342 -0.000001220 -0.000001849 33 1 0.000000231 -0.000001359 0.000001383 34 1 0.000000423 -0.000002314 0.000000948 35 1 -0.000000319 0.000001925 -0.000002259 36 1 -0.000000206 0.000001501 -0.000002537 37 1 -0.000000050 0.000000676 -0.000003775 38 1 -0.000000352 0.000001530 0.000001750 39 1 -0.000000549 0.000002758 0.000000845 40 1 0.000000232 -0.000001298 -0.000000208 41 1 -0.000000709 0.000003376 0.000000920 42 1 0.000000465 -0.000002715 0.000003426 43 1 0.000000787 -0.000003583 -0.000002145 44 1 -0.000000374 0.000001147 0.000005825 45 1 0.000000541 -0.000002476 -0.000002124 46 1 -0.000000304 0.000001719 -0.000000750 47 1 0.000000338 -0.000001278 -0.000001785 48 1 -0.000000578 0.000002955 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005825 RMS 0.000001599 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 0.000000039 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= -3.87D-11 DEPred=-2.62D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.87808987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63852 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.105454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702352 2.570465 2 9 0 -3.564995 -1.114169 1.737629 3 9 0 -6.999101 -1.095556 -1.435138 4 8 0 -0.862145 0.280404 -1.255503 5 7 0 -2.126941 2.034444 0.725073 6 7 0 1.548478 -1.023543 0.234883 7 7 0 -1.823586 2.734430 -0.388044 8 7 0 -3.505491 3.733559 0.729323 9 7 0 8.645249 0.941891 -1.674418 10 6 0 -1.552604 -0.212122 -0.136558 11 6 0 -0.885706 -1.564383 0.263640 12 6 0 -1.427506 0.802196 1.023166 13 6 0 -3.028602 -0.454412 -0.474304 14 6 0 -0.803194 -2.516052 -0.930991 15 6 0 0.477799 -1.384753 0.873807 16 6 0 -3.962325 -0.889769 0.466352 17 6 0 -3.505771 -0.248699 -1.770253 18 6 0 2.649113 -0.969165 1.059424 19 6 0 -5.297605 -1.112377 0.175630 20 6 0 -4.837416 -0.458851 -2.113366 21 6 0 -3.131501 2.640544 1.374635 22 6 0 2.401408 -1.305551 2.367207 23 6 0 -5.712470 -0.887610 -1.128190 24 6 0 3.944250 -0.567406 0.492922 25 6 0 -2.680129 3.741451 -0.342077 26 6 0 5.121809 -0.587505 1.254834 27 6 0 4.012591 -0.151042 -0.844324 28 6 0 6.331135 -0.200180 0.703341 29 6 0 5.217097 0.237931 -1.407365 30 6 0 6.385644 0.216278 -0.634568 31 6 0 7.631333 0.616228 -1.208075 32 1 0 -1.529127 -2.009812 1.028751 33 1 0 -0.369363 1.031718 1.173155 34 1 0 -1.842803 0.403439 1.948681 35 1 0 -0.146163 -2.103355 -1.697949 36 1 0 -1.793763 -2.677186 -1.363974 37 1 0 -0.405030 -3.482878 -0.612484 38 1 0 -1.058665 1.234920 -1.317608 39 1 0 -2.798059 0.078637 -2.523535 40 1 0 -5.985817 -1.448915 0.941736 41 1 0 -5.195628 -0.296156 -3.123571 42 1 0 -3.545591 2.261307 2.298607 43 1 0 3.084231 -1.338189 3.204184 44 1 0 -2.700286 4.504342 -1.108292 45 1 0 5.100813 -0.914024 2.289274 46 1 0 3.102721 -0.136459 -1.433693 47 1 0 7.236259 -0.220309 1.300817 48 1 0 5.259445 0.559877 -2.442482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600771 4.267208 6.291880 0.000000 5 N 5.063955 3.606526 6.180724 2.932413 0.000000 6 N 2.560063 5.330484 8.709492 3.119716 4.806274 7 N 5.921076 4.728922 6.523124 2.774725 1.349458 8 N 7.144564 4.951837 6.341180 4.780281 2.188015 9 N 9.346242 12.843656 15.778280 9.539581 11.090145 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661518 2.958339 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088319 6.376616 2.815839 5.020146 15 C 1.747397 4.142896 7.830639 3.016979 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250054 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252690 9.966286 4.387397 5.651916 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945902 3.797045 6.067256 4.199745 1.341055 22 C 1.710911 6.002580 10.142559 5.127383 5.861580 23 C 7.490146 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631318 11.124446 5.184323 6.609303 25 C 7.062646 5.355857 6.576088 4.014755 2.087749 26 C 4.699993 8.716136 12.426203 6.546967 7.726555 27 C 4.971360 8.063120 11.067905 4.911035 6.703224 28 C 6.074220 9.991923 13.530336 7.470697 8.748318 29 C 6.288586 9.425726 12.288794 6.081287 7.855549 30 C 6.761532 10.315650 13.472685 7.274622 8.810134 31 C 8.186046 11.705947 14.731984 8.500247 10.048498 32 H 2.768400 2.334405 6.068544 3.302691 4.099464 33 H 3.267982 3.890441 7.435181 2.589534 2.072515 34 H 3.397287 2.305130 6.347017 3.353151 2.058671 35 H 4.379790 4.946725 6.931629 2.527982 5.188053 36 H 4.785273 3.898747 5.440787 3.102743 5.164744 37 H 3.825523 4.595562 7.061008 3.845089 5.932527 38 H 5.197550 4.597214 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323010 3.850848 40 H 6.934184 2.570191 2.607898 5.836987 5.203043 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850916 3.421829 6.093941 4.874070 2.130738 43 H 2.446363 6.812722 11.102061 6.171105 6.684082 44 H 7.997378 6.357251 7.067212 4.608914 3.128953 45 H 4.430974 8.685655 12.661442 7.039103 7.961194 46 H 4.901271 7.447928 10.147250 3.990701 6.059906 47 H 6.773856 10.846975 14.522292 8.507035 9.648052 48 H 7.112381 9.906891 12.410767 6.241866 8.171074 6 7 8 9 10 6 N 0.000000 7 N 5.087358 0.000000 8 N 6.958239 2.252903 0.000000 9 N 7.607399 10.698806 12.696923 0.000000 10 C 3.226931 2.969654 4.486860 10.377522 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579272 2.425268 3.605171 10.428656 1.545785 13 C 4.666531 3.410017 4.383520 11.818152 1.533410 14 C 3.019472 5.376202 7.008330 10.088763 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517284 4.294067 4.653280 12.918544 2.574774 17 C 5.492393 3.693143 4.701729 12.209585 2.546597 18 C 1.376308 5.984716 7.752660 6.861463 4.433725 19 C 6.846915 5.213872 5.196282 14.214284 3.864318 20 C 6.827356 4.717727 5.237481 13.562338 3.841697 21 C 6.052005 2.196928 1.323246 12.283077 3.593650 22 C 2.313833 6.462463 7.935159 7.769895 4.806104 23 C 7.389033 5.365669 5.447597 14.484113 4.329446 24 C 2.452421 6.704190 8.605395 5.392099 5.544175 25 C 6.396809 1.322826 1.352472 11.742097 4.116343 26 C 3.741541 7.872282 9.663233 4.830549 6.828227 27 C 2.828038 6.526492 8.607441 4.831675 5.610353 28 C 4.875571 8.735133 10.594064 3.509015 7.928362 29 C 4.212726 7.539413 9.636825 3.509857 6.902634 30 C 5.068657 8.590305 10.586124 2.591064 7.965383 31 C 6.463134 9.723925 11.726044 1.162565 9.283265 32 H 3.327853 4.960025 6.081282 10.933325 2.142472 33 H 2.963539 2.729714 4.163200 9.454097 2.159293 34 H 4.058838 3.300632 3.916767 11.109276 2.193479 35 H 2.788125 5.285240 7.158651 9.303924 2.827150 36 H 4.057271 5.498992 6.957698 11.052920 2.764281 37 H 3.253083 6.381034 7.968078 10.129848 3.498754 38 H 3.782602 1.922947 4.052170 9.714892 1.932041 39 H 5.264604 3.544454 4.943683 11.507193 2.708017 40 H 7.579326 6.049203 5.749363 15.054179 4.727130 41 H 7.569099 5.295113 5.825801 13.971495 4.711786 42 H 6.403025 3.226026 2.152159 12.889622 4.002484 43 H 3.357720 7.319631 8.675944 7.741088 5.824845 44 H 7.100255 2.102367 2.149253 11.905155 4.950401 45 H 4.105070 8.272034 9.904642 5.631900 7.116550 46 H 2.446781 5.796886 7.957646 5.651584 4.833253 47 H 5.842282 9.677992 11.460579 3.491130 8.905629 48 H 4.842187 7.688870 9.846659 3.492782 7.233068 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486171 17 C 3.568261 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444981 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742191 4.801621 2.440974 4.680281 6.167011 21 C 4.894826 2.531137 3.606649 6.109616 5.429631 22 C 3.911152 4.572704 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524920 24 C 4.937105 5.568908 7.040522 5.325690 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166603 6.699139 8.332877 6.603241 4.727326 27 C 5.217128 5.830166 7.057431 5.365871 4.119317 28 C 7.357798 7.829659 9.436957 7.676781 5.974430 29 C 6.579119 7.097650 8.327154 6.637414 5.504343 30 C 7.539899 8.008539 9.439467 7.696291 6.304057 31 C 8.914088 9.331430 10.738663 9.001622 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830704 4.230452 3.120606 35 H 2.164542 4.181929 3.539035 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718562 38 H 3.219683 2.408842 2.728673 3.779488 3.745092 39 H 3.758318 3.870535 2.129938 3.639793 4.941123 40 H 5.146288 5.084519 3.426270 5.612973 6.464292 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084485 2.870895 3.915539 6.385468 5.613509 43 H 4.945540 5.449207 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979283 45 H 6.353312 6.867851 8.598604 6.913314 4.857714 46 H 4.563711 5.238338 6.214068 4.601233 3.711201 47 H 8.297505 8.728312 10.419848 8.653567 6.871320 48 H 7.042617 7.535565 8.578707 6.964305 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638460 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738764 4.286971 6.822380 4.496002 4.968153 22 C 6.654564 7.289051 1.372883 8.007192 8.555292 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913188 7.792711 1.469597 9.263345 9.160905 25 C 4.872964 4.317715 7.249478 5.538849 5.043202 26 C 9.123298 9.148829 2.509596 10.488297 10.514157 27 C 8.115594 7.575793 2.480455 9.415106 8.945828 28 C 10.319255 10.143261 3.778283 11.676394 11.521167 29 C 9.436329 8.743965 3.759877 10.718590 10.103326 30 C 10.464981 9.967250 4.270427 11.786436 11.340182 31 C 11.810361 11.184776 5.698907 13.117170 12.547711 32 H 2.737013 3.852669 4.305993 3.966690 4.819041 33 H 4.135343 4.487780 3.623212 5.466239 5.743389 34 H 2.891722 4.125677 4.780391 4.168581 5.119714 35 H 4.551931 3.838221 4.086938 5.570429 4.988469 36 H 3.353747 2.998931 5.341286 4.134721 3.840108 37 H 4.532378 4.627627 4.294394 5.493422 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603573 3.866747 2.148514 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668802 4.780935 7.095484 4.354117 5.341683 43 H 7.573028 8.328273 2.219346 8.915061 9.581340 44 H 5.759225 4.866045 7.954518 6.319972 5.496433 45 H 9.244679 9.539166 2.743429 10.612913 10.879284 46 H 7.354762 6.618008 2.667357 8.608589 7.975693 47 H 11.249568 11.172443 4.654134 12.615846 12.549390 48 H 9.777721 8.828063 4.627650 11.004646 10.153459 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037202 8.844631 0.000000 24 C 7.818863 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589389 7.946437 0.000000 26 C 8.862944 3.025482 11.097319 1.402697 9.064228 27 C 7.984659 3.773954 9.757045 1.402233 7.758624 28 C 9.902617 4.408293 12.201455 2.424119 9.891018 29 C 9.122015 4.955586 10.990916 2.424830 8.704922 30 C 10.024471 5.215434 12.158397 2.801036 9.731425 31 C 11.251970 6.620271 13.428514 4.229534 10.809404 32 H 4.930827 4.211479 4.838605 5.685552 6.023371 33 H 3.202862 3.816511 6.126076 4.650502 3.870171 34 H 2.644789 4.594469 5.109625 6.045805 4.134127 35 H 6.391994 4.863343 5.725944 4.887794 6.513150 36 H 6.129255 5.779494 4.314446 6.389368 6.559635 37 H 6.991322 4.636314 5.930454 5.351461 7.578926 38 H 3.677037 5.657204 5.118488 5.617433 3.140621 39 H 4.676567 7.271161 3.372597 7.414521 4.264841 40 H 5.005816 8.508706 2.162030 9.979215 6.286147 41 H 5.754883 9.427750 2.144408 9.833105 5.510600 42 H 1.081211 6.934982 5.133613 8.207304 3.148501 43 H 7.603479 1.080668 9.816030 2.946978 8.462065 44 H 3.134424 8.477100 6.176309 8.510956 1.081432 45 H 9.013462 2.728764 11.340496 2.164408 9.441425 46 H 7.379971 4.038001 8.852410 2.146097 7.047777 47 H 10.755481 5.068601 13.191473 3.407417 10.804138 48 H 9.450266 5.897567 11.144752 3.408387 8.807437 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072446 7.516552 8.388427 33 H 5.725515 4.966956 6.828980 6.204653 7.040094 34 H 7.068891 6.511065 8.290265 7.818736 8.626445 35 H 6.226417 4.672840 7.165449 5.859234 7.012559 36 H 7.684403 6.353359 8.742043 7.592888 8.706714 37 H 6.512758 5.538073 7.608116 6.788562 7.732885 38 H 6.938080 5.278496 7.794414 6.355095 7.544661 39 H 8.800235 7.018365 9.686726 8.094068 9.376969 40 H 11.145377 10.239270 12.382386 11.570178 12.582157 41 H 11.211816 9.487218 12.145811 10.566714 11.856795 42 H 9.183083 8.533672 10.303083 9.726921 10.555335 43 H 2.918084 4.319906 4.253430 5.319742 5.296387 44 H 9.627900 8.173432 10.343168 8.998704 10.058133 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357871 3.258345 0.000000 34 H 9.988475 2.601624 1.779663 0.000000 35 H 8.253820 3.058795 4.256963 4.739252 0.000000 36 H 9.985154 2.498109 4.714012 4.523974 1.776346 37 H 9.041047 2.475311 4.855034 4.871367 1.774353 38 H 8.712683 4.031751 2.592359 3.460473 3.481579 39 H 10.525761 4.311675 4.524649 4.584618 3.532029 40 H 13.939630 4.492690 6.144238 4.648625 6.441877 41 H 13.001249 5.798415 6.596812 6.120343 5.549365 42 H 11.829063 4.890923 3.587054 2.544329 6.824869 43 H 6.630528 5.144576 4.654981 5.374497 5.920459 44 H 11.039463 6.955053 4.764171 5.186305 7.108649 45 H 4.580028 6.837088 5.912229 7.075699 6.696508 46 H 4.596278 5.570197 4.496183 6.015825 3.807067 47 H 2.674027 8.950326 7.709043 9.123495 8.187711 48 H 2.674470 8.045959 6.706634 8.351569 6.071880 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980840 4.814774 0.000000 39 H 3.154006 4.697136 2.411792 0.000000 40 H 4.939461 6.139853 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499770 4.298833 42 H 6.393131 7.164722 4.507248 5.345644 4.643442 43 H 6.815849 5.598356 6.650645 8.331596 9.348621 44 H 7.243031 8.325244 3.664403 4.647508 7.102013 45 H 7.999383 6.733017 7.454309 9.302724 11.181026 46 H 5.516856 4.917034 4.383068 6.004434 9.485079 47 H 9.730295 8.526100 8.819275 10.742559 13.283889 48 H 7.835145 7.195765 6.452870 8.072269 11.914029 41 42 43 44 45 41 H 0.000000 42 H 6.217978 0.000000 43 H 10.472935 7.598091 0.000000 44 H 5.773461 4.165658 9.284032 0.000000 45 H 11.648920 9.211032 2.254679 10.087581 0.000000 46 H 8.470170 7.992459 4.791075 7.437594 4.296215 47 H 13.195937 11.108658 4.702318 11.263262 2.453246 48 H 10.512146 10.144035 6.341848 8.983105 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500105172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3163. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2317 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002871 -0.000001991 2 9 0.000000441 -0.000002133 -0.000000309 3 9 -0.000000338 0.000001386 0.000000412 4 8 -0.000000326 0.000001486 0.000000657 5 7 0.000000164 -0.000000749 0.000002721 6 7 -0.000000053 -0.000000285 -0.000001441 7 7 -0.000000362 0.000000308 0.000003995 8 7 -0.000000227 -0.000000744 0.000005272 9 7 -0.000000331 0.000002171 -0.000000824 10 6 -0.000000140 0.000000137 0.000000272 11 6 0.000000143 -0.000000372 -0.000001512 12 6 0.000000180 -0.000001201 0.000001375 13 6 -0.000000119 0.000000373 0.000000330 14 6 -0.000000140 0.000001063 -0.000002565 15 6 0.000000168 -0.000001030 -0.000001670 16 6 0.000000289 -0.000000607 -0.000000261 17 6 -0.000000327 0.000001887 0.000000729 18 6 0.000000476 -0.000001108 -0.000001515 19 6 0.000000002 -0.000000420 0.000000021 20 6 -0.000000390 0.000002261 0.000000616 21 6 0.000000447 -0.000002054 0.000003815 22 6 0.000000508 -0.000002683 -0.000001946 23 6 -0.000000237 0.000001038 0.000000492 24 6 0.000000094 -0.000000452 -0.000001502 25 6 0.000000124 0.000000153 0.000004670 26 6 0.000000327 -0.000001265 -0.000001739 27 6 -0.000000138 0.000001051 -0.000000958 28 6 0.000000226 -0.000000533 -0.000001794 29 6 -0.000000160 0.000001740 -0.000000738 30 6 -0.000000068 0.000000917 -0.000001103 31 6 -0.000000624 0.000001517 -0.000000787 32 1 0.000000310 -0.000001262 -0.000001864 33 1 0.000000185 -0.000001399 0.000001354 34 1 0.000000473 -0.000002283 0.000000948 35 1 -0.000000324 0.000001890 -0.000002272 36 1 -0.000000207 0.000001462 -0.000002554 37 1 -0.000000009 0.000000647 -0.000003801 38 1 -0.000000301 0.000001357 0.000001735 39 1 -0.000000618 0.000002773 0.000000818 40 1 0.000000272 -0.000001299 -0.000000189 41 1 -0.000000709 0.000003380 0.000000936 42 1 0.000000416 -0.000002760 0.000003510 43 1 0.000000777 -0.000003589 -0.000002128 44 1 -0.000000443 0.000001227 0.000005858 45 1 0.000000544 -0.000002460 -0.000002077 46 1 -0.000000339 0.000001702 -0.000000776 47 1 0.000000257 -0.000001269 -0.000001795 48 1 -0.000000585 0.000002903 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000057 Search for a local minimum. Step number 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= 8.19D-12 DEPred=-1.11D-11 R=-7.40D-01 Trust test=-7.40D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.60897387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32700 0.67300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.14011 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 -0.00000 -0.00000 -0.00000 0.01068 D103 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00380 D104 -3.13138 -0.00000 -0.00000 -0.00000 -0.00000 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.111518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702327 2.570468 2 9 0 -3.564999 -1.114184 1.737620 3 9 0 -6.999093 -1.095565 -1.435160 4 8 0 -0.862144 0.280424 -1.255490 5 7 0 -2.126958 2.034443 0.725092 6 7 0 1.548482 -1.023538 0.234881 7 7 0 -1.823600 2.734441 -0.388018 8 7 0 -3.505521 3.733548 0.729344 9 7 0 8.645263 0.941844 -1.674437 10 6 0 -1.552606 -0.212113 -0.136552 11 6 0 -0.885702 -1.564374 0.263639 12 6 0 -1.427517 0.802197 1.023180 13 6 0 -3.028600 -0.454407 -0.474305 14 6 0 -0.803187 -2.516036 -0.930997 15 6 0 0.477802 -1.384742 0.873807 16 6 0 -3.962325 -0.889777 0.466344 17 6 0 -3.505766 -0.248686 -1.770254 18 6 0 2.649117 -0.969155 1.059424 19 6 0 -5.297603 -1.112390 0.175614 20 6 0 -4.837409 -0.458842 -2.113374 21 6 0 -3.131528 2.640531 1.374651 22 6 0 2.401410 -1.305530 2.367208 23 6 0 -5.712464 -0.887614 -1.128205 24 6 0 3.944256 -0.567406 0.492918 25 6 0 -2.680151 3.741454 -0.342049 26 6 0 5.121809 -0.587470 1.254841 27 6 0 4.012604 -0.151087 -0.844341 28 6 0 6.331137 -0.200157 0.703344 29 6 0 5.217113 0.237874 -1.407386 30 6 0 6.385654 0.216254 -0.634579 31 6 0 7.631345 0.616191 -1.208091 32 1 0 -1.529121 -2.009810 1.028748 33 1 0 -0.369375 1.031724 1.173174 34 1 0 -1.842815 0.403433 1.948691 35 1 0 -0.146160 -2.103331 -1.697954 36 1 0 -1.793755 -2.677174 -1.363979 37 1 0 -0.405017 -3.482861 -0.612496 38 1 0 -1.058667 1.234939 -1.317589 39 1 0 -2.798053 0.078659 -2.523531 40 1 0 -5.985816 -1.448937 0.941715 41 1 0 -5.195617 -0.296141 -3.123579 42 1 0 -3.545622 2.261283 2.298617 43 1 0 3.084232 -1.338165 3.204186 44 1 0 -2.700308 4.504351 -1.108259 45 1 0 5.100806 -0.913950 2.289293 46 1 0 3.102739 -0.136530 -1.433718 47 1 0 7.236255 -0.220259 1.300828 48 1 0 5.259467 0.559784 -2.442514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600760 4.267208 6.291881 0.000000 5 N 5.063940 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330491 8.709493 3.119718 4.806289 7 N 5.921059 4.728924 6.523126 2.774726 1.349457 8 N 7.144549 4.951835 6.341171 4.780279 2.188015 9 N 9.346242 12.843671 15.778281 9.539590 11.090187 10 C 3.853424 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661504 2.958340 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915808 4.088314 6.376611 2.815841 5.020146 15 C 1.747397 4.142900 7.830639 3.016975 4.300898 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252697 9.966287 4.387394 5.651927 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649721 21 C 5.945889 3.797042 6.067248 4.199743 1.341055 22 C 1.710911 6.002585 10.142560 5.127375 5.861576 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631327 11.124446 5.184325 6.609323 25 C 7.062630 5.355857 6.576086 4.014754 2.087749 26 C 4.699993 8.716142 12.426203 6.546961 7.726557 27 C 4.971361 8.063136 11.067907 4.911051 6.703274 28 C 6.074220 9.991931 13.530335 7.470695 8.748330 29 C 6.288587 9.425742 12.288796 6.081304 7.855603 30 C 6.761532 10.315663 13.472685 7.274629 8.810169 31 C 8.186046 11.705961 14.731985 8.500256 10.048537 32 H 2.768402 2.334404 6.068548 3.302691 4.099463 33 H 3.267964 3.890441 7.435181 2.589533 2.072515 34 H 3.397276 2.305131 6.347018 3.353151 2.058671 35 H 4.379798 4.946720 6.931619 2.527983 5.188053 36 H 4.785278 3.898738 5.440781 3.102749 5.164744 37 H 3.825535 4.595559 7.061005 3.845090 5.932526 38 H 5.197536 4.597215 6.382298 0.976513 2.439876 39 H 6.458067 4.490934 4.495786 2.323011 3.850846 40 H 6.934188 2.570191 2.607899 5.836986 5.203043 41 H 8.351360 5.192241 2.596606 4.754069 5.446151 42 H 5.850905 3.421823 6.093930 4.874067 2.130738 43 H 2.446362 6.812727 11.102063 6.171095 6.684077 44 H 7.997362 6.357252 7.067211 4.608913 3.128953 45 H 4.430975 8.685656 12.661441 7.039090 7.961176 46 H 4.901272 7.447948 10.147254 3.990729 6.059977 47 H 6.773856 10.846981 14.522291 8.507028 9.648053 48 H 7.112382 9.906911 12.410770 6.241890 8.171145 6 7 8 9 10 6 N 0.000000 7 N 5.087371 0.000000 8 N 6.958255 2.252903 0.000000 9 N 7.607399 10.698848 12.696980 0.000000 10 C 3.226936 2.969655 4.486858 10.377534 0.000000 11 C 2.493709 4.447934 5.928601 10.043732 1.559976 12 C 3.579287 2.425268 3.605171 10.428688 1.545785 13 C 4.666534 3.410018 4.383514 11.818160 1.533410 14 C 3.019465 5.376204 7.008327 10.088748 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517288 4.294069 4.653275 12.918554 2.574774 17 C 5.492393 3.693143 4.701721 12.209588 2.546597 18 C 1.376308 5.984723 7.752673 6.861463 4.433728 19 C 6.846918 5.213874 5.196276 14.214291 3.864318 20 C 6.827356 4.717728 5.237472 13.562338 3.841697 21 C 6.052022 2.196928 1.323246 12.283129 3.593647 22 C 2.313833 6.462455 7.935158 7.769896 4.806101 23 C 7.389034 5.365671 5.447589 14.484116 4.329446 24 C 2.452421 6.704207 8.605421 5.392099 5.544181 25 C 6.396822 1.322826 1.352472 11.742149 4.116343 26 C 3.741542 7.872279 9.663237 4.830548 6.828226 27 C 2.828037 6.526544 8.607501 4.831674 5.610370 28 C 4.875572 8.735139 10.594080 3.509015 7.928364 29 C 4.212726 7.539469 9.636892 3.509857 6.902652 30 C 5.068657 8.590338 10.586169 2.591064 7.965394 31 C 6.463134 9.723964 11.726096 1.162565 9.283277 32 H 3.327852 4.960025 6.081279 10.933323 2.142473 33 H 2.963558 2.729713 4.163201 9.454135 2.159293 34 H 4.058853 3.300632 3.916767 11.109308 2.193480 35 H 2.788120 5.285241 7.158648 9.303911 2.827149 36 H 4.057267 5.498996 6.957693 11.052907 2.764282 37 H 3.253072 6.381035 7.968075 10.129822 3.498754 38 H 3.782607 1.922948 4.052168 9.714911 1.932041 39 H 5.264603 3.544454 4.943675 11.507194 2.708017 40 H 7.579329 6.049205 5.749358 15.054187 4.727129 41 H 7.569097 5.295113 5.825791 13.971491 4.711786 42 H 6.403042 3.226026 2.152159 12.889676 4.002480 43 H 3.357720 7.319621 8.675941 7.741089 5.824841 44 H 7.100268 2.102367 2.149253 11.905208 4.950400 45 H 4.105073 8.272009 9.904622 5.631900 7.116543 46 H 2.446778 5.796963 7.957728 5.651584 4.833279 47 H 5.842283 9.677987 11.460582 3.491130 8.905628 48 H 4.842186 7.688948 9.846749 3.492782 7.233092 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067791 0.000000 15 C 1.504566 2.904352 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818040 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914315 18 C 3.671853 4.444991 5.903708 4.274695 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823827 20 C 4.742191 4.801620 2.440974 4.680278 6.167010 21 C 4.894824 2.531137 3.606643 6.109612 5.429634 22 C 3.911152 4.572702 6.187376 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176065 6.524921 24 C 4.937105 5.568925 7.040526 5.325684 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166605 6.699142 8.332876 6.603244 4.727327 27 C 5.217127 5.830206 7.057443 5.365850 4.119316 28 C 7.357798 7.829669 9.436958 7.676780 5.974431 29 C 6.579117 7.097691 8.327165 6.637393 5.504343 30 C 7.539898 8.008567 9.439474 7.696280 6.304057 31 C 8.914087 9.331460 10.738671 9.001609 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147570 2.578108 34 H 2.761835 1.089980 2.830704 4.230452 3.120611 35 H 2.164542 4.181931 3.539029 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779490 3.745088 39 H 3.758319 3.870535 2.129939 3.639793 4.941121 40 H 5.146287 5.084519 3.426270 5.612967 6.464294 41 H 5.626457 5.709688 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915531 6.385463 5.613513 43 H 4.945540 5.449203 7.188813 5.796477 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979282 45 H 6.353315 6.867838 8.598599 6.913327 4.857716 46 H 4.563708 5.238395 6.214085 4.601200 3.711199 47 H 8.297506 8.728314 10.419846 8.653570 6.871321 48 H 7.042614 7.535619 8.578723 6.964275 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812396 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738758 4.286963 6.822393 4.495996 4.968144 22 C 6.654566 7.289049 1.372883 8.007196 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913194 7.792711 1.469597 9.263349 9.160905 25 C 4.872963 4.317711 7.249487 5.538847 5.043198 26 C 9.123300 9.148826 2.509597 10.488299 10.514154 27 C 8.115606 7.575799 2.480455 9.415114 8.945831 28 C 10.319259 10.143258 3.778283 11.676397 11.521164 29 C 9.436342 8.743971 3.759877 10.718599 10.103328 30 C 10.464990 9.967252 4.270428 11.786442 11.340182 31 C 11.810370 11.184778 5.698907 13.117177 12.547711 32 H 2.737015 3.852673 4.305993 3.966693 4.819045 33 H 4.135343 4.487780 3.623225 5.466240 5.743388 34 H 2.891723 4.125677 4.780403 4.168582 5.119715 35 H 4.551924 3.838214 4.086937 5.570421 4.988460 36 H 3.353739 2.998932 5.341284 4.134712 3.840106 37 H 4.532375 4.627627 4.294388 5.493419 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152476 3.866009 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668794 4.780926 7.095500 4.354107 5.341672 43 H 7.573030 8.328270 2.219346 8.915064 9.581338 44 H 5.759225 4.866042 7.954525 6.319972 5.496430 45 H 9.244678 9.539160 2.743429 10.612913 10.879279 46 H 7.354777 6.618019 2.667357 8.608601 7.975699 47 H 11.249570 11.172438 4.654134 12.615848 12.549385 48 H 9.777736 8.828072 4.627650 11.004657 10.153464 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037194 8.844632 0.000000 24 C 7.818888 2.537353 9.797082 0.000000 25 C 2.088739 7.657308 5.589386 7.946458 0.000000 26 C 8.862951 3.025482 11.097318 1.402697 9.064227 27 C 7.984715 3.773955 9.757049 1.402233 7.758682 28 C 9.902635 4.408293 12.201455 2.424119 9.891029 29 C 9.122077 4.955587 10.990920 2.424830 8.704987 30 C 10.024513 5.215435 12.158399 2.801036 9.731466 31 C 11.252018 6.620271 13.428516 4.229534 10.809451 32 H 4.930823 4.211480 4.838608 5.685552 6.023370 33 H 3.202863 3.816507 6.126076 4.650524 3.870170 34 H 2.644789 4.594470 5.109626 6.045824 4.134127 35 H 6.391990 4.863346 5.725935 4.887789 6.513148 36 H 6.129250 5.779496 4.314440 6.389363 6.559636 37 H 6.991319 4.636317 5.930452 5.351447 7.578925 38 H 3.677035 5.657194 5.118489 5.617439 3.140621 39 H 4.676560 7.271156 3.372597 7.414519 4.264837 40 H 5.005811 8.508710 2.162030 9.979220 6.286146 41 H 5.754874 9.427747 2.144408 9.833103 5.510595 42 H 1.081211 6.934987 5.133602 8.207331 3.148502 43 H 7.603478 1.080668 9.816031 2.946979 8.462057 44 H 3.134424 8.477093 6.176307 8.510976 1.081432 45 H 9.013447 2.728763 11.340494 2.164408 9.441400 46 H 7.380046 4.038003 8.852417 2.146097 7.047859 47 H 10.755487 5.068601 13.191471 3.407417 10.804135 48 H 9.450346 5.897568 11.144758 3.408387 8.807525 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072446 7.516549 8.388426 33 H 5.725519 4.967007 6.828992 6.204703 7.040127 34 H 7.068897 6.511103 8.290278 7.818776 8.626473 35 H 6.226421 4.672818 7.165450 5.859212 7.012549 36 H 7.684406 6.353341 8.742042 7.592869 8.706704 37 H 6.512759 5.538036 7.608111 6.788524 7.732862 38 H 6.938073 5.278525 7.794413 6.355126 7.544677 39 H 8.800229 7.018370 9.686721 8.094073 9.376969 40 H 11.145380 10.239279 12.382391 11.570187 12.582164 41 H 11.211811 9.487218 12.145806 10.566714 11.856792 42 H 9.183094 8.533727 10.303104 9.726981 10.555379 43 H 2.918083 4.319908 4.253430 5.319744 5.296388 44 H 9.627897 8.173490 10.343176 8.998770 10.058174 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357907 3.258343 0.000000 34 H 9.988506 2.601622 1.779663 0.000000 35 H 8.253808 3.058795 4.256968 4.739253 0.000000 36 H 9.985142 2.498108 4.714014 4.523972 1.776346 37 H 9.041022 2.475312 4.855035 4.871368 1.774353 38 H 8.712701 4.031751 2.592358 3.460473 3.481580 39 H 10.525762 4.311679 4.524648 4.584618 3.532024 40 H 13.939637 4.492692 6.144238 4.648626 6.441869 41 H 13.001246 5.798419 6.596811 6.120343 5.549357 42 H 11.829113 4.890918 3.587057 2.544328 6.824865 43 H 6.630530 5.144576 4.654974 5.374497 5.920463 44 H 11.039511 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837092 5.912212 7.075690 6.696523 46 H 4.596277 5.570193 4.496253 6.015876 3.807030 47 H 2.674027 8.950327 7.709045 9.123500 8.187717 48 H 2.674470 8.045955 6.706698 8.351619 6.071849 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154012 4.697138 2.411792 0.000000 40 H 4.939450 6.139849 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393122 7.164717 4.507246 5.345636 4.643433 43 H 6.815851 5.598360 6.650633 8.331590 9.348626 44 H 7.243033 8.325245 3.664404 4.647504 7.102013 45 H 7.999395 6.733036 7.454290 9.302716 11.181027 46 H 5.516828 4.916980 4.383118 6.004444 9.485090 47 H 9.730299 8.526102 8.819266 10.742552 13.283892 48 H 7.835118 7.195715 6.452915 8.072278 11.914040 41 42 43 44 45 41 H 0.000000 42 H 6.217967 0.000000 43 H 10.472932 7.598094 0.000000 44 H 5.773457 4.165658 9.284022 0.000000 45 H 11.648914 9.211021 2.254675 10.087553 0.000000 46 H 8.470172 7.992530 4.791078 7.437678 4.296215 47 H 13.195931 11.108668 4.702317 11.263256 2.453245 48 H 10.512147 10.144112 6.341851 8.983199 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496238491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1199 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3307 2931. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002959 -0.000002012 2 9 0.000000427 -0.000002116 -0.000000402 3 9 -0.000000260 0.000001395 0.000000453 4 8 -0.000000274 0.000001358 0.000000594 5 7 0.000000181 -0.000001059 0.000002924 6 7 0.000000117 -0.000000236 -0.000001378 7 7 -0.000000167 0.000000419 0.000003533 8 7 0.000000171 -0.000000987 0.000005046 9 7 -0.000000394 0.000002184 -0.000000796 10 6 0.000000044 0.000000092 0.000000170 11 6 0.000000144 -0.000000370 -0.000001468 12 6 0.000000211 -0.000001249 0.000001328 13 6 -0.000000052 0.000000442 0.000000284 14 6 -0.000000122 0.000001005 -0.000002593 15 6 0.000000296 -0.000000987 -0.000001596 16 6 0.000000091 -0.000000733 0.000000157 17 6 -0.000000475 0.000001890 0.000000490 18 6 0.000000201 -0.000001164 -0.000001654 19 6 0.000000079 -0.000000387 0.000000024 20 6 -0.000000480 0.000002221 0.000000702 21 6 0.000000118 -0.000001522 0.000003804 22 6 0.000000620 -0.000002628 -0.000001963 23 6 -0.000000219 0.000001097 0.000000316 24 6 0.000000134 -0.000000467 -0.000001426 25 6 -0.000000334 0.000000307 0.000005134 26 6 0.000000323 -0.000001299 -0.000001741 27 6 -0.000000184 0.000001083 -0.000000998 28 6 0.000000164 -0.000000637 -0.000001565 29 6 -0.000000332 0.000001764 -0.000000807 30 6 -0.000000144 0.000000915 -0.000001110 31 6 -0.000000323 0.000001587 -0.000000914 32 1 0.000000275 -0.000001247 -0.000001841 33 1 0.000000263 -0.000001377 0.000001360 34 1 0.000000408 -0.000002332 0.000001006 35 1 -0.000000311 0.000001920 -0.000002272 36 1 -0.000000240 0.000001476 -0.000002558 37 1 -0.000000029 0.000000667 -0.000003782 38 1 -0.000000362 0.000001452 0.000001781 39 1 -0.000000554 0.000002769 0.000000826 40 1 0.000000261 -0.000001291 -0.000000191 41 1 -0.000000686 0.000003372 0.000000961 42 1 0.000000448 -0.000002795 0.000003530 43 1 0.000000774 -0.000003590 -0.000002126 44 1 -0.000000381 0.000001109 0.000005884 45 1 0.000000550 -0.000002484 -0.000002112 46 1 -0.000000317 0.000001725 -0.000000753 47 1 0.000000304 -0.000001284 -0.000001803 48 1 -0.000000574 0.000002950 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005884 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000029 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= -2.14D-11 DEPred=-2.11D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.44243843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61545 0.38455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 0.00000 0.00000 -0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 -0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 -0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 0.00000 -0.00000 0.00000 0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 -0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87370 -0.00000 0.00000 -0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 -0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 0.00000 1.96922 A17 1.85544 0.00000 -0.00000 0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 0.00000 -0.00000 1.89554 A25 1.94567 0.00000 -0.00000 0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 0.00000 0.00000 1.93075 A32 1.92026 -0.00000 -0.00000 0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 -0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 -0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 0.00000 0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 -0.00000 0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 -0.00000 0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 -0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 -0.00000 0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11072 -0.00000 0.00000 -0.00000 0.00000 2.11072 A50 2.12376 -0.00000 -0.00000 0.00000 -0.00000 2.12376 A51 2.06677 0.00000 -0.00000 0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 0.00000 2.09471 A54 1.92711 0.00000 -0.00000 0.00000 0.00000 1.92711 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 -0.00000 0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 -0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 -0.00000 0.00000 -0.00000 2.06904 A61 2.08504 -0.00000 0.00000 -0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 -0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 -0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 -0.00000 0.00000 -0.00000 2.12290 A68 2.15798 -0.00000 0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 -0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 -0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 -0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 -0.00000 0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 -0.00000 0.00000 2.09934 A77 2.09278 0.00000 -0.00000 0.00000 0.00000 2.09278 A78 2.09051 -0.00000 -0.00000 0.00000 0.00000 2.09051 A79 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 -0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 0.00000 -0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 -0.00000 0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D4 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D5 -2.80787 -0.00000 -0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.722878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702330 2.570469 2 9 0 -3.564999 -1.114180 1.737623 3 9 0 -6.999094 -1.095564 -1.435156 4 8 0 -0.862144 0.280419 -1.255492 5 7 0 -2.126954 2.034444 0.725087 6 7 0 1.548481 -1.023540 0.234883 7 7 0 -1.823596 2.734438 -0.388025 8 7 0 -3.505515 3.733551 0.729336 9 7 0 8.645259 0.941855 -1.674434 10 6 0 -1.552605 -0.212115 -0.136552 11 6 0 -0.885703 -1.564376 0.263641 12 6 0 -1.427515 0.802198 1.023177 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803189 -2.516040 -0.930993 15 6 0 0.477802 -1.384744 0.873809 16 6 0 -3.962325 -0.889775 0.466346 17 6 0 -3.505766 -0.248690 -1.770254 18 6 0 2.649116 -0.969157 1.059424 19 6 0 -5.297603 -1.112387 0.175618 20 6 0 -4.837410 -0.458846 -2.113373 21 6 0 -3.131523 2.640534 1.374645 22 6 0 2.401410 -1.305533 2.367209 23 6 0 -5.712465 -0.887614 -1.128202 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680146 3.741453 -0.342058 26 6 0 5.121810 -0.587486 1.254837 27 6 0 4.012600 -0.151070 -0.844335 28 6 0 6.331138 -0.200169 0.703341 29 6 0 5.217108 0.237894 -1.407379 30 6 0 6.385652 0.216260 -0.634577 31 6 0 7.631341 0.616200 -1.208088 32 1 0 -1.529123 -2.009810 1.028750 33 1 0 -0.369373 1.031724 1.173170 34 1 0 -1.842814 0.403435 1.948689 35 1 0 -0.146161 -2.103338 -1.697951 36 1 0 -1.793757 -2.677178 -1.363975 37 1 0 -0.405020 -3.482865 -0.612490 38 1 0 -1.058666 1.234934 -1.317593 39 1 0 -2.798053 0.078653 -2.523532 40 1 0 -5.985817 -1.448932 0.941720 41 1 0 -5.195618 -0.296147 -3.123578 42 1 0 -3.545617 2.261290 2.298612 43 1 0 3.084232 -1.338167 3.204186 44 1 0 -2.700302 4.504348 -1.108269 45 1 0 5.100810 -0.913981 2.289284 46 1 0 3.102732 -0.136501 -1.433709 47 1 0 7.236259 -0.220284 1.300821 48 1 0 5.259459 0.559818 -2.442503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743887 4.675455 0.000000 4 O 4.600762 4.267208 6.291880 0.000000 5 N 5.063943 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330490 8.709492 3.119718 4.806286 7 N 5.921062 4.728924 6.523127 2.774726 1.349457 8 N 7.144553 4.951836 6.341173 4.780279 2.188015 9 N 9.346242 12.843667 15.778279 9.539587 11.090177 10 C 3.853425 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661507 2.958340 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088315 6.376611 2.815841 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252696 9.966287 4.387394 5.651925 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133426 4.649722 21 C 5.945892 3.797043 6.067249 4.199743 1.341055 22 C 1.710911 6.002585 10.142560 5.127376 5.861577 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631326 11.124446 5.184324 6.609319 25 C 7.062633 5.355857 6.576087 4.014754 2.087749 26 C 4.699993 8.716143 12.426203 6.546963 7.726561 27 C 4.971360 8.063131 11.067906 4.911045 6.703259 28 C 6.074220 9.991931 13.530335 7.470696 8.748331 29 C 6.288586 9.425738 12.288794 6.081298 7.855587 30 C 6.761532 10.315660 13.472684 7.274627 8.810161 31 C 8.186046 11.705958 14.731983 8.500253 10.048528 32 H 2.768402 2.334404 6.068547 3.302691 4.099463 33 H 3.267967 3.890441 7.435181 2.589533 2.072515 34 H 3.397279 2.305131 6.347017 3.353151 2.058671 35 H 4.379796 4.946721 6.931620 2.527983 5.188053 36 H 4.785277 3.898739 5.440781 3.102748 5.164744 37 H 3.825532 4.595560 7.061006 3.845090 5.932526 38 H 5.197538 4.597215 6.382298 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850846 40 H 6.934188 2.570191 2.607899 5.836987 5.203043 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850909 3.421824 6.093931 4.874067 2.130738 43 H 2.446362 6.812727 11.102063 6.171097 6.684078 44 H 7.997365 6.357252 7.067212 4.608913 3.128953 45 H 4.430975 8.685658 12.661442 7.039095 7.961187 46 H 4.901272 7.447942 10.147251 3.990718 6.059952 47 H 6.773856 10.846982 14.522292 8.507031 9.648058 48 H 7.112382 9.906905 12.410768 6.241881 8.171122 6 7 8 9 10 6 N 0.000000 7 N 5.087368 0.000000 8 N 6.958252 2.252903 0.000000 9 N 7.607399 10.698838 12.696967 0.000000 10 C 3.226935 2.969655 4.486858 10.377531 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579285 2.425268 3.605171 10.428681 1.545785 13 C 4.666533 3.410018 4.383515 11.818158 1.533410 14 C 3.019466 5.376204 7.008327 10.088751 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294069 4.653276 12.918551 2.574774 17 C 5.492393 3.693144 4.701722 12.209586 2.546597 18 C 1.376308 5.984721 7.752671 6.861463 4.433727 19 C 6.846918 5.213874 5.196277 14.214289 3.864318 20 C 6.827356 4.717728 5.237473 13.562337 3.841697 21 C 6.052019 2.196928 1.323246 12.283117 3.593647 22 C 2.313833 6.462457 7.935159 7.769895 4.806102 23 C 7.389034 5.365671 5.447591 14.484114 4.329446 24 C 2.452421 6.704203 8.605416 5.392099 5.544180 25 C 6.396819 1.322826 1.352472 11.742136 4.116343 26 C 3.741541 7.872283 9.663242 4.830548 6.828227 27 C 2.828037 6.526527 8.607483 4.831674 5.610364 28 C 4.875571 8.735141 10.594082 3.509015 7.928365 29 C 4.212726 7.539451 9.636872 3.509857 6.902646 30 C 5.068657 8.590329 10.586159 2.591064 7.965391 31 C 6.463134 9.723954 11.726084 1.162565 9.283274 32 H 3.327852 4.960026 6.081280 10.933323 2.142473 33 H 2.963555 2.729713 4.163201 9.454127 2.159293 34 H 4.058851 3.300632 3.916767 11.109301 2.193480 35 H 2.788121 5.285241 7.158648 9.303913 2.827150 36 H 4.057268 5.498996 6.957694 11.052910 2.764282 37 H 3.253074 6.381035 7.968076 10.129827 3.498754 38 H 3.782605 1.922947 4.052168 9.714906 1.932041 39 H 5.264603 3.544454 4.943676 11.507192 2.708017 40 H 7.579329 6.049205 5.749359 15.054185 4.727129 41 H 7.569097 5.295114 5.825792 13.971490 4.711786 42 H 6.403040 3.226026 2.152159 12.889665 4.002481 43 H 3.357720 7.319622 8.675942 7.741088 5.824842 44 H 7.100265 2.102367 2.149252 11.905195 4.950400 45 H 4.105071 8.272022 9.904636 5.631900 7.116547 46 H 2.446780 5.796935 7.957700 5.651584 4.833270 47 H 5.842282 9.677993 11.460589 3.491130 8.905630 48 H 4.842186 7.688922 9.846720 3.492782 7.233084 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818041 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444990 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894824 2.531137 3.606644 6.109612 5.429634 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568922 7.040525 5.325685 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699145 8.332877 6.603241 4.727327 27 C 5.217127 5.830195 7.057438 5.365857 4.119316 28 C 7.357798 7.829670 9.436959 7.676778 5.974430 29 C 6.579118 7.097680 8.327161 6.637399 5.504343 30 C 7.539898 8.008561 9.439472 7.696282 6.304057 31 C 8.914087 9.331453 10.738669 9.001612 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539030 1.090978 2.742198 36 H 2.170719 4.235408 2.693892 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758319 3.870535 2.129939 3.639793 4.941121 40 H 5.146288 5.084519 3.426270 5.612967 6.464294 41 H 5.626457 5.709688 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915532 6.385463 5.613512 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979282 45 H 6.353313 6.867847 8.598602 6.913320 4.857715 46 H 4.563709 5.238376 6.214078 4.601212 3.711200 47 H 8.297505 8.728318 10.419848 8.653567 6.871321 48 H 7.042615 7.535602 8.578717 6.964285 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812395 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286964 6.822392 4.495997 4.968145 22 C 6.654566 7.289049 1.372883 8.007196 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913193 7.792711 1.469597 9.263348 9.160904 25 C 4.872963 4.317712 7.249485 5.538848 5.043199 26 C 9.123301 9.148827 2.509597 10.488299 10.514155 27 C 8.115602 7.575796 2.480455 9.415111 8.945828 28 C 10.319259 10.143259 3.778283 11.676397 11.521165 29 C 9.436338 8.743968 3.759877 10.718596 10.103326 30 C 10.464988 9.967251 4.270427 11.786440 11.340181 31 C 11.810368 11.184777 5.698906 13.117175 12.547710 32 H 2.737015 3.852672 4.305993 3.966693 4.819044 33 H 4.135343 4.487780 3.623223 5.466240 5.743389 34 H 2.891723 4.125677 4.780401 4.168581 5.119714 35 H 4.551925 3.838215 4.086937 5.570422 4.988461 36 H 3.353740 2.998931 5.341285 4.134714 3.840106 37 H 4.532375 4.627627 4.294388 5.493419 5.571663 38 H 4.015976 2.897299 4.925026 5.070324 4.216759 39 H 3.351529 1.084177 6.603570 3.866747 2.148513 40 H 2.152477 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668794 4.780926 7.095498 4.354108 5.341673 43 H 7.573030 8.328271 2.219346 8.915064 9.581338 44 H 5.759225 4.866043 7.954523 6.319972 5.496431 45 H 9.244680 9.539162 2.743429 10.612915 10.879281 46 H 7.354772 6.618013 2.667357 8.608596 7.975695 47 H 11.249571 11.172440 4.654134 12.615849 12.549387 48 H 9.777731 8.828067 4.627650 11.004653 10.153460 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037195 8.844632 0.000000 24 C 7.818884 2.537353 9.797081 0.000000 25 C 2.088739 7.657310 5.589387 7.946454 0.000000 26 C 8.862955 3.025482 11.097319 1.402697 9.064232 27 C 7.984698 3.773955 9.757047 1.402233 7.758663 28 C 9.902636 4.408293 12.201455 2.424119 9.891030 29 C 9.122059 4.955587 10.990918 2.424830 8.704967 30 C 10.024504 5.215434 12.158398 2.801036 9.731456 31 C 11.252008 6.620271 13.428515 4.229534 10.809439 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202863 3.816508 6.126076 4.650520 3.870170 34 H 2.644789 4.594471 5.109625 6.045821 4.134127 35 H 6.391991 4.863346 5.725936 4.887790 6.513148 36 H 6.129251 5.779495 4.314441 6.389364 6.559636 37 H 6.991319 4.636316 5.930452 5.351450 7.578925 38 H 3.677035 5.657196 5.118489 5.617437 3.140621 39 H 4.676560 7.271157 3.372597 7.414518 4.264837 40 H 5.005811 8.508710 2.162030 9.979219 6.286147 41 H 5.754875 9.427748 2.144408 9.833102 5.510596 42 H 1.081211 6.934988 5.133603 8.207327 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462059 44 H 3.134424 8.477094 6.176308 8.510971 1.081432 45 H 9.013459 2.728763 11.340496 2.164408 9.441414 46 H 7.380021 4.038002 8.852413 2.146097 7.047830 47 H 10.755493 5.068601 13.191472 3.407417 10.804142 48 H 9.450321 5.897568 11.144755 3.408387 8.807496 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388426 33 H 5.725522 4.966993 6.828993 6.204690 7.040120 34 H 7.068900 6.511092 8.290278 7.818765 8.626467 35 H 6.226418 4.672826 7.165448 5.859219 7.012551 36 H 7.684404 6.353347 8.742041 7.592875 8.706706 37 H 6.512755 5.538048 7.608109 6.788536 7.732867 38 H 6.938076 5.278515 7.794415 6.355115 7.544672 39 H 8.800230 7.018366 9.686722 8.094069 9.376968 40 H 11.145381 10.239276 12.382391 11.570184 12.582162 41 H 11.211812 9.487216 12.145807 10.566712 11.856791 42 H 9.183098 8.533712 10.303104 9.726965 10.555370 43 H 2.918084 4.319907 4.253430 5.319743 5.296387 44 H 9.627902 8.173471 10.343178 8.998749 10.058163 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357900 3.258343 0.000000 34 H 9.988499 2.601623 1.779663 0.000000 35 H 8.253811 3.058795 4.256967 4.739253 0.000000 36 H 9.985145 2.498108 4.714014 4.523972 1.776346 37 H 9.041027 2.475312 4.855035 4.871368 1.774353 38 H 8.712695 4.031751 2.592358 3.460473 3.481580 39 H 10.525760 4.311678 4.524648 4.584618 3.532025 40 H 13.939635 4.492692 6.144238 4.648626 6.441870 41 H 13.001245 5.798419 6.596812 6.120343 5.549358 42 H 11.829102 4.890919 3.587057 2.544329 6.824865 43 H 6.630529 5.144576 4.654975 5.374498 5.920462 44 H 11.039498 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837090 5.912223 7.075698 6.696515 46 H 4.596277 5.570195 4.496230 6.015860 3.807043 47 H 2.674027 8.950326 7.709050 9.123503 8.187713 48 H 2.674469 8.045957 6.706678 8.351604 6.071860 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154011 4.697137 2.411793 0.000000 40 H 4.939452 6.139849 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393123 7.164718 4.507246 5.345636 4.643434 43 H 6.815851 5.598359 6.650635 8.331591 9.348626 44 H 7.243033 8.325245 3.664403 4.647505 7.102014 45 H 7.999389 6.733025 7.454297 9.302718 11.181029 46 H 5.516839 4.916999 4.383099 6.004438 9.485086 47 H 9.730295 8.526097 8.819271 10.742554 13.283893 48 H 7.835127 7.195731 6.452899 8.072273 11.914036 41 42 43 44 45 41 H 0.000000 42 H 6.217968 0.000000 43 H 10.472933 7.598095 0.000000 44 H 5.773458 4.165658 9.284024 0.000000 45 H 11.648916 9.211033 2.254677 10.087567 0.000000 46 H 8.470169 7.992507 4.791076 7.437648 4.296215 47 H 13.195932 11.108674 4.702317 11.263264 2.453246 48 H 10.512144 10.144089 6.341850 8.983167 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497357323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3206 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002940 -0.000001999 2 9 0.000000427 -0.000002123 -0.000000388 3 9 -0.000000288 0.000001387 0.000000440 4 8 -0.000000294 0.000001380 0.000000616 5 7 0.000000120 -0.000000929 0.000002891 6 7 0.000000109 -0.000000234 -0.000001402 7 7 -0.000000174 0.000000364 0.000003625 8 7 0.000000083 -0.000000979 0.000005128 9 7 -0.000000450 0.000002158 -0.000000770 10 6 -0.000000014 0.000000077 0.000000193 11 6 0.000000115 -0.000000358 -0.000001477 12 6 0.000000200 -0.000001232 0.000001342 13 6 -0.000000090 0.000000422 0.000000273 14 6 -0.000000131 0.000001012 -0.000002589 15 6 0.000000268 -0.000001008 -0.000001603 16 6 0.000000138 -0.000000694 0.000000033 17 6 -0.000000404 0.000001883 0.000000593 18 6 0.000000261 -0.000001149 -0.000001625 19 6 0.000000083 -0.000000396 0.000000031 20 6 -0.000000464 0.000002234 0.000000680 21 6 0.000000198 -0.000001677 0.000003849 22 6 0.000000595 -0.000002644 -0.000001964 23 6 -0.000000223 0.000001086 0.000000373 24 6 0.000000126 -0.000000461 -0.000001433 25 6 -0.000000223 0.000000282 0.000005013 26 6 0.000000264 -0.000001296 -0.000001740 27 6 -0.000000209 0.000001055 -0.000000954 28 6 0.000000146 -0.000000660 -0.000001442 29 6 -0.000000441 0.000001745 -0.000000879 30 6 -0.000000214 0.000000886 -0.000001073 31 6 -0.000000061 0.000001676 -0.000001040 32 1 0.000000297 -0.000001248 -0.000001848 33 1 0.000000243 -0.000001375 0.000001362 34 1 0.000000426 -0.000002315 0.000000988 35 1 -0.000000312 0.000001915 -0.000002273 36 1 -0.000000226 0.000001476 -0.000002552 37 1 -0.000000025 0.000000664 -0.000003786 38 1 -0.000000338 0.000001455 0.000001746 39 1 -0.000000570 0.000002770 0.000000826 40 1 0.000000261 -0.000001295 -0.000000195 41 1 -0.000000697 0.000003377 0.000000946 42 1 0.000000450 -0.000002770 0.000003496 43 1 0.000000768 -0.000003586 -0.000002131 44 1 -0.000000392 0.000001145 0.000005865 45 1 0.000000556 -0.000002461 -0.000002111 46 1 -0.000000307 0.000001706 -0.000000763 47 1 0.000000330 -0.000001262 -0.000001794 48 1 -0.000000554 0.000002936 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005865 RMS 0.000001597 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 0.000000021 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= 4.05D-11 DEPred=-4.72D-12 R=-8.57D+00 Trust test=-8.57D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-4.98259729D-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= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 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 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.921910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702331 2.570464 2 9 0 -3.564998 -1.114189 1.737618 3 9 0 -6.999093 -1.095561 -1.435160 4 8 0 -0.862145 0.280428 -1.255489 5 7 0 -2.126958 2.034442 0.725097 6 7 0 1.548482 -1.023539 0.234879 7 7 0 -1.823600 2.734442 -0.388011 8 7 0 -3.505521 3.733547 0.729354 9 7 0 8.645264 0.941839 -1.674437 10 6 0 -1.552606 -0.212112 -0.136552 11 6 0 -0.885702 -1.564375 0.263634 12 6 0 -1.427517 0.802195 1.023182 13 6 0 -3.028601 -0.454406 -0.474306 14 6 0 -0.803187 -2.516033 -0.931004 15 6 0 0.477802 -1.384744 0.873803 16 6 0 -3.962325 -0.889778 0.466343 17 6 0 -3.505767 -0.248681 -1.770254 18 6 0 2.649117 -0.969156 1.059422 19 6 0 -5.297603 -1.112390 0.175613 20 6 0 -4.837410 -0.458837 -2.113374 21 6 0 -3.131527 2.640527 1.374658 22 6 0 2.401409 -1.305533 2.367206 23 6 0 -5.712465 -0.887611 -1.128205 24 6 0 3.944256 -0.567406 0.492918 25 6 0 -2.680151 3.741455 -0.342039 26 6 0 5.121804 -0.587443 1.254849 27 6 0 4.012610 -0.151115 -0.844350 28 6 0 6.331132 -0.200131 0.703352 29 6 0 5.217119 0.237844 -1.407395 30 6 0 6.385655 0.216252 -0.634580 31 6 0 7.631346 0.616188 -1.208091 32 1 0 -1.529121 -2.009812 1.028742 33 1 0 -0.369375 1.031722 1.173176 34 1 0 -1.842815 0.403428 1.948692 35 1 0 -0.146160 -2.103326 -1.697960 36 1 0 -1.793755 -2.677170 -1.363986 37 1 0 -0.405016 -3.482859 -0.612506 38 1 0 -1.058668 1.234943 -1.317586 39 1 0 -2.798054 0.078666 -2.523530 40 1 0 -5.985816 -1.448939 0.941714 41 1 0 -5.195619 -0.296133 -3.123578 42 1 0 -3.545621 2.261278 2.298624 43 1 0 3.084230 -1.338172 3.204183 44 1 0 -2.700309 4.504354 -1.108247 45 1 0 5.100797 -0.913898 2.289309 46 1 0 3.102749 -0.136579 -1.433734 47 1 0 7.236247 -0.220211 1.300844 48 1 0 5.259477 0.559733 -2.442530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600760 4.267208 6.291881 0.000000 5 N 5.063938 3.606527 6.180723 2.932412 0.000000 6 N 2.560063 5.330490 8.709493 3.119720 4.806290 7 N 5.921057 4.728924 6.523126 2.774725 1.349457 8 N 7.144547 4.951835 6.341171 4.780279 2.188015 9 N 9.346243 12.843671 15.778282 9.539592 11.090190 10 C 3.853423 2.894129 5.668429 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661502 2.958340 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906182 14 C 3.915808 4.088314 6.376611 2.815841 5.020146 15 C 1.747397 4.142899 7.830639 3.016976 4.300897 16 C 5.223969 1.350692 3.588875 3.734327 3.462165 17 C 6.250050 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252696 9.966287 4.387395 5.651926 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395901 4.108364 2.353352 4.133426 4.649721 21 C 5.945886 3.797042 6.067248 4.199743 1.341055 22 C 1.710911 6.002583 10.142559 5.127375 5.861574 23 C 7.490146 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631326 11.124447 5.184326 6.609323 25 C 7.062628 5.355857 6.576085 4.014754 2.087749 26 C 4.699993 8.716137 12.426201 6.546956 7.726542 27 C 4.971361 8.063139 11.067911 4.911059 6.703292 28 C 6.074220 9.991927 13.530334 7.470691 8.748318 29 C 6.288587 9.425746 12.288799 6.081311 7.855619 30 C 6.761533 10.315663 13.472686 7.274631 8.810171 31 C 8.186047 11.705961 14.731986 8.500257 10.048540 32 H 2.768402 2.334404 6.068547 3.302691 4.099463 33 H 3.267962 3.890441 7.435181 2.589533 2.072515 34 H 3.397273 2.305131 6.347017 3.353151 2.058671 35 H 4.379799 4.946720 6.931620 2.527982 5.188052 36 H 4.785279 3.898738 5.440781 3.102749 5.164744 37 H 3.825536 4.595559 7.061006 3.845090 5.932526 38 H 5.197535 4.597215 6.382298 0.976513 2.439876 39 H 6.458066 4.490934 4.495786 2.323011 3.850846 40 H 6.934186 2.570191 2.607899 5.836986 5.203043 41 H 8.351359 5.192241 2.596606 4.754069 5.446151 42 H 5.850903 3.421824 6.093930 4.874067 2.130738 43 H 2.446362 6.812725 11.102062 6.171096 6.684076 44 H 7.997360 6.357252 7.067210 4.608913 3.128953 45 H 4.430975 8.685648 12.661438 7.039082 7.961149 46 H 4.901272 7.447956 10.147259 3.990745 6.060009 47 H 6.773856 10.846974 14.522288 8.507022 9.648033 48 H 7.112382 9.906917 12.410775 6.241901 8.171172 6 7 8 9 10 6 N 0.000000 7 N 5.087372 0.000000 8 N 6.958255 2.252903 0.000000 9 N 7.607399 10.698853 12.696985 0.000000 10 C 3.226937 2.969654 4.486858 10.377536 0.000000 11 C 2.493709 4.447934 5.928601 10.043732 1.559976 12 C 3.579287 2.425268 3.605171 10.428690 1.545785 13 C 4.666535 3.410018 4.383514 11.818162 1.533410 14 C 3.019465 5.376204 7.008327 10.088747 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517288 4.294069 4.653275 12.918555 2.574774 17 C 5.492394 3.693143 4.701721 12.209590 2.546597 18 C 1.376308 5.984722 7.752672 6.861463 4.433728 19 C 6.846918 5.213874 5.196277 14.214292 3.864318 20 C 6.827357 4.717727 5.237471 13.562340 3.841697 21 C 6.052022 2.196928 1.323246 12.283133 3.593647 22 C 2.313832 6.462454 7.935156 7.769897 4.806100 23 C 7.389035 5.365671 5.447589 14.484117 4.329446 24 C 2.452421 6.704207 8.605421 5.392099 5.544182 25 C 6.396823 1.322826 1.352472 11.742154 4.116342 26 C 3.741543 7.872264 9.663220 4.830549 6.828222 27 C 2.828035 6.526564 8.607522 4.831675 5.610377 28 C 4.875572 8.735127 10.594066 3.509015 7.928361 29 C 4.212725 7.539488 9.636912 3.509858 6.902657 30 C 5.068657 8.590341 10.586172 2.591064 7.965395 31 C 6.463134 9.723968 11.726100 1.162565 9.283278 32 H 3.327852 4.960025 6.081279 10.933323 2.142473 33 H 2.963558 2.729713 4.163201 9.454137 2.159293 34 H 4.058853 3.300632 3.916767 11.109310 2.193480 35 H 2.788121 5.285241 7.158648 9.303909 2.827149 36 H 4.057267 5.498996 6.957694 11.052906 2.764283 37 H 3.253071 6.381035 7.968075 10.129819 3.498754 38 H 3.782608 1.922947 4.052168 9.714915 1.932041 39 H 5.264604 3.544453 4.943674 11.507196 2.708018 40 H 7.579329 6.049205 5.749358 15.054188 4.727129 41 H 7.569098 5.295113 5.825790 13.971493 4.711786 42 H 6.403042 3.226026 2.152160 12.889679 4.002480 43 H 3.357720 7.319620 8.675939 7.741091 5.824841 44 H 7.100268 2.102367 2.149252 11.905214 4.950400 45 H 4.105075 8.271983 9.904590 5.631900 7.116535 46 H 2.446776 5.797000 7.957766 5.651584 4.833292 47 H 5.842284 9.677966 11.460557 3.491130 8.905622 48 H 4.842184 7.688979 9.846782 3.492782 7.233101 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818041 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671854 4.444991 5.903708 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894824 2.531137 3.606643 6.109612 5.429634 22 C 3.911152 4.572700 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568925 7.040527 5.325684 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166606 6.699131 8.332873 6.603251 4.727328 27 C 5.217125 5.830219 7.057448 5.365841 4.119315 28 C 7.357799 7.829660 9.436956 7.676785 5.974431 29 C 6.579116 7.097703 8.327170 6.637385 5.504342 30 C 7.539898 8.008568 9.439475 7.696279 6.304057 31 C 8.914087 9.331462 10.738672 9.001608 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578108 34 H 2.761835 1.089980 2.830704 4.230452 3.120610 35 H 2.164542 4.181930 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758319 3.870535 2.129939 3.639794 4.941122 40 H 5.146287 5.084519 3.426270 5.612967 6.464294 41 H 5.626457 5.709688 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915531 6.385463 5.613512 43 H 4.945539 5.449201 7.188813 5.796477 3.496613 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353318 6.867818 8.598593 6.913340 4.857718 46 H 4.563705 5.238420 6.214094 4.601182 3.711198 47 H 8.297508 8.728299 10.419841 8.653579 6.871322 48 H 7.042612 7.535638 8.578730 6.964262 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812396 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738758 4.286963 6.822392 4.495996 4.968144 22 C 6.654565 7.289048 1.372883 8.007194 8.555289 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913194 7.792712 1.469597 9.263349 9.160905 25 C 4.872963 4.317711 7.249486 5.538847 5.043198 26 C 9.123296 9.148824 2.509597 10.488296 10.514152 27 C 8.115610 7.575804 2.480454 9.415118 8.945835 28 C 10.319256 10.143257 3.778283 11.676395 11.521163 29 C 9.436345 8.743976 3.759877 10.718602 10.103332 30 C 10.464990 9.967254 4.270428 11.786442 11.340184 31 C 11.810371 11.184780 5.698907 13.117177 12.547713 32 H 2.737014 3.852672 4.305994 3.966692 4.819044 33 H 4.135343 4.487779 3.623223 5.466240 5.743388 34 H 2.891723 4.125677 4.780402 4.168582 5.119714 35 H 4.551925 3.838214 4.086938 5.570421 4.988461 36 H 3.353740 2.998932 5.341285 4.134713 3.840107 37 H 4.532376 4.627628 4.294388 5.493420 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668794 4.780925 7.095499 4.354107 5.341672 43 H 7.573029 8.328270 2.219346 8.915063 9.581337 44 H 5.759225 4.866041 7.954524 6.319972 5.496430 45 H 9.244672 9.539156 2.743430 10.612908 10.879276 46 H 7.354785 6.618028 2.667357 8.608607 7.975706 47 H 11.249565 11.172435 4.654134 12.615844 12.549382 48 H 9.777742 8.828079 4.627650 11.004663 10.153470 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037194 8.844631 0.000000 24 C 7.818888 2.537354 9.797082 0.000000 25 C 2.088739 7.657307 5.589386 7.946459 0.000000 26 C 8.862935 3.025482 11.097316 1.402697 9.064210 27 C 7.984733 3.773956 9.757053 1.402233 7.758703 28 C 9.902621 4.408293 12.201453 2.424119 9.891015 29 C 9.122094 4.955588 10.990924 2.424830 8.705007 30 C 10.024516 5.215435 12.158400 2.801036 9.731469 31 C 11.252022 6.620272 13.428518 4.229535 10.809455 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202864 3.816505 6.126076 4.650524 3.870170 34 H 2.644789 4.594468 5.109625 6.045824 4.134127 35 H 6.391990 4.863347 5.725935 4.887790 6.513148 36 H 6.129250 5.779496 4.314441 6.389363 6.559636 37 H 6.991319 4.636318 5.930453 5.351447 7.578925 38 H 3.677035 5.657194 5.118489 5.617440 3.140621 39 H 4.676560 7.271157 3.372597 7.414520 4.264836 40 H 5.005811 8.508709 2.162030 9.979220 6.286146 41 H 5.754874 9.427747 2.144408 9.833104 5.510594 42 H 1.081211 6.934984 5.133602 8.207331 3.148502 43 H 7.603476 1.080668 9.816030 2.946979 8.462056 44 H 3.134424 8.477091 6.176307 8.510976 1.081432 45 H 9.013417 2.728762 11.340490 2.164409 9.441369 46 H 7.380080 4.038004 8.852423 2.146097 7.047899 47 H 10.755464 5.068600 13.191468 3.407417 10.804111 48 H 9.450375 5.897569 11.144764 3.408387 8.807560 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137916 8.072448 7.516548 8.388426 33 H 5.725505 4.967022 6.828982 6.204717 7.040129 34 H 7.068886 6.511114 8.290269 7.818786 8.626474 35 H 6.226429 4.672809 7.165456 5.859204 7.012548 36 H 7.684413 6.353333 8.742048 7.592861 8.706703 37 H 6.512771 5.538022 7.608119 6.788511 7.732860 38 H 6.938065 5.278539 7.794407 6.355138 7.544679 39 H 8.800227 7.018375 9.686720 8.094078 9.376971 40 H 11.145377 10.239282 12.382388 11.570190 12.582164 41 H 11.211810 9.487222 12.145805 10.566718 11.856794 42 H 9.183078 8.533744 10.303090 9.726997 10.555381 43 H 2.918082 4.319910 4.253430 5.319746 5.296390 44 H 9.627879 8.173513 10.343162 8.998792 10.058177 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357909 3.258343 0.000000 34 H 9.988507 2.601623 1.779663 0.000000 35 H 8.253807 3.058795 4.256967 4.739253 0.000000 36 H 9.985141 2.498108 4.714014 4.523973 1.776346 37 H 9.041019 2.475313 4.855035 4.871368 1.774353 38 H 8.712703 4.031751 2.592358 3.460473 3.481580 39 H 10.525764 4.311678 4.524648 4.584618 3.532025 40 H 13.939638 4.492691 6.144238 4.648626 6.441869 41 H 13.001248 5.798419 6.596811 6.120343 5.549357 42 H 11.829115 4.890918 3.587057 2.544328 6.824865 43 H 6.630532 5.144576 4.654973 5.374496 5.920463 44 H 11.039516 6.955053 4.764170 5.186305 7.108647 45 H 4.580027 6.837095 5.912188 7.075670 6.696537 46 H 4.596277 5.570190 4.496282 6.015897 3.807009 47 H 2.674027 8.950329 7.709028 9.123486 8.187727 48 H 2.674470 8.045953 6.706719 8.351635 6.071835 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154012 4.697138 2.411792 0.000000 40 H 4.939451 6.139849 6.048507 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298833 42 H 6.393122 7.164718 4.507246 5.345636 4.643433 43 H 6.815851 5.598360 6.650634 8.331591 9.348624 44 H 7.243033 8.325244 3.664403 4.647504 7.102013 45 H 7.999408 6.733057 7.454275 9.302712 11.181022 46 H 5.516812 4.916952 4.383145 6.004454 9.485096 47 H 9.730308 8.526117 8.819255 10.742549 13.283888 48 H 7.835105 7.195694 6.452935 8.072286 11.914045 41 42 43 44 45 41 H 0.000000 42 H 6.217967 0.000000 43 H 10.472932 7.598092 0.000000 44 H 5.773457 4.165658 9.284021 0.000000 45 H 11.648912 9.210992 2.254672 10.087521 0.000000 46 H 8.470179 7.992561 4.791080 7.437720 4.296216 47 H 13.195929 11.108646 4.702316 11.263231 2.453245 48 H 10.512153 10.144138 6.341854 8.983237 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1495872169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2586 159. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2247 2052. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000002971 -0.000002082 2 9 0.000000430 -0.000002130 -0.000000336 3 9 -0.000000282 0.000001389 0.000000447 4 8 -0.000000286 0.000001336 0.000000591 5 7 0.000000018 -0.000000921 0.000002968 6 7 0.000000145 -0.000000240 -0.000001457 7 7 -0.000000115 0.000000350 0.000003577 8 7 0.000000042 -0.000001012 0.000005192 9 7 -0.000000417 0.000002171 -0.000000794 10 6 0.000000005 0.000000069 0.000000241 11 6 0.000000100 -0.000000354 -0.000001484 12 6 0.000000230 -0.000001228 0.000001329 13 6 -0.000000102 0.000000428 0.000000182 14 6 -0.000000123 0.000000987 -0.000002614 15 6 0.000000197 -0.000000991 -0.000001493 16 6 0.000000072 -0.000000697 -0.000000028 17 6 -0.000000368 0.000001884 0.000000646 18 6 0.000000215 -0.000001179 -0.000001631 19 6 0.000000110 -0.000000389 0.000000052 20 6 -0.000000500 0.000002221 0.000000694 21 6 0.000000254 -0.000001677 0.000003828 22 6 0.000000609 -0.000002616 -0.000001882 23 6 -0.000000213 0.000001090 0.000000362 24 6 0.000000174 -0.000000451 -0.000001445 25 6 -0.000000229 0.000000302 0.000005020 26 6 0.000000334 -0.000001296 -0.000001738 27 6 -0.000000183 0.000001091 -0.000001017 28 6 0.000000166 -0.000000629 -0.000001575 29 6 -0.000000298 0.000001762 -0.000000786 30 6 -0.000000155 0.000000916 -0.000001133 31 6 -0.000000337 0.000001585 -0.000000894 32 1 0.000000324 -0.000001241 -0.000001852 33 1 0.000000232 -0.000001370 0.000001372 34 1 0.000000431 -0.000002307 0.000000965 35 1 -0.000000318 0.000001913 -0.000002267 36 1 -0.000000213 0.000001485 -0.000002545 37 1 -0.000000033 0.000000666 -0.000003785 38 1 -0.000000346 0.000001473 0.000001758 39 1 -0.000000564 0.000002765 0.000000834 40 1 0.000000259 -0.000001293 -0.000000200 41 1 -0.000000702 0.000003375 0.000000931 42 1 0.000000460 -0.000002741 0.000003457 43 1 0.000000780 -0.000003589 -0.000002135 44 1 -0.000000391 0.000001157 0.000005844 45 1 0.000000550 -0.000002486 -0.000002103 46 1 -0.000000315 0.000001727 -0.000000761 47 1 0.000000307 -0.000001286 -0.000001799 48 1 -0.000000577 0.000002948 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005844 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -3.27D-11 DEPred=-3.92D-12 R= 8.35D+00 Trust test= 8.35D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-8.44682903D-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= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 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0.00381 D104 -3.13139 0.00000 0.00000 0.00001 0.00001 -3.13139 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D108 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.394396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702351 2.570466 2 9 0 -3.564996 -1.114170 1.737628 3 9 0 -6.999100 -1.095557 -1.435139 4 8 0 -0.862145 0.280404 -1.255502 5 7 0 -2.126942 2.034444 0.725074 6 7 0 1.548478 -1.023543 0.234883 7 7 0 -1.823586 2.734431 -0.388043 8 7 0 -3.505492 3.733559 0.729322 9 7 0 8.645249 0.941889 -1.674420 10 6 0 -1.552604 -0.212121 -0.136557 11 6 0 -0.885706 -1.564383 0.263640 12 6 0 -1.427507 0.802196 1.023167 13 6 0 -3.028602 -0.454412 -0.474304 14 6 0 -0.803194 -2.516052 -0.930990 15 6 0 0.477800 -1.384753 0.873808 16 6 0 -3.962325 -0.889770 0.466352 17 6 0 -3.505770 -0.248698 -1.770253 18 6 0 2.649114 -0.969165 1.059425 19 6 0 -5.297605 -1.112378 0.175629 20 6 0 -4.837416 -0.458850 -2.113366 21 6 0 -3.131503 2.640544 1.374635 22 6 0 2.401409 -1.305550 2.367207 23 6 0 -5.712470 -0.887610 -1.128191 24 6 0 3.944250 -0.567406 0.492922 25 6 0 -2.680129 3.741451 -0.342076 26 6 0 5.121810 -0.587505 1.254834 27 6 0 4.012591 -0.151042 -0.844324 28 6 0 6.331136 -0.200180 0.703340 29 6 0 5.217097 0.237931 -1.407366 30 6 0 6.385645 0.216277 -0.634569 31 6 0 7.631333 0.616226 -1.208076 32 1 0 -1.529126 -2.009812 1.028751 33 1 0 -0.369364 1.031718 1.173157 34 1 0 -1.842805 0.403439 1.948682 35 1 0 -0.146163 -2.103354 -1.697948 36 1 0 -1.793762 -2.677186 -1.363973 37 1 0 -0.405030 -3.482877 -0.612484 38 1 0 -1.058665 1.234920 -1.317606 39 1 0 -2.798058 0.078638 -2.523534 40 1 0 -5.985818 -1.448916 0.941734 41 1 0 -5.195627 -0.296155 -3.123571 42 1 0 -3.545594 2.261307 2.298607 43 1 0 3.084232 -1.338188 3.204184 44 1 0 -2.700286 4.504342 -1.108291 45 1 0 5.100813 -0.914023 2.289274 46 1 0 3.102721 -0.136459 -1.433694 47 1 0 7.236259 -0.220310 1.300816 48 1 0 5.259445 0.559876 -2.442482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600771 4.267208 6.291880 0.000000 5 N 5.063955 3.606527 6.180724 2.932413 0.000000 6 N 2.560063 5.330485 8.709492 3.119716 4.806275 7 N 5.921075 4.728923 6.523125 2.774725 1.349457 8 N 7.144564 4.951838 6.341180 4.780281 2.188015 9 N 9.346242 12.843657 15.778279 9.539580 11.090146 10 C 3.853431 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661518 2.958340 6.378667 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088318 6.376616 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016979 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462166 17 C 6.250054 3.613555 3.610100 2.744753 3.652473 18 C 2.535535 6.252691 9.966286 4.387396 5.651917 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945902 3.797046 6.067255 4.199745 1.341055 22 C 1.710911 6.002581 10.142559 5.127383 5.861580 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631319 11.124446 5.184323 6.609304 25 C 7.062646 5.355858 6.576089 4.014755 2.087749 26 C 4.699993 8.716138 12.426204 6.546966 7.726556 27 C 4.971360 8.063121 11.067905 4.911035 6.703225 28 C 6.074220 9.991924 13.530336 7.470697 8.748320 29 C 6.288586 9.425727 12.288793 6.081287 7.855550 30 C 6.761532 10.315651 13.472684 7.274622 8.810136 31 C 8.186046 11.705948 14.731984 8.500247 10.048499 32 H 2.768400 2.334405 6.068545 3.302691 4.099465 33 H 3.267981 3.890441 7.435181 2.589534 2.072515 34 H 3.397288 2.305130 6.347017 3.353151 2.058671 35 H 4.379790 4.946725 6.931628 2.527982 5.188053 36 H 4.785273 3.898746 5.440787 3.102743 5.164744 37 H 3.825523 4.595562 7.061008 3.845090 5.932527 38 H 5.197549 4.597215 6.382297 0.976513 2.439876 39 H 6.458071 4.490934 4.495786 2.323010 3.850847 40 H 6.934186 2.570191 2.607898 5.836987 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446153 42 H 5.850917 3.421829 6.093940 4.874070 2.130738 43 H 2.446363 6.812723 11.102062 6.171104 6.684083 44 H 7.997378 6.357253 7.067213 4.608914 3.128953 45 H 4.430974 8.685656 12.661442 7.039103 7.961195 46 H 4.901271 7.447929 10.147249 3.990701 6.059907 47 H 6.773856 10.846977 14.522293 8.507034 9.648054 48 H 7.112381 9.906892 12.410767 6.241866 8.171075 6 7 8 9 10 6 N 0.000000 7 N 5.087359 0.000000 8 N 6.958240 2.252903 0.000000 9 N 7.607399 10.698807 12.696925 0.000000 10 C 3.226931 2.969654 4.486860 10.377522 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579273 2.425268 3.605171 10.428657 1.545785 13 C 4.666531 3.410018 4.383520 11.818152 1.533410 14 C 3.019471 5.376203 7.008330 10.088762 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294068 4.653281 12.918545 2.574774 17 C 5.492393 3.693143 4.701729 12.209584 2.546597 18 C 1.376308 5.984716 7.752661 6.861463 4.433725 19 C 6.846916 5.213873 5.196283 14.214284 3.864318 20 C 6.827356 4.717728 5.237480 13.562337 3.841697 21 C 6.052006 2.196928 1.323246 12.283079 3.593650 22 C 2.313833 6.462463 7.935160 7.769895 4.806104 23 C 7.389033 5.365670 5.447597 14.484113 4.329446 24 C 2.452421 6.704190 8.605396 5.392099 5.544175 25 C 6.396809 1.322826 1.352472 11.742098 4.116344 26 C 3.741541 7.872282 9.663234 4.830548 6.828227 27 C 2.828038 6.526493 8.607442 4.831674 5.610353 28 C 4.875571 8.735133 10.594065 3.509015 7.928362 29 C 4.212727 7.539413 9.636826 3.509857 6.902634 30 C 5.068657 8.590305 10.586125 2.591064 7.965384 31 C 6.463134 9.723926 11.726045 1.162565 9.283265 32 H 3.327853 4.960026 6.081282 10.933325 2.142472 33 H 2.963540 2.729714 4.163200 9.454100 2.159293 34 H 4.058840 3.300632 3.916767 11.109278 2.193479 35 H 2.788125 5.285240 7.158651 9.303923 2.827150 36 H 4.057271 5.498993 6.957698 11.052919 2.764281 37 H 3.253083 6.381034 7.968078 10.129847 3.498754 38 H 3.782601 1.922947 4.052169 9.714892 1.932041 39 H 5.264603 3.544454 4.943682 11.507192 2.708017 40 H 7.579326 6.049204 5.749364 15.054179 4.727130 41 H 7.569099 5.295113 5.825800 13.971493 4.711786 42 H 6.403027 3.226026 2.152159 12.889625 4.002484 43 H 3.357720 7.319631 8.675945 7.741087 5.824845 44 H 7.100255 2.102367 2.149253 11.905156 4.950401 45 H 4.105070 8.272034 9.904643 5.631901 7.116550 46 H 2.446781 5.796886 7.957647 5.651584 4.833253 47 H 5.842282 9.677992 11.460580 3.491130 8.905629 48 H 4.842187 7.688871 9.846660 3.492781 7.233069 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818045 4.486172 17 C 3.568261 3.636860 1.396242 3.626178 4.914316 18 C 3.671853 4.444982 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836800 5.823825 20 C 4.742191 4.801621 2.440974 4.680281 6.167011 21 C 4.894826 2.531137 3.606648 6.109615 5.429632 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524921 24 C 4.937105 5.568909 7.040523 5.325690 3.581817 25 C 5.633713 3.474503 4.212385 6.559424 6.142382 26 C 6.166603 6.699141 8.332877 6.603241 4.727326 27 C 5.217128 5.830167 7.057431 5.365870 4.119317 28 C 7.357798 7.829660 9.436957 7.676781 5.974430 29 C 6.579119 7.097651 8.327154 6.637414 5.504344 30 C 7.539898 8.008541 9.439467 7.696291 6.304057 31 C 8.914088 9.331431 10.738663 9.001622 7.714350 32 H 1.094437 2.813849 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830703 4.230452 3.120607 35 H 2.164542 4.181929 3.539035 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718562 38 H 3.219683 2.408841 2.728673 3.779488 3.745091 39 H 3.758318 3.870535 2.129938 3.639793 4.941123 40 H 5.146288 5.084519 3.426270 5.612973 6.464292 41 H 5.626457 5.709689 3.426319 5.387839 7.025087 42 H 5.084486 2.870895 3.915538 6.385468 5.613510 43 H 4.945540 5.449207 7.188815 5.796474 3.496614 44 H 6.481074 4.457462 5.009888 7.274361 6.979282 45 H 6.353312 6.867852 8.598604 6.913313 4.857714 46 H 4.563711 5.238340 6.214068 4.601233 3.711201 47 H 8.297505 8.728313 10.419848 8.653566 6.871320 48 H 7.042617 7.535567 8.578707 6.964304 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638461 6.812396 0.000000 19 C 1.384575 2.782637 7.996996 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738764 4.286970 6.822381 4.496002 4.968152 22 C 6.654565 7.289051 1.372883 8.007193 8.555292 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913189 7.792711 1.469597 9.263345 9.160905 25 C 4.872965 4.317715 7.249478 5.538850 5.043202 26 C 9.123298 9.148829 2.509596 10.488297 10.514157 27 C 8.115594 7.575793 2.480455 9.415106 8.945827 28 C 10.319255 10.143261 3.778283 11.676395 11.521167 29 C 9.436330 8.743964 3.759877 10.718590 10.103325 30 C 10.464982 9.967250 4.270427 11.786436 11.340182 31 C 11.810361 11.184776 5.698906 13.117170 12.547710 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623213 5.466239 5.743389 34 H 2.891722 4.125677 4.780392 4.168581 5.119714 35 H 4.551931 3.838220 4.086938 5.570429 4.988468 36 H 3.353746 2.998931 5.341286 4.134720 3.840108 37 H 4.532377 4.627627 4.294394 5.493422 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148514 40 H 2.152477 3.866009 8.649049 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668801 4.780934 7.095486 4.354116 5.341682 43 H 7.573029 8.328273 2.219346 8.915062 9.581340 44 H 5.759226 4.866045 7.954517 6.319973 5.496434 45 H 9.244680 9.539166 2.743429 10.612914 10.879284 46 H 7.354762 6.618008 2.667358 8.608589 7.975692 47 H 11.249569 11.172443 4.654134 12.615847 12.549390 48 H 9.777721 8.828062 4.627650 11.004646 10.153458 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037201 8.844632 0.000000 24 C 7.818864 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589390 7.946438 0.000000 26 C 8.862946 3.025482 11.097319 1.402697 9.064228 27 C 7.984660 3.773954 9.757044 1.402233 7.758624 28 C 9.902620 4.408293 12.201455 2.424119 9.891018 29 C 9.122017 4.955586 10.990915 2.424830 8.704923 30 C 10.024473 5.215434 12.158397 2.801036 9.731426 31 C 11.251973 6.620270 13.428514 4.229534 10.809405 32 H 4.930827 4.211479 4.838605 5.685552 6.023371 33 H 3.202862 3.816511 6.126076 4.650504 3.870170 34 H 2.644789 4.594470 5.109625 6.045807 4.134127 35 H 6.391994 4.863343 5.725943 4.887794 6.513150 36 H 6.129255 5.779494 4.314446 6.389367 6.559636 37 H 6.991322 4.636314 5.930454 5.351461 7.578926 38 H 3.677036 5.657203 5.118488 5.617433 3.140621 39 H 4.676566 7.271161 3.372597 7.414520 4.264841 40 H 5.005816 8.508707 2.162030 9.979215 6.286148 41 H 5.754882 9.427750 2.144408 9.833105 5.510600 42 H 1.081211 6.934984 5.133612 8.207306 3.148501 43 H 7.603480 1.080668 9.816030 2.946978 8.462065 44 H 3.134424 8.477100 6.176310 8.510956 1.081432 45 H 9.013464 2.728764 11.340496 2.164408 9.441425 46 H 7.379972 4.038001 8.852409 2.146097 7.047777 47 H 10.755483 5.068601 13.191473 3.407417 10.804138 48 H 9.450267 5.897567 11.144752 3.408387 8.807437 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072446 7.516552 8.388427 33 H 5.725517 4.966958 6.828982 6.204655 7.040096 34 H 7.068893 6.511067 8.290267 7.818738 8.626447 35 H 6.226416 4.672840 7.165449 5.859233 7.012559 36 H 7.684403 6.353359 8.742042 7.592887 8.706713 37 H 6.512757 5.538072 7.608115 6.788561 7.732884 38 H 6.938080 5.278496 7.794414 6.355095 7.544661 39 H 8.800234 7.018364 9.686725 8.094067 9.376968 40 H 11.145378 10.239270 12.382387 11.570178 12.582157 41 H 11.211816 9.487217 12.145811 10.566713 11.856794 42 H 9.183086 8.533674 10.303086 9.726923 10.555338 43 H 2.918084 4.319906 4.253430 5.319742 5.296386 44 H 9.627900 8.173432 10.343168 8.998704 10.058133 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357874 3.258345 0.000000 34 H 9.988477 2.601624 1.779663 0.000000 35 H 8.253820 3.058795 4.256964 4.739252 0.000000 36 H 9.985153 2.498109 4.714012 4.523974 1.776346 37 H 9.041046 2.475311 4.855034 4.871367 1.774353 38 H 8.712683 4.031751 2.592359 3.460473 3.481579 39 H 10.525760 4.311676 4.524648 4.584618 3.532029 40 H 13.939630 4.492691 6.144238 4.648625 6.441877 41 H 13.001248 5.798416 6.596812 6.120343 5.549365 42 H 11.829066 4.890923 3.587055 2.544329 6.824869 43 H 6.630528 5.144576 4.654981 5.374499 5.920458 44 H 11.039463 6.955054 4.764170 5.186305 7.108649 45 H 4.580028 6.837088 5.912230 7.075701 6.696507 46 H 4.596277 5.570197 4.496185 6.015827 3.807066 47 H 2.674027 8.950326 7.709045 9.123497 8.187711 48 H 2.674470 8.045959 6.706636 8.351571 6.071880 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980841 4.814774 0.000000 39 H 3.154006 4.697136 2.411792 0.000000 40 H 4.939460 6.139852 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499770 4.298833 42 H 6.393130 7.164722 4.507248 5.345643 4.643441 43 H 6.815849 5.598356 6.650644 8.331596 9.348622 44 H 7.243031 8.325245 3.664403 4.647508 7.102014 45 H 7.999383 6.733017 7.454308 9.302724 11.181027 46 H 5.516856 4.917033 4.383068 6.004433 9.485079 47 H 9.730295 8.526099 8.819274 10.742558 13.283890 48 H 7.835144 7.195764 6.452870 8.072268 11.914029 41 42 43 44 45 41 H 0.000000 42 H 6.217977 0.000000 43 H 10.472935 7.598093 0.000000 44 H 5.773461 4.165658 9.284032 0.000000 45 H 11.648920 9.211035 2.254679 10.087581 0.000000 46 H 8.470169 7.992461 4.791075 7.437594 4.296215 47 H 13.195937 11.108661 4.702318 11.263262 2.453246 48 H 10.512145 10.144037 6.341848 8.983106 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499568061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3509. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2463 740. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2541 2086. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002889 -0.000001855 2 9 0.000000443 -0.000002121 -0.000000369 3 9 -0.000000306 0.000001391 0.000000418 4 8 -0.000000281 0.000001420 0.000000662 5 7 0.000000052 -0.000000958 0.000003088 6 7 0.000000010 -0.000000242 -0.000001409 7 7 -0.000000117 0.000000445 0.000003504 8 7 0.000000118 -0.000001134 0.000005260 9 7 -0.000000384 0.000002162 -0.000000791 10 6 -0.000000111 0.000000095 0.000000157 11 6 0.000000074 -0.000000369 -0.000001563 12 6 0.000000240 -0.000001391 0.000001336 13 6 -0.000000076 0.000000405 0.000000441 14 6 -0.000000135 0.000001078 -0.000002570 15 6 0.000000354 -0.000001003 -0.000001758 16 6 0.000000242 -0.000000640 -0.000000105 17 6 -0.000000382 0.000001888 0.000000609 18 6 0.000000294 -0.000001121 -0.000001597 19 6 0.000000029 -0.000000408 0.000000003 20 6 -0.000000403 0.000002263 0.000000612 21 6 0.000000088 -0.000001551 0.000003773 22 6 0.000000523 -0.000002708 -0.000001959 23 6 -0.000000276 0.000001036 0.000000490 24 6 0.000000135 -0.000000466 -0.000001415 25 6 -0.000000224 0.000000339 0.000004925 26 6 0.000000291 -0.000001273 -0.000001731 27 6 -0.000000188 0.000001038 -0.000000962 28 6 0.000000180 -0.000000571 -0.000001663 29 6 -0.000000225 0.000001749 -0.000000826 30 6 -0.000000083 0.000000915 -0.000001089 31 6 -0.000000420 0.000001577 -0.000000895 32 1 0.000000272 -0.000001266 -0.000001829 33 1 0.000000261 -0.000001366 0.000001351 34 1 0.000000435 -0.000002295 0.000000990 35 1 -0.000000324 0.000001896 -0.000002259 36 1 -0.000000218 0.000001465 -0.000002551 37 1 -0.000000009 0.000000654 -0.000003789 38 1 -0.000000334 0.000001422 0.000001752 39 1 -0.000000592 0.000002776 0.000000803 40 1 0.000000275 -0.000001293 -0.000000193 41 1 -0.000000701 0.000003379 0.000000940 42 1 0.000000496 -0.000002783 0.000003443 43 1 0.000000755 -0.000003585 -0.000002133 44 1 -0.000000392 0.000001149 0.000005868 45 1 0.000000551 -0.000002457 -0.000002109 46 1 -0.000000344 0.000001698 -0.000000771 47 1 0.000000281 -0.000001265 -0.000001797 48 1 -0.000000577 0.000002913 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005868 RMS 0.000001598 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 0.000000038 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= -3.64D-12 DEPred=-9.39D-12 R= 3.87D-01 Trust test= 3.87D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.73869360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36925 0.63075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 -0.00000 0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 0.00000 -0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 -0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05976 R24 2.63629 -0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 -0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 -0.00000 0.00000 2.61647 R30 2.62881 0.00000 -0.00000 0.00000 -0.00000 2.62881 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 -0.00000 0.00000 2.09749 A4 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 -0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 -0.00000 0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 -0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 0.00000 1.87325 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 -0.00000 0.00000 0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 -0.00000 0.00000 -0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 -0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 -0.00000 0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 0.00000 -0.00000 0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 -0.00000 0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12170 0.00000 -0.00000 0.00000 -0.00000 2.12170 A53 2.09471 0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 -0.00000 0.00000 -0.00000 1.92711 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 -0.00000 0.00000 1.92217 A58 2.10715 -0.00000 -0.00000 0.00000 -0.00000 2.10715 A59 2.25386 -0.00000 0.00000 -0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 -0.00000 -0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 -0.00000 0.00000 2.12532 A64 2.08489 -0.00000 -0.00000 0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 -0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 -0.00000 -0.00000 -0.00000 -0.00000 2.00230 A67 2.12290 0.00000 0.00000 -0.00000 0.00000 2.12290 A68 2.15798 0.00000 -0.00000 0.00000 -0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 0.00000 2.10128 A71 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 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0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.697605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702336 2.570465 2 9 0 -3.564997 -1.114182 1.737622 3 9 0 -6.999096 -1.095560 -1.435153 4 8 0 -0.862145 0.280420 -1.255494 5 7 0 -2.126953 2.034443 0.725089 6 7 0 1.548481 -1.023540 0.234880 7 7 0 -1.823597 2.734439 -0.388022 8 7 0 -3.505513 3.733550 0.729343 9 7 0 8.645260 0.941854 -1.674432 10 6 0 -1.552605 -0.212115 -0.136554 11 6 0 -0.885703 -1.564377 0.263636 12 6 0 -1.427514 0.802196 1.023177 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803189 -2.516039 -0.930999 15 6 0 0.477802 -1.384746 0.873805 16 6 0 -3.962325 -0.889775 0.466346 17 6 0 -3.505768 -0.248688 -1.770253 18 6 0 2.649116 -0.969159 1.059423 19 6 0 -5.297604 -1.112386 0.175619 20 6 0 -4.837412 -0.458842 -2.113371 21 6 0 -3.131520 2.640532 1.374650 22 6 0 2.401409 -1.305537 2.367206 23 6 0 -5.712467 -0.887611 -1.128201 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680146 3.741454 -0.342052 26 6 0 5.121806 -0.587466 1.254843 27 6 0 4.012604 -0.151088 -0.844341 28 6 0 6.331134 -0.200150 0.703348 29 6 0 5.217112 0.237875 -1.407385 30 6 0 6.385652 0.216260 -0.634576 31 6 0 7.631342 0.616200 -1.208086 32 1 0 -1.529123 -2.009812 1.028745 33 1 0 -0.369371 1.031721 1.173169 34 1 0 -1.842811 0.403432 1.948688 35 1 0 -0.146161 -2.103335 -1.697956 36 1 0 -1.793757 -2.677175 -1.363982 37 1 0 -0.405020 -3.482864 -0.612498 38 1 0 -1.058668 1.234936 -1.317593 39 1 0 -2.798056 0.078656 -2.523532 40 1 0 -5.985816 -1.448931 0.941721 41 1 0 -5.195621 -0.296142 -3.123576 42 1 0 -3.545613 2.261287 2.298618 43 1 0 3.084231 -1.338175 3.204184 44 1 0 -2.700303 4.504350 -1.108262 45 1 0 5.100803 -0.913944 2.289296 46 1 0 3.102739 -0.136534 -1.433719 47 1 0 7.236252 -0.220249 1.300833 48 1 0 5.259466 0.559784 -2.442513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600763 4.267208 6.291880 0.000000 5 N 5.063943 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330489 8.709493 3.119719 4.806285 7 N 5.921063 4.728923 6.523125 2.774726 1.349457 8 N 7.144552 4.951835 6.341173 4.780280 2.188015 9 N 9.346242 12.843667 15.778282 9.539589 11.090177 10 C 3.853425 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661506 2.958339 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387396 5.651923 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945891 3.797042 6.067250 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127377 5.861576 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631324 11.124447 5.184325 6.609317 25 C 7.062634 5.355857 6.576086 4.014755 2.087750 26 C 4.699993 8.716138 12.426202 6.546961 7.726549 27 C 4.971361 8.063133 11.067909 4.911051 6.703269 28 C 6.074220 9.991926 13.530335 7.470694 8.748321 29 C 6.288587 9.425740 12.288798 6.081303 7.855596 30 C 6.761532 10.315659 13.472686 7.274629 8.810161 31 C 8.186047 11.705957 14.731986 8.500255 10.048528 32 H 2.768401 2.334404 6.068546 3.302691 4.099464 33 H 3.267968 3.890441 7.435181 2.589533 2.072515 34 H 3.397277 2.305130 6.347017 3.353151 2.058671 35 H 4.379796 4.946722 6.931623 2.527982 5.188053 36 H 4.785277 3.898741 5.440783 3.102747 5.164744 37 H 3.825532 4.595561 7.061007 3.845090 5.932527 38 H 5.197539 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850907 3.421824 6.093932 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171098 6.684078 44 H 7.997366 6.357251 7.067211 4.608914 3.128953 45 H 4.430975 8.685651 12.661440 7.039090 7.961168 46 H 4.901272 7.447947 10.147256 3.990730 6.059974 47 H 6.773856 10.846976 14.522290 8.507027 9.648043 48 H 7.112382 9.906909 12.410773 6.241890 8.171139 6 7 8 9 10 6 N 0.000000 7 N 5.087368 0.000000 8 N 6.958251 2.252903 0.000000 9 N 7.607399 10.698839 12.696967 0.000000 10 C 3.226935 2.969655 4.486858 10.377532 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579283 2.425268 3.605171 10.428680 1.545785 13 C 4.666534 3.410018 4.383515 11.818159 1.533410 14 C 3.019467 5.376204 7.008327 10.088751 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294068 4.653276 12.918552 2.574774 17 C 5.492394 3.693143 4.701723 12.209588 2.546597 18 C 1.376308 5.984721 7.752669 6.861463 4.433727 19 C 6.846918 5.213873 5.196277 14.214290 3.864318 20 C 6.827357 4.717728 5.237474 13.562340 3.841697 21 C 6.052017 2.196928 1.323246 12.283117 3.593648 22 C 2.313833 6.462457 7.935157 7.769896 4.806102 23 C 7.389034 5.365670 5.447591 14.484116 4.329446 24 C 2.452421 6.704203 8.605414 5.392099 5.544180 25 C 6.396819 1.322826 1.352472 11.742138 4.116343 26 C 3.741542 7.872273 9.663228 4.830548 6.828224 27 C 2.828036 6.526540 8.607495 4.831674 5.610369 28 C 4.875572 8.735132 10.594069 3.509015 7.928362 29 C 4.212725 7.539463 9.636884 3.509857 6.902650 30 C 5.068657 8.590331 10.586159 2.591064 7.965392 31 C 6.463134 9.723956 11.726084 1.162565 9.283274 32 H 3.327852 4.960026 6.081280 10.933323 2.142472 33 H 2.963552 2.729713 4.163201 9.454125 2.159293 34 H 4.058848 3.300632 3.916767 11.109299 2.193480 35 H 2.788122 5.285241 7.158649 9.303913 2.827150 36 H 4.057268 5.498995 6.957695 11.052910 2.764282 37 H 3.253075 6.381035 7.968076 10.129828 3.498754 38 H 3.782606 1.922947 4.052169 9.714908 1.932041 39 H 5.264604 3.544454 4.943677 11.507196 2.708017 40 H 7.579328 6.049204 5.749358 15.054185 4.727129 41 H 7.569099 5.295113 5.825793 13.971494 4.711786 42 H 6.403037 3.226026 2.152159 12.889662 4.002481 43 H 3.357720 7.319624 8.675941 7.741090 5.824842 44 H 7.100265 2.102367 2.149252 11.905198 4.950400 45 H 4.105073 8.272003 9.904612 5.631900 7.116541 46 H 2.446778 5.796961 7.957725 5.651584 4.833279 47 H 5.842283 9.677978 11.460569 3.491130 8.905625 48 H 4.842185 7.688942 9.846741 3.492782 7.233090 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572701 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568920 7.040526 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559424 6.142382 26 C 6.166605 6.699136 8.332875 6.603247 4.727327 27 C 5.217127 5.830202 7.057442 5.365851 4.119316 28 C 7.357799 7.829662 9.436957 7.676783 5.974431 29 C 6.579117 7.097685 8.327165 6.637395 5.504343 30 C 7.539898 8.008560 9.439473 7.696282 6.304057 31 C 8.914087 9.331452 10.738670 9.001612 7.714350 32 H 1.094437 2.813848 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539032 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612969 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025087 42 H 5.084483 2.870895 3.915533 6.385464 5.613511 43 H 4.945540 5.449203 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353315 6.867832 8.598597 6.913330 4.857717 46 H 4.563707 5.238392 6.214085 4.601200 3.711199 47 H 8.297506 8.728306 10.419844 8.653574 6.871321 48 H 7.042614 7.535613 8.578723 6.964277 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286965 6.822389 4.495997 4.968146 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913193 7.792712 1.469597 9.263348 9.160906 25 C 4.872963 4.317712 7.249485 5.538847 5.043199 26 C 9.123297 9.148826 2.509597 10.488297 10.514154 27 C 8.115605 7.575800 2.480454 9.415114 8.945833 28 C 10.319256 10.143259 3.778283 11.676395 11.521165 29 C 9.436340 8.743972 3.759877 10.718598 10.103330 30 C 10.464988 9.967253 4.270428 11.786441 11.340184 31 C 11.810368 11.184779 5.698907 13.117175 12.547712 32 H 2.737014 3.852672 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125677 4.780398 4.168581 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353742 2.998932 5.341285 4.134716 3.840107 37 H 4.532376 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668795 4.780928 7.095495 4.354109 5.341675 43 H 7.573029 8.328271 2.219346 8.915062 9.581338 44 H 5.759224 4.866043 7.954523 6.319971 5.496431 45 H 9.244675 9.539160 2.743430 10.612911 10.879279 46 H 7.354777 6.618021 2.667357 8.608601 7.975701 47 H 11.249567 11.172438 4.654134 12.615845 12.549385 48 H 9.777735 8.828074 4.627650 11.004658 10.153466 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037196 8.844631 0.000000 24 C 7.818881 2.537353 9.797082 0.000000 25 C 2.088739 7.657309 5.589387 7.946453 0.000000 26 C 8.862941 3.025482 11.097317 1.402697 9.064219 27 C 7.984709 3.773955 9.757050 1.402233 7.758677 28 C 9.902623 4.408293 12.201454 2.424119 9.891019 29 C 9.122069 4.955587 10.990921 2.424830 8.704980 30 C 10.024503 5.215435 12.158399 2.801036 9.731457 31 C 11.252007 6.620271 13.428517 4.229534 10.809441 32 H 4.930824 4.211479 4.838607 5.685552 6.023370 33 H 3.202863 3.816507 6.126076 4.650518 3.870170 34 H 2.644789 4.594468 5.109625 6.045818 4.134127 35 H 6.391991 4.863346 5.725938 4.887791 6.513149 36 H 6.129252 5.779495 4.314443 6.389364 6.559636 37 H 6.991319 4.636317 5.930453 5.351451 7.578925 38 H 3.677036 5.657197 5.118488 5.617438 3.140621 39 H 4.676562 7.271158 3.372597 7.414520 4.264838 40 H 5.005811 8.508708 2.162030 9.979219 6.286146 41 H 5.754876 9.427748 2.144408 9.833104 5.510596 42 H 1.081211 6.934984 5.133605 8.207323 3.148501 43 H 7.603477 1.080668 9.816030 2.946979 8.462059 44 H 3.134424 8.477095 6.176307 8.510971 1.081432 45 H 9.013436 2.728763 11.340493 2.164408 9.441392 46 H 7.380043 4.038003 8.852418 2.146097 7.047857 47 H 10.755474 5.068601 13.191470 3.407417 10.804124 48 H 9.450338 5.897568 11.144760 3.408387 8.807519 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725511 4.967000 6.828983 6.204696 7.040118 34 H 7.068889 6.511097 8.290269 7.818769 8.626465 35 H 6.226424 4.672820 7.165453 5.859214 7.012551 36 H 7.684409 6.353343 8.742045 7.592871 8.706706 37 H 6.512765 5.538040 7.608116 6.788528 7.732867 38 H 6.938071 5.278525 7.794411 6.355124 7.544674 39 H 8.800230 7.018372 9.686722 8.094075 9.376971 40 H 11.145378 10.239278 12.382388 11.570186 12.582162 41 H 11.211812 9.487221 12.145808 10.566717 11.856794 42 H 9.183083 8.533720 10.303091 9.726972 10.555368 43 H 2.918083 4.319908 4.253430 5.319745 5.296388 44 H 9.627890 8.173486 10.343167 8.998764 10.058165 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357898 3.258344 0.000000 34 H 9.988498 2.601623 1.779663 0.000000 35 H 8.253811 3.058795 4.256966 4.739253 0.000000 36 H 9.985145 2.498109 4.714013 4.523973 1.776346 37 H 9.041027 2.475312 4.855035 4.871367 1.774353 38 H 8.712698 4.031751 2.592358 3.460473 3.481580 39 H 10.525763 4.311677 4.524648 4.584618 3.532026 40 H 13.939636 4.492691 6.144238 4.648626 6.441872 41 H 13.001248 5.798418 6.596812 6.120343 5.549360 42 H 11.829100 4.890919 3.587056 2.544328 6.824866 43 H 6.630530 5.144576 4.654976 5.374496 5.920462 44 H 11.039501 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837092 5.912205 7.075682 6.696525 46 H 4.596277 5.570193 4.496248 6.015872 3.807030 47 H 2.674027 8.950327 7.709036 9.123491 8.187720 48 H 2.674470 8.045955 6.706690 8.351613 6.071851 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154010 4.697137 2.411792 0.000000 40 H 4.939454 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393124 7.164718 4.507246 5.345638 4.643434 43 H 6.815851 5.598359 6.650637 8.331592 9.348623 44 H 7.243032 8.325245 3.664404 4.647506 7.102012 45 H 7.999398 6.733041 7.454288 9.302716 11.181024 46 H 5.516828 4.916981 4.383118 6.004447 9.485091 47 H 9.730302 8.526109 8.819264 10.742553 13.283889 48 H 7.835119 7.195719 6.452913 8.072280 11.914040 41 42 43 44 45 41 H 0.000000 42 H 6.217970 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773458 4.165658 9.284025 0.000000 45 H 11.648915 9.211009 2.254674 10.087545 0.000000 46 H 8.470176 7.992526 4.791078 7.437677 4.296215 47 H 13.195932 11.108654 4.702317 11.263246 2.453245 48 H 10.512151 10.144104 6.341852 8.983193 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497027247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1286. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1286. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002938 -0.000002061 2 9 0.000000439 -0.000002125 -0.000000354 3 9 -0.000000273 0.000001392 0.000000446 4 8 -0.000000293 0.000001400 0.000000604 5 7 0.000000224 -0.000000949 0.000002769 6 7 0.000000082 -0.000000238 -0.000001394 7 7 -0.000000269 0.000000335 0.000003748 8 7 0.000000022 -0.000000830 0.000005061 9 7 -0.000000374 0.000002188 -0.000000804 10 6 0.000000011 0.000000096 0.000000231 11 6 0.000000161 -0.000000352 -0.000001449 12 6 0.000000179 -0.000001173 0.000001349 13 6 -0.000000069 0.000000423 0.000000258 14 6 -0.000000126 0.000001008 -0.000002582 15 6 0.000000195 -0.000001025 -0.000001580 16 6 0.000000109 -0.000000705 0.000000029 17 6 -0.000000450 0.000001884 0.000000550 18 6 0.000000333 -0.000001151 -0.000001593 19 6 0.000000055 -0.000000393 0.000000010 20 6 -0.000000470 0.000002223 0.000000708 21 6 0.000000278 -0.000001755 0.000003831 22 6 0.000000592 -0.000002639 -0.000001974 23 6 -0.000000196 0.000001095 0.000000347 24 6 0.000000082 -0.000000461 -0.000001479 25 6 -0.000000173 0.000000227 0.000005010 26 6 0.000000318 -0.000001301 -0.000001736 27 6 -0.000000166 0.000001083 -0.000000979 28 6 0.000000194 -0.000000617 -0.000001607 29 6 -0.000000327 0.000001756 -0.000000784 30 6 -0.000000131 0.000000916 -0.000001112 31 6 -0.000000374 0.000001572 -0.000000893 32 1 0.000000292 -0.000001246 -0.000001856 33 1 0.000000220 -0.000001389 0.000001359 34 1 0.000000429 -0.000002321 0.000000990 35 1 -0.000000310 0.000001915 -0.000002281 36 1 -0.000000233 0.000001475 -0.000002558 37 1 -0.000000026 0.000000664 -0.000003789 38 1 -0.000000335 0.000001438 0.000001748 39 1 -0.000000571 0.000002764 0.000000832 40 1 0.000000265 -0.000001292 -0.000000189 41 1 -0.000000689 0.000003373 0.000000957 42 1 0.000000415 -0.000002787 0.000003562 43 1 0.000000781 -0.000003584 -0.000002122 44 1 -0.000000402 0.000001151 0.000005870 45 1 0.000000553 -0.000002491 -0.000002095 46 1 -0.000000315 0.000001726 -0.000000755 47 1 0.000000297 -0.000001289 -0.000001799 48 1 -0.000000577 0.000002949 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000026 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 1.23D-11 DEPred=-1.70D-11 R=-7.23D-01 Trust test=-7.23D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.18393381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60035 0.39965 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 -0.00000 0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 -0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 -0.00000 0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.699577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702340 2.570466 2 9 0 -3.564997 -1.114177 1.737624 3 9 0 -6.999097 -1.095560 -1.435149 4 8 0 -0.862145 0.280415 -1.255496 5 7 0 -2.126950 2.034443 0.725084 6 7 0 1.548480 -1.023541 0.234882 7 7 0 -1.823593 2.734436 -0.388029 8 7 0 -3.505507 3.733553 0.729335 9 7 0 8.645256 0.941865 -1.674428 10 6 0 -1.552605 -0.212117 -0.136555 11 6 0 -0.885704 -1.564379 0.263638 12 6 0 -1.427512 0.802196 1.023174 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803191 -2.516043 -0.930995 15 6 0 0.477801 -1.384748 0.873807 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505768 -0.248691 -1.770253 18 6 0 2.649115 -0.969160 1.059424 19 6 0 -5.297604 -1.112383 0.175622 20 6 0 -4.837412 -0.458845 -2.113370 21 6 0 -3.131515 2.640536 1.374644 22 6 0 2.401409 -1.305540 2.367207 23 6 0 -5.712467 -0.887611 -1.128198 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680140 3.741453 -0.342060 26 6 0 5.121808 -0.587482 1.254839 27 6 0 4.012599 -0.151070 -0.844335 28 6 0 6.331135 -0.200163 0.703344 29 6 0 5.217107 0.237896 -1.407378 30 6 0 6.385650 0.216265 -0.634574 31 6 0 7.631339 0.616208 -1.208083 32 1 0 -1.529124 -2.009812 1.028748 33 1 0 -0.369369 1.031721 1.173165 34 1 0 -1.842809 0.403435 1.948687 35 1 0 -0.146162 -2.103341 -1.697953 36 1 0 -1.793759 -2.677179 -1.363978 37 1 0 -0.405023 -3.482868 -0.612492 38 1 0 -1.058666 1.234931 -1.317597 39 1 0 -2.798056 0.078650 -2.523533 40 1 0 -5.985817 -1.448926 0.941725 41 1 0 -5.195622 -0.296147 -3.123575 42 1 0 -3.545608 2.261293 2.298613 43 1 0 3.084231 -1.338177 3.204184 44 1 0 -2.700298 4.504347 -1.108272 45 1 0 5.100808 -0.913976 2.289287 46 1 0 3.102732 -0.136505 -1.433709 47 1 0 7.236256 -0.220275 1.300826 48 1 0 5.259458 0.559820 -2.442501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063946 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709493 3.119718 4.806282 7 N 5.921066 4.728923 6.523126 2.774725 1.349457 8 N 7.144556 4.951835 6.341175 4.780280 2.188015 9 N 9.346242 12.843664 15.778280 9.539586 11.090167 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661510 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966286 4.387395 5.651921 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133426 4.649722 21 C 5.945894 3.797043 6.067251 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127379 5.861577 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124446 5.184324 6.609313 25 C 7.062637 5.355857 6.576087 4.014754 2.087750 26 C 4.699993 8.716139 12.426203 6.546963 7.726553 27 C 4.971360 8.063129 11.067907 4.911045 6.703253 28 C 6.074220 9.991926 13.530335 7.470695 8.748322 29 C 6.288586 9.425735 12.288796 6.081297 7.855580 30 C 6.761532 10.315657 13.472685 7.274626 8.810153 31 C 8.186046 11.705954 14.731984 8.500251 10.048519 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267972 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305130 6.347017 3.353151 2.058671 35 H 4.379795 4.946723 6.931624 2.527982 5.188052 36 H 4.785276 3.898743 5.440784 3.102746 5.164744 37 H 3.825530 4.595561 7.061007 3.845090 5.932526 38 H 5.197542 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570191 2.607899 5.836987 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850910 3.421825 6.093934 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171100 6.684079 44 H 7.997369 6.357252 7.067211 4.608913 3.128953 45 H 4.430975 8.685654 12.661441 7.039095 7.961180 46 H 4.901272 7.447940 10.147253 3.990718 6.059948 47 H 6.773856 10.846977 14.522291 8.507030 9.648049 48 H 7.112382 9.906903 12.410770 6.241880 8.171116 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958247 2.252903 0.000000 9 N 7.607399 10.698829 12.696954 0.000000 10 C 3.226934 2.969654 4.486859 10.377528 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579280 2.425268 3.605171 10.428673 1.545785 13 C 4.666533 3.410018 4.383516 11.818156 1.533410 14 C 3.019468 5.376204 7.008328 10.088755 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517286 4.294068 4.653277 12.918549 2.574774 17 C 5.492393 3.693143 4.701724 12.209586 2.546597 18 C 1.376308 5.984719 7.752667 6.861463 4.433727 19 C 6.846917 5.213873 5.196278 14.214287 3.864318 20 C 6.827356 4.717728 5.237475 13.562338 3.841697 21 C 6.052014 2.196928 1.323246 12.283105 3.593648 22 C 2.313833 6.462459 7.935158 7.769895 4.806102 23 C 7.389034 5.365671 5.447593 14.484114 4.329446 24 C 2.452421 6.704199 8.605409 5.392099 5.544178 25 C 6.396816 1.322826 1.352472 11.742125 4.116343 26 C 3.741542 7.872278 9.663232 4.830548 6.828226 27 C 2.828037 6.526523 8.607476 4.831674 5.610363 28 C 4.875572 8.735134 10.594070 3.509015 7.928362 29 C 4.212726 7.539445 9.636864 3.509857 6.902644 30 C 5.068657 8.590322 10.586148 2.591064 7.965389 31 C 6.463134 9.723946 11.726072 1.162565 9.283271 32 H 3.327852 4.960026 6.081280 10.933324 2.142472 33 H 2.963549 2.729713 4.163201 9.454117 2.159293 34 H 4.058846 3.300632 3.916767 11.109293 2.193480 35 H 2.788123 5.285240 7.158649 9.303916 2.827150 36 H 4.057269 5.498995 6.957695 11.052913 2.764282 37 H 3.253077 6.381034 7.968076 10.129833 3.498754 38 H 3.782605 1.922947 4.052169 9.714902 1.932041 39 H 5.264603 3.544454 4.943678 11.507194 2.708017 40 H 7.579328 6.049204 5.749360 15.054183 4.727129 41 H 7.569098 5.295113 5.825795 13.971493 4.711786 42 H 6.403035 3.226026 2.152159 12.889651 4.002482 43 H 3.357720 7.319625 8.675942 7.741089 5.824843 44 H 7.100262 2.102367 2.149252 11.905184 4.950400 45 H 4.105072 8.272016 9.904626 5.631900 7.116545 46 H 2.446779 5.796933 7.957696 5.651584 4.833269 47 H 5.842282 9.677985 11.460576 3.491130 8.905627 48 H 4.842186 7.688916 9.846712 3.492782 7.233082 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572702 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524921 24 C 4.937105 5.568917 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699139 8.332876 6.603244 4.727327 27 C 5.217127 5.830189 7.057438 5.365858 4.119316 28 C 7.357798 7.829663 9.436957 7.676781 5.974431 29 C 6.579117 7.097673 8.327161 6.637402 5.504343 30 C 7.539898 8.008554 9.439471 7.696285 6.304057 31 C 8.914087 9.331446 10.738667 9.001615 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025086 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449204 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353314 6.867841 8.598600 6.913323 4.857716 46 H 4.563709 5.238372 6.214078 4.601213 3.711200 47 H 8.297506 8.728310 10.419846 8.653570 6.871321 48 H 7.042615 7.535596 8.578717 6.964287 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286966 6.822387 4.495998 4.968148 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792711 1.469597 9.263347 9.160905 25 C 4.872963 4.317713 7.249483 5.538848 5.043200 26 C 9.123298 9.148827 2.509597 10.488297 10.514155 27 C 8.115601 7.575797 2.480454 9.415111 8.945830 28 C 10.319256 10.143259 3.778283 11.676396 11.521165 29 C 9.436336 8.743969 3.759877 10.718595 10.103327 30 C 10.464986 9.967251 4.270428 11.786439 11.340182 31 C 11.810366 11.184777 5.698906 13.117173 12.547711 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623218 5.466239 5.743389 34 H 2.891723 4.125677 4.780397 4.168581 5.119715 35 H 4.551928 3.838217 4.086938 5.570425 4.988464 36 H 3.353743 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780929 7.095492 4.354110 5.341677 43 H 7.573029 8.328271 2.219346 8.915062 9.581338 44 H 5.759225 4.866043 7.954521 6.319972 5.496431 45 H 9.244678 9.539162 2.743429 10.612912 10.879281 46 H 7.354771 6.618015 2.667357 8.608596 7.975697 47 H 11.249568 11.172440 4.654134 12.615846 12.549387 48 H 9.777730 8.828069 4.627650 11.004653 10.153462 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037197 8.844631 0.000000 24 C 7.818876 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589387 7.946449 0.000000 26 C 8.862946 3.025482 11.097318 1.402697 9.064225 27 C 7.984692 3.773955 9.757048 1.402233 7.758658 28 C 9.902625 4.408293 12.201455 2.424119 9.891021 29 C 9.122051 4.955587 10.990919 2.424830 8.704959 30 C 10.024494 5.215434 12.158398 2.801036 9.731447 31 C 11.251996 6.620271 13.428515 4.229534 10.809429 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816508 6.126076 4.650514 3.870171 34 H 2.644789 4.594469 5.109625 6.045815 4.134127 35 H 6.391992 4.863345 5.725939 4.887792 6.513149 36 H 6.129252 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636316 5.930453 5.351454 7.578925 38 H 3.677036 5.657198 5.118488 5.617436 3.140621 39 H 4.676563 7.271159 3.372597 7.414520 4.264839 40 H 5.005812 8.508708 2.162030 9.979218 6.286146 41 H 5.754878 9.427748 2.144408 9.833104 5.510597 42 H 1.081211 6.934984 5.133606 8.207319 3.148502 43 H 7.603478 1.080668 9.816030 2.946978 8.462061 44 H 3.134424 8.477096 6.176308 8.510967 1.081432 45 H 9.013449 2.728763 11.340494 2.164408 9.441407 46 H 7.380016 4.038002 8.852414 2.146097 7.047827 47 H 10.755481 5.068601 13.191471 3.407417 10.804132 48 H 9.450313 5.897568 11.144756 3.408387 8.807489 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725515 4.966986 6.828985 6.204681 7.040112 34 H 7.068892 6.511087 8.290270 7.818758 8.626460 35 H 6.226421 4.672827 7.165451 5.859221 7.012554 36 H 7.684406 6.353349 8.742044 7.592877 8.706708 37 H 6.512760 5.538051 7.608114 6.788540 7.732872 38 H 6.938075 5.278514 7.794412 6.355113 7.544670 39 H 8.800231 7.018368 9.686723 8.094071 9.376969 40 H 11.145378 10.239275 12.382388 11.570183 12.582160 41 H 11.211813 9.487218 12.145808 10.566714 11.856793 42 H 9.183087 8.533704 10.303092 9.726956 10.555359 43 H 2.918083 4.319907 4.253430 5.319743 5.296388 44 H 9.627895 8.173467 10.343170 8.998742 10.058155 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357890 3.258344 0.000000 34 H 9.988491 2.601623 1.779663 0.000000 35 H 8.253814 3.058795 4.256965 4.739253 0.000000 36 H 9.985147 2.498109 4.714013 4.523973 1.776346 37 H 9.041032 2.475312 4.855035 4.871368 1.774353 38 H 8.712692 4.031751 2.592358 3.460473 3.481580 39 H 10.525762 4.311677 4.524648 4.584618 3.532026 40 H 13.939634 4.492691 6.144238 4.648626 6.441873 41 H 13.001247 5.798417 6.596812 6.120343 5.549360 42 H 11.829090 4.890920 3.587056 2.544328 6.824867 43 H 6.630529 5.144576 4.654977 5.374497 5.920461 44 H 11.039489 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837091 5.912216 7.075691 6.696518 46 H 4.596277 5.570194 4.496224 6.015855 3.807044 47 H 2.674027 8.950327 7.709041 9.123495 8.187716 48 H 2.674470 8.045957 6.706671 8.351598 6.071861 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154009 4.697137 2.411793 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345639 4.643436 43 H 6.815850 5.598358 6.650638 8.331593 9.348623 44 H 7.243032 8.325244 3.664403 4.647506 7.102013 45 H 7.999392 6.733030 7.454296 9.302719 11.181026 46 H 5.516839 4.917000 4.383099 6.004441 9.485086 47 H 9.730299 8.526103 8.819268 10.742555 13.283890 48 H 7.835128 7.195735 6.452897 8.072275 11.914036 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773459 4.165658 9.284026 0.000000 45 H 11.648916 9.211022 2.254676 10.087561 0.000000 46 H 8.470172 7.992502 4.791077 7.437645 4.296215 47 H 13.195933 11.108660 4.702317 11.263254 2.453246 48 H 10.512147 10.144080 6.341850 8.983161 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498282125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1344 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2921 1151. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002935 -0.000002013 2 9 0.000000431 -0.000002126 -0.000000365 3 9 -0.000000292 0.000001388 0.000000438 4 8 -0.000000297 0.000001388 0.000000614 5 7 0.000000144 -0.000000909 0.000002848 6 7 0.000000097 -0.000000250 -0.000001402 7 7 -0.000000204 0.000000345 0.000003692 8 7 0.000000039 -0.000000919 0.000005119 9 7 -0.000000436 0.000002161 -0.000000777 10 6 -0.000000019 0.000000083 0.000000218 11 6 0.000000126 -0.000000359 -0.000001471 12 6 0.000000195 -0.000001207 0.000001339 13 6 -0.000000090 0.000000418 0.000000263 14 6 -0.000000132 0.000001009 -0.000002587 15 6 0.000000233 -0.000001005 -0.000001603 16 6 0.000000143 -0.000000687 -0.000000008 17 6 -0.000000403 0.000001885 0.000000603 18 6 0.000000304 -0.000001132 -0.000001606 19 6 0.000000066 -0.000000397 0.000000021 20 6 -0.000000461 0.000002233 0.000000683 21 6 0.000000245 -0.000001740 0.000003841 22 6 0.000000589 -0.000002649 -0.000001970 23 6 -0.000000211 0.000001083 0.000000384 24 6 0.000000106 -0.000000462 -0.000001455 25 6 -0.000000189 0.000000259 0.000004993 26 6 0.000000271 -0.000001294 -0.000001743 27 6 -0.000000196 0.000001056 -0.000000949 28 6 0.000000158 -0.000000649 -0.000001478 29 6 -0.000000424 0.000001744 -0.000000856 30 6 -0.000000205 0.000000886 -0.000001075 31 6 -0.000000114 0.000001661 -0.000001014 32 1 0.000000303 -0.000001249 -0.000001854 33 1 0.000000229 -0.000001380 0.000001362 34 1 0.000000432 -0.000002313 0.000000982 35 1 -0.000000312 0.000001914 -0.000002276 36 1 -0.000000224 0.000001475 -0.000002553 37 1 -0.000000024 0.000000663 -0.000003790 38 1 -0.000000337 0.000001445 0.000001749 39 1 -0.000000574 0.000002770 0.000000829 40 1 0.000000266 -0.000001295 -0.000000192 41 1 -0.000000697 0.000003377 0.000000946 42 1 0.000000438 -0.000002771 0.000003512 43 1 0.000000773 -0.000003586 -0.000002128 44 1 -0.000000397 0.000001155 0.000005863 45 1 0.000000556 -0.000002463 -0.000002103 46 1 -0.000000305 0.000001707 -0.000000764 47 1 0.000000323 -0.000001263 -0.000001792 48 1 -0.000000557 0.000002934 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005863 RMS 0.000001597 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 0.000000018 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 2.05D-11 DEPred=-4.70D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.50085294D-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= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00001 -0.00001 0.01067 D103 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13139 -0.00000 0.00000 -0.00000 -0.00000 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-4.329557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702331 2.570464 2 9 0 -3.564998 -1.114190 1.737618 3 9 0 -6.999093 -1.095560 -1.435161 4 8 0 -0.862145 0.280429 -1.255489 5 7 0 -2.126958 2.034442 0.725099 6 7 0 1.548483 -1.023539 0.234879 7 7 0 -1.823601 2.734442 -0.388009 8 7 0 -3.505521 3.733546 0.729356 9 7 0 8.645265 0.941838 -1.674438 10 6 0 -1.552606 -0.212112 -0.136552 11 6 0 -0.885702 -1.564374 0.263634 12 6 0 -1.427517 0.802195 1.023183 13 6 0 -3.028601 -0.454406 -0.474306 14 6 0 -0.803187 -2.516032 -0.931005 15 6 0 0.477803 -1.384744 0.873803 16 6 0 -3.962325 -0.889778 0.466342 17 6 0 -3.505767 -0.248680 -1.770254 18 6 0 2.649117 -0.969156 1.059422 19 6 0 -5.297603 -1.112390 0.175613 20 6 0 -4.837410 -0.458836 -2.113374 21 6 0 -3.131528 2.640527 1.374659 22 6 0 2.401409 -1.305533 2.367205 23 6 0 -5.712465 -0.887611 -1.128206 24 6 0 3.944256 -0.567406 0.492917 25 6 0 -2.680152 3.741455 -0.342037 26 6 0 5.121803 -0.587438 1.254850 27 6 0 4.012611 -0.151120 -0.844352 28 6 0 6.331132 -0.200127 0.703353 29 6 0 5.217120 0.237839 -1.407397 30 6 0 6.385656 0.216251 -0.634580 31 6 0 7.631347 0.616187 -1.208092 32 1 0 -1.529121 -2.009813 1.028741 33 1 0 -0.369376 1.031721 1.173177 34 1 0 -1.842815 0.403427 1.948693 35 1 0 -0.146160 -2.103324 -1.697961 36 1 0 -1.793755 -2.677169 -1.363987 37 1 0 -0.405016 -3.482858 -0.612507 38 1 0 -1.058669 1.234944 -1.317585 39 1 0 -2.798054 0.078668 -2.523530 40 1 0 -5.985816 -1.448940 0.941713 41 1 0 -5.195618 -0.296131 -3.123578 42 1 0 -3.545622 2.261276 2.298625 43 1 0 3.084230 -1.338173 3.204183 44 1 0 -2.700310 4.504354 -1.108244 45 1 0 5.100796 -0.913889 2.289311 46 1 0 3.102751 -0.136587 -1.433737 47 1 0 7.236245 -0.220204 1.300846 48 1 0 5.259479 0.559724 -2.442532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600760 4.267208 6.291881 0.000000 5 N 5.063937 3.606527 6.180723 2.932412 0.000000 6 N 2.560063 5.330490 8.709493 3.119720 4.806290 7 N 5.921056 4.728924 6.523126 2.774725 1.349457 8 N 7.144547 4.951835 6.341171 4.780279 2.188015 9 N 9.346243 12.843672 15.778282 9.539593 11.090191 10 C 3.853423 2.894129 5.668429 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661501 2.958340 6.378667 2.405043 1.447931 13 C 5.010268 2.369735 4.135110 2.417387 2.906182 14 C 3.915809 4.088314 6.376611 2.815841 5.020146 15 C 1.747397 4.142899 7.830639 3.016975 4.300897 16 C 5.223969 1.350692 3.588875 3.734327 3.462165 17 C 6.250050 3.613555 3.610100 2.744754 3.652471 18 C 2.535535 6.252696 9.966287 4.387395 5.651926 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395901 4.108364 2.353352 4.133426 4.649721 21 C 5.945886 3.797042 6.067248 4.199743 1.341055 22 C 1.710911 6.002583 10.142559 5.127374 5.861574 23 C 7.490146 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631327 11.124447 5.184326 6.609324 25 C 7.062628 5.355857 6.576085 4.014754 2.087749 26 C 4.699993 8.716137 12.426201 6.546956 7.726540 27 C 4.971361 8.063141 11.067911 4.911060 6.703295 28 C 6.074221 9.991927 13.530334 7.470691 8.748317 29 C 6.288587 9.425747 12.288800 6.081312 7.855622 30 C 6.761533 10.315663 13.472687 7.274631 8.810172 31 C 8.186047 11.705962 14.731986 8.500258 10.048541 32 H 2.768402 2.334404 6.068547 3.302691 4.099463 33 H 3.267962 3.890441 7.435181 2.589533 2.072515 34 H 3.397273 2.305131 6.347017 3.353151 2.058671 35 H 4.379799 4.946720 6.931619 2.527982 5.188052 36 H 4.785279 3.898738 5.440781 3.102749 5.164744 37 H 3.825537 4.595560 7.061006 3.845090 5.932526 38 H 5.197535 4.597215 6.382298 0.976513 2.439876 39 H 6.458066 4.490934 4.495786 2.323011 3.850845 40 H 6.934186 2.570190 2.607899 5.836986 5.203043 41 H 8.351359 5.192241 2.596606 4.754069 5.446151 42 H 5.850902 3.421823 6.093929 4.874067 2.130738 43 H 2.446361 6.812725 11.102062 6.171095 6.684076 44 H 7.997359 6.357252 7.067210 4.608913 3.128953 45 H 4.430975 8.685647 12.661438 7.039081 7.961146 46 H 4.901272 7.447958 10.147260 3.990748 6.060015 47 H 6.773856 10.846974 14.522288 8.507021 9.648030 48 H 7.112383 9.906919 12.410776 6.241903 8.171177 6 7 8 9 10 6 N 0.000000 7 N 5.087372 0.000000 8 N 6.958256 2.252903 0.000000 9 N 7.607399 10.698854 12.696987 0.000000 10 C 3.226937 2.969655 4.486857 10.377536 0.000000 11 C 2.493709 4.447934 5.928601 10.043732 1.559976 12 C 3.579288 2.425268 3.605171 10.428691 1.545785 13 C 4.666535 3.410018 4.383514 11.818162 1.533410 14 C 3.019465 5.376204 7.008326 10.088746 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517288 4.294069 4.653275 12.918555 2.574774 17 C 5.492394 3.693143 4.701721 12.209590 2.546597 18 C 1.376308 5.984722 7.752672 6.861463 4.433728 19 C 6.846918 5.213874 5.196276 14.214292 3.864318 20 C 6.827357 4.717728 5.237471 13.562340 3.841697 21 C 6.052022 2.196928 1.323246 12.283134 3.593647 22 C 2.313832 6.462454 7.935156 7.769897 4.806100 23 C 7.389035 5.365671 5.447589 14.484117 4.329446 24 C 2.452421 6.704208 8.605421 5.392099 5.544182 25 C 6.396823 1.322826 1.352472 11.742155 4.116342 26 C 3.741543 7.872262 9.663218 4.830549 6.828221 27 C 2.828035 6.526568 8.607526 4.831675 5.610378 28 C 4.875573 8.735126 10.594064 3.509015 7.928360 29 C 4.212724 7.539491 9.636916 3.509858 6.902658 30 C 5.068657 8.590342 10.586174 2.591064 7.965395 31 C 6.463134 9.723969 11.726102 1.162565 9.283278 32 H 3.327852 4.960026 6.081279 10.933323 2.142473 33 H 2.963558 2.729713 4.163201 9.454138 2.159293 34 H 4.058853 3.300632 3.916767 11.109311 2.193480 35 H 2.788121 5.285240 7.158647 9.303909 2.827149 36 H 4.057267 5.498996 6.957693 11.052906 2.764283 37 H 3.253071 6.381035 7.968075 10.129818 3.498754 38 H 3.782608 1.922947 4.052168 9.714915 1.932041 39 H 5.264604 3.544453 4.943674 11.507197 2.708018 40 H 7.579329 6.049205 5.749358 15.054188 4.727129 41 H 7.569098 5.295113 5.825790 13.971493 4.711786 42 H 6.403043 3.226026 2.152160 12.889681 4.002480 43 H 3.357720 7.319620 8.675940 7.741092 5.824841 44 H 7.100269 2.102367 2.149252 11.905216 4.950400 45 H 4.105075 8.271978 9.904585 5.631900 7.116534 46 H 2.446775 5.797007 7.957773 5.651584 4.833294 47 H 5.842284 9.677963 11.460554 3.491130 8.905621 48 H 4.842184 7.688984 9.846789 3.492782 7.233103 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818041 4.486173 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671854 4.444991 5.903708 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836795 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894824 2.531137 3.606642 6.109612 5.429634 22 C 3.911152 4.572700 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524921 24 C 4.937105 5.568926 7.040527 5.325684 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166606 6.699130 8.332872 6.603252 4.727328 27 C 5.217125 5.830222 7.057449 5.365839 4.119315 28 C 7.357799 7.829659 9.436955 7.676786 5.974431 29 C 6.579115 7.097705 8.327171 6.637383 5.504342 30 C 7.539898 8.008569 9.439475 7.696278 6.304057 31 C 8.914087 9.331463 10.738673 9.001607 7.714350 32 H 1.094437 2.813848 2.631897 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578108 34 H 2.761835 1.089980 2.830704 4.230453 3.120610 35 H 2.164542 4.181930 3.539030 1.090978 2.742199 36 H 2.170719 4.235408 2.693892 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758319 3.870535 2.129939 3.639794 4.941121 40 H 5.146287 5.084519 3.426270 5.612967 6.464294 41 H 5.626457 5.709688 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915531 6.385463 5.613512 43 H 4.945539 5.449201 7.188813 5.796477 3.496613 44 H 6.481074 4.457462 5.009886 7.274360 6.979282 45 H 6.353318 6.867816 8.598592 6.913343 4.857719 46 H 4.563705 5.238424 6.214096 4.601179 3.711198 47 H 8.297508 8.728297 10.419841 8.653581 6.871322 48 H 7.042612 7.535641 8.578732 6.964259 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812396 0.000000 19 C 1.384575 2.782637 7.996999 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738758 4.286963 6.822393 4.495996 4.968144 22 C 6.654565 7.289048 1.372883 8.007194 8.555289 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913194 7.792712 1.469597 9.263349 9.160906 25 C 4.872963 4.317711 7.249486 5.538847 5.043197 26 C 9.123296 9.148823 2.509597 10.488296 10.514152 27 C 8.115611 7.575805 2.480454 9.415118 8.945836 28 C 10.319256 10.143257 3.778283 11.676395 11.521163 29 C 9.436346 8.743976 3.759877 10.718603 10.103333 30 C 10.464991 9.967254 4.270428 11.786443 11.340184 31 C 11.810372 11.184781 5.698907 13.117178 12.547713 32 H 2.737015 3.852673 4.305994 3.966693 4.819044 33 H 4.135343 4.487779 3.623224 5.466240 5.743388 34 H 2.891723 4.125677 4.780402 4.168582 5.119714 35 H 4.551925 3.838214 4.086939 5.570421 4.988460 36 H 3.353740 2.998932 5.341285 4.134713 3.840107 37 H 4.532376 4.627628 4.294388 5.493420 5.571663 38 H 4.015976 2.897299 4.925027 5.070324 4.216759 39 H 3.351530 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866010 8.649053 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668793 4.780925 7.095499 4.354106 5.341672 43 H 7.573029 8.328269 2.219346 8.915063 9.581337 44 H 5.759225 4.866041 7.954525 6.319972 5.496430 45 H 9.244671 9.539155 2.743430 10.612908 10.879275 46 H 7.354787 6.618029 2.667357 8.608608 7.975707 47 H 11.249564 11.172434 4.654134 12.615843 12.549382 48 H 9.777744 8.828081 4.627650 11.004664 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037194 8.844631 0.000000 24 C 7.818889 2.537354 9.797082 0.000000 25 C 2.088739 7.657307 5.589386 7.946459 0.000000 26 C 8.862933 3.025482 11.097316 1.402697 9.064208 27 C 7.984737 3.773956 9.757054 1.402233 7.758707 28 C 9.902620 4.408293 12.201453 2.424119 9.891013 29 C 9.122098 4.955588 10.990924 2.424830 8.705011 30 C 10.024517 5.215436 12.158400 2.801036 9.731470 31 C 11.252023 6.620272 13.428518 4.229535 10.809457 32 H 4.930824 4.211480 4.838607 5.685552 6.023370 33 H 3.202864 3.816505 6.126076 4.650524 3.870170 34 H 2.644789 4.594468 5.109625 6.045824 4.134127 35 H 6.391990 4.863348 5.725935 4.887790 6.513148 36 H 6.129250 5.779496 4.314441 6.389363 6.559636 37 H 6.991319 4.636318 5.930453 5.351447 7.578925 38 H 3.677035 5.657193 5.118489 5.617440 3.140621 39 H 4.676559 7.271157 3.372597 7.414520 4.264836 40 H 5.005810 8.508709 2.162030 9.979220 6.286146 41 H 5.754873 9.427747 2.144408 9.833104 5.510594 42 H 1.081211 6.934984 5.133602 8.207332 3.148502 43 H 7.603477 1.080668 9.816030 2.946979 8.462056 44 H 3.134424 8.477091 6.176307 8.510977 1.081432 45 H 9.013413 2.728762 11.340490 2.164409 9.441365 46 H 7.380087 4.038004 8.852424 2.146097 7.047906 47 H 10.755462 5.068600 13.191468 3.407417 10.804108 48 H 9.450380 5.897570 11.144765 3.408387 8.807567 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805076 6.137916 8.072448 7.516547 8.388426 33 H 5.725504 4.967026 6.828981 6.204720 7.040130 34 H 7.068885 6.511116 8.290269 7.818788 8.626475 35 H 6.226430 4.672807 7.165457 5.859202 7.012548 36 H 7.684414 6.353332 8.742048 7.592860 8.706703 37 H 6.512772 5.538019 7.608120 6.788509 7.732859 38 H 6.938064 5.278541 7.794406 6.355140 7.544680 39 H 8.800227 7.018376 9.686719 8.094079 9.376971 40 H 11.145377 10.239282 12.382388 11.570191 12.582165 41 H 11.211810 9.487222 12.145805 10.566718 11.856794 42 H 9.183076 8.533747 10.303090 9.727001 10.555382 43 H 2.918082 4.319910 4.253430 5.319747 5.296390 44 H 9.627877 8.173517 10.343160 8.998797 10.058178 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357910 3.258343 0.000000 34 H 9.988508 2.601623 1.779663 0.000000 35 H 8.253806 3.058795 4.256967 4.739253 0.000000 36 H 9.985141 2.498108 4.714014 4.523973 1.776346 37 H 9.041018 2.475313 4.855035 4.871368 1.774353 38 H 8.712704 4.031751 2.592358 3.460473 3.481580 39 H 10.525764 4.311678 4.524648 4.584618 3.532025 40 H 13.939638 4.492692 6.144238 4.648626 6.441869 41 H 13.001248 5.798419 6.596811 6.120343 5.549357 42 H 11.829117 4.890918 3.587057 2.544328 6.824864 43 H 6.630532 5.144576 4.654973 5.374496 5.920464 44 H 11.039517 6.955053 4.764170 5.186305 7.108647 45 H 4.580027 6.837096 5.912185 7.075668 6.696539 46 H 4.596277 5.570189 4.496288 6.015901 3.807005 47 H 2.674027 8.950329 7.709026 9.123484 8.187728 48 H 2.674470 8.045952 6.706724 8.351639 6.071832 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814775 0.000000 39 H 3.154012 4.697138 2.411792 0.000000 40 H 4.939451 6.139850 6.048507 4.950083 0.000000 41 H 4.509787 6.277784 4.766567 2.499769 4.298833 42 H 6.393122 7.164717 4.507246 5.345635 4.643432 43 H 6.815851 5.598360 6.650633 8.331591 9.348624 44 H 7.243033 8.325244 3.664403 4.647504 7.102013 45 H 7.999410 6.733061 7.454273 9.302711 11.181022 46 H 5.516810 4.916947 4.383149 6.004455 9.485097 47 H 9.730309 8.526119 8.819253 10.742548 13.283888 48 H 7.835103 7.195690 6.452939 8.072287 11.914046 41 42 43 44 45 41 H 0.000000 42 H 6.217966 0.000000 43 H 10.472932 7.598092 0.000000 44 H 5.773456 4.165658 9.284021 0.000000 45 H 11.648911 9.210988 2.254671 10.087517 0.000000 46 H 8.470180 7.992567 4.791080 7.437727 4.296216 47 H 13.195928 11.108644 4.702316 11.263227 2.453245 48 H 10.512154 10.144144 6.341854 8.983244 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0625081 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1495627235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1630 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2311 1073. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002973 -0.000002089 2 9 0.000000419 -0.000002122 -0.000000389 3 9 -0.000000296 0.000001384 0.000000445 4 8 -0.000000289 0.000001341 0.000000594 5 7 -0.000000001 -0.000000890 0.000002950 6 7 0.000000119 -0.000000234 -0.000001462 7 7 -0.000000119 0.000000344 0.000003581 8 7 0.000000032 -0.000001017 0.000005207 9 7 -0.000000424 0.000002170 -0.000000789 10 6 0.000000006 0.000000063 0.000000220 11 6 0.000000095 -0.000000346 -0.000001473 12 6 0.000000222 -0.000001220 0.000001336 13 6 -0.000000124 0.000000427 0.000000175 14 6 -0.000000121 0.000000981 -0.000002619 15 6 0.000000245 -0.000000993 -0.000001490 16 6 0.000000102 -0.000000703 0.000000039 17 6 -0.000000353 0.000001883 0.000000657 18 6 0.000000171 -0.000001193 -0.000001643 19 6 0.000000138 -0.000000392 0.000000087 20 6 -0.000000496 0.000002226 0.000000678 21 6 0.000000266 -0.000001700 0.000003852 22 6 0.000000609 -0.000002619 -0.000001858 23 6 -0.000000227 0.000001098 0.000000332 24 6 0.000000203 -0.000000452 -0.000001420 25 6 -0.000000204 0.000000293 0.000005003 26 6 0.000000355 -0.000001295 -0.000001729 27 6 -0.000000187 0.000001102 -0.000001051 28 6 0.000000146 -0.000000636 -0.000001566 29 6 -0.000000283 0.000001766 -0.000000790 30 6 -0.000000146 0.000000921 -0.000001142 31 6 -0.000000339 0.000001582 -0.000000894 32 1 0.000000322 -0.000001238 -0.000001852 33 1 0.000000235 -0.000001370 0.000001373 34 1 0.000000429 -0.000002313 0.000000966 35 1 -0.000000318 0.000001915 -0.000002264 36 1 -0.000000213 0.000001486 -0.000002545 37 1 -0.000000035 0.000000669 -0.000003783 38 1 -0.000000343 0.000001471 0.000001755 39 1 -0.000000564 0.000002764 0.000000833 40 1 0.000000250 -0.000001295 -0.000000200 41 1 -0.000000704 0.000003375 0.000000931 42 1 0.000000460 -0.000002734 0.000003449 43 1 0.000000781 -0.000003586 -0.000002134 44 1 -0.000000392 0.000001158 0.000005843 45 1 0.000000546 -0.000002485 -0.000002111 46 1 -0.000000323 0.000001725 -0.000000759 47 1 0.000000306 -0.000001287 -0.000001799 48 1 -0.000000580 0.000002948 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000001598 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 0.000000021 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -4.09D-11 DEPred=-4.33D-12 R= 9.45D+00 Trust test= 9.45D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.00031035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 -0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 -0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 -0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 -0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13423 -0.00000 0.00000 -0.00001 -0.00001 3.13422 D5 -2.80787 -0.00000 0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 0.00000 0.00000 0.00000 0.00000 1.39388 D8 3.10425 0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 0.00000 0.00000 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0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.106180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702356 2.570465 2 9 0 -3.564995 -1.114169 1.737629 3 9 0 -6.999102 -1.095555 -1.435136 4 8 0 -0.862146 0.280402 -1.255504 5 7 0 -2.126940 2.034444 0.725072 6 7 0 1.548477 -1.023543 0.234883 7 7 0 -1.823584 2.734429 -0.388046 8 7 0 -3.505487 3.733561 0.729321 9 7 0 8.645247 0.941895 -1.674417 10 6 0 -1.552604 -0.212122 -0.136558 11 6 0 -0.885706 -1.564384 0.263640 12 6 0 -1.427505 0.802195 1.023166 13 6 0 -3.028602 -0.454412 -0.474304 14 6 0 -0.803195 -2.516053 -0.930991 15 6 0 0.477799 -1.384755 0.873807 16 6 0 -3.962325 -0.889769 0.466353 17 6 0 -3.505771 -0.248699 -1.770252 18 6 0 2.649113 -0.969167 1.059424 19 6 0 -5.297605 -1.112376 0.175631 20 6 0 -4.837417 -0.458851 -2.113365 21 6 0 -3.131499 2.640545 1.374634 22 6 0 2.401408 -1.305553 2.367206 23 6 0 -5.712471 -0.887609 -1.128189 24 6 0 3.944250 -0.567406 0.492922 25 6 0 -2.680126 3.741451 -0.342078 26 6 0 5.121809 -0.587505 1.254834 27 6 0 4.012590 -0.151041 -0.844324 28 6 0 6.331135 -0.200179 0.703342 29 6 0 5.217096 0.237933 -1.407364 30 6 0 6.385643 0.216280 -0.634567 31 6 0 7.631332 0.616231 -1.208074 32 1 0 -1.529127 -2.009813 1.028751 33 1 0 -0.369362 1.031717 1.173154 34 1 0 -1.842803 0.403439 1.948680 35 1 0 -0.146164 -2.103356 -1.697949 36 1 0 -1.793763 -2.677187 -1.363974 37 1 0 -0.405032 -3.482879 -0.612484 38 1 0 -1.058665 1.234918 -1.317609 39 1 0 -2.798059 0.078636 -2.523535 40 1 0 -5.985818 -1.448913 0.941737 41 1 0 -5.195629 -0.296156 -3.123570 42 1 0 -3.545589 2.261309 2.298607 43 1 0 3.084231 -1.338193 3.204183 44 1 0 -2.700283 4.504341 -1.108294 45 1 0 5.100812 -0.914024 2.289274 46 1 0 3.102720 -0.136458 -1.433693 47 1 0 7.236258 -0.220308 1.300818 48 1 0 5.259444 0.559880 -2.442481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433437 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600772 4.267208 6.291880 0.000000 5 N 5.063957 3.606527 6.180724 2.932413 0.000000 6 N 2.560063 5.330484 8.709492 3.119716 4.806273 7 N 5.921077 4.728923 6.523125 2.774725 1.349457 8 N 7.144566 4.951839 6.341181 4.780281 2.188015 9 N 9.346242 12.843655 15.778280 9.539580 11.090141 10 C 3.853432 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661519 2.958339 6.378667 2.405043 1.447931 13 C 5.010273 2.369735 4.135110 2.417387 2.906183 14 C 3.915800 4.088319 6.376616 2.815838 5.020146 15 C 1.747397 4.142896 7.830639 3.016979 4.300896 16 C 5.223971 1.350692 3.588875 3.734327 3.462166 17 C 6.250054 3.613555 3.610100 2.744753 3.652473 18 C 2.535535 6.252690 9.966286 4.387397 5.651915 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945904 3.797046 6.067257 4.199745 1.341055 22 C 1.710911 6.002580 10.142559 5.127384 5.861580 23 C 7.490146 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631317 11.124446 5.184323 6.609301 25 C 7.062648 5.355858 6.576089 4.014755 2.087749 26 C 4.699993 8.716136 12.426203 6.546966 7.726553 27 C 4.971360 8.063119 11.067905 4.911034 6.703221 28 C 6.074220 9.991922 13.530336 7.470697 8.748316 29 C 6.288586 9.425725 12.288794 6.081287 7.855546 30 C 6.761532 10.315649 13.472684 7.274622 8.810131 31 C 8.186046 11.705946 14.731984 8.500246 10.048494 32 H 2.768400 2.334405 6.068544 3.302691 4.099465 33 H 3.267984 3.890441 7.435181 2.589534 2.072515 34 H 3.397289 2.305130 6.347016 3.353151 2.058671 35 H 4.379790 4.946726 6.931630 2.527982 5.188053 36 H 4.785272 3.898747 5.440788 3.102742 5.164744 37 H 3.825521 4.595562 7.061008 3.845089 5.932527 38 H 5.197551 4.597214 6.382297 0.976513 2.439876 39 H 6.458072 4.490934 4.495786 2.323010 3.850848 40 H 6.934185 2.570191 2.607898 5.836987 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446153 42 H 5.850918 3.421830 6.093942 4.874070 2.130738 43 H 2.446363 6.812722 11.102061 6.171106 6.684084 44 H 7.997380 6.357253 7.067214 4.608914 3.128953 45 H 4.430974 8.685654 12.661442 7.039103 7.961193 46 H 4.901271 7.447928 10.147250 3.990700 6.059903 47 H 6.773856 10.846975 14.522292 8.507034 9.648050 48 H 7.112381 9.906890 12.410767 6.241865 8.171070 6 7 8 9 10 6 N 0.000000 7 N 5.087357 0.000000 8 N 6.958237 2.252903 0.000000 9 N 7.607399 10.698802 12.696917 0.000000 10 C 3.226930 2.969654 4.486860 10.377521 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579271 2.425268 3.605171 10.428653 1.545785 13 C 4.666531 3.410018 4.383520 11.818151 1.533410 14 C 3.019472 5.376202 7.008330 10.088764 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517283 4.294068 4.653281 12.918543 2.574774 17 C 5.492393 3.693143 4.701730 12.209584 2.546597 18 C 1.376308 5.984715 7.752659 6.861463 4.433725 19 C 6.846915 5.213872 5.196284 14.214283 3.864318 20 C 6.827356 4.717727 5.237482 13.562337 3.841697 21 C 6.052004 2.196928 1.323246 12.283072 3.593650 22 C 2.313833 6.462464 7.935160 7.769895 4.806105 23 C 7.389033 5.365670 5.447599 14.484113 4.329446 24 C 2.452421 6.704188 8.605393 5.392099 5.544175 25 C 6.396807 1.322826 1.352472 11.742092 4.116344 26 C 3.741541 7.872280 9.663230 4.830548 6.828226 27 C 2.828038 6.526489 8.607437 4.831674 5.610352 28 C 4.875571 8.735130 10.594060 3.509015 7.928361 29 C 4.212727 7.539409 9.636820 3.509857 6.902633 30 C 5.068657 8.590301 10.586119 2.591064 7.965382 31 C 6.463134 9.723921 11.726039 1.162565 9.283264 32 H 3.327853 4.960026 6.081283 10.933325 2.142472 33 H 2.963537 2.729714 4.163200 9.454095 2.159293 34 H 4.058837 3.300632 3.916767 11.109274 2.193479 35 H 2.788125 5.285240 7.158652 9.303925 2.827151 36 H 4.057271 5.498992 6.957698 11.052921 2.764281 37 H 3.253085 6.381034 7.968078 10.129851 3.498754 38 H 3.782601 1.922946 4.052170 9.714889 1.932041 39 H 5.264604 3.544454 4.943683 11.507193 2.708017 40 H 7.579326 6.049204 5.749365 15.054178 4.727130 41 H 7.569099 5.295113 5.825802 13.971494 4.711786 42 H 6.403024 3.226026 2.152159 12.889618 4.002484 43 H 3.357720 7.319632 8.675945 7.741087 5.824846 44 H 7.100253 2.102367 2.149253 11.905149 4.950401 45 H 4.105070 8.272033 9.904640 5.631900 7.116550 46 H 2.446781 5.796883 7.957643 5.651584 4.833252 47 H 5.842282 9.677989 11.460575 3.491130 8.905628 48 H 4.842187 7.688866 9.846654 3.492781 7.233067 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568261 3.636860 1.396242 3.626179 4.914317 18 C 3.671853 4.444981 5.903706 4.274698 2.218507 19 C 4.435866 4.400179 2.450247 4.836801 5.823825 20 C 4.742191 4.801621 2.440974 4.680282 6.167011 21 C 4.894826 2.531137 3.606649 6.109616 5.429631 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083768 2.796136 5.176070 6.524920 24 C 4.937105 5.568906 7.040522 5.325691 3.581817 25 C 5.633713 3.474503 4.212385 6.559424 6.142382 26 C 6.166603 6.699138 8.332876 6.603242 4.727326 27 C 5.217128 5.830164 7.057431 5.365872 4.119317 28 C 7.357798 7.829657 9.436957 7.676782 5.974430 29 C 6.579119 7.097647 8.327153 6.637415 5.504344 30 C 7.539899 8.008537 9.439467 7.696292 6.304057 31 C 8.914088 9.331427 10.738663 9.001623 7.714350 32 H 1.094437 2.813850 2.631895 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147567 2.578105 34 H 2.761834 1.089980 2.830703 4.230452 3.120606 35 H 2.164542 4.181929 3.539036 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718562 38 H 3.219683 2.408841 2.728673 3.779488 3.745092 39 H 3.758318 3.870535 2.129938 3.639793 4.941123 40 H 5.146288 5.084519 3.426270 5.612973 6.464292 41 H 5.626457 5.709689 3.426319 5.387840 7.025087 42 H 5.084486 2.870895 3.915540 6.385469 5.613509 43 H 4.945540 5.449208 7.188815 5.796473 3.496614 44 H 6.481074 4.457462 5.009888 7.274361 6.979283 45 H 6.353312 6.867851 8.598604 6.913314 4.857714 46 H 4.563711 5.238336 6.214067 4.601234 3.711201 47 H 8.297505 8.728310 10.419847 8.653567 6.871320 48 H 7.042617 7.535563 8.578707 6.964306 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.638460 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738765 4.286971 6.822379 4.496003 4.968153 22 C 6.654564 7.289052 1.372883 8.007193 8.555292 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913188 7.792711 1.469597 9.263344 9.160905 25 C 4.872965 4.317716 7.249477 5.538850 5.043203 26 C 9.123297 9.148829 2.509596 10.488296 10.514157 27 C 8.115593 7.575793 2.480455 9.415105 8.945828 28 C 10.319254 10.143261 3.778283 11.676394 11.521167 29 C 9.436329 8.743965 3.759877 10.718589 10.103325 30 C 10.464981 9.967250 4.270427 11.786435 11.340182 31 C 11.810360 11.184776 5.698906 13.117169 12.547711 32 H 2.737013 3.852669 4.305993 3.966691 4.819041 33 H 4.135343 4.487780 3.623211 5.466239 5.743389 34 H 2.891722 4.125677 4.780390 4.168580 5.119714 35 H 4.551932 3.838221 4.086938 5.570430 4.988470 36 H 3.353747 2.998931 5.341287 4.134722 3.840108 37 H 4.532378 4.627627 4.294395 5.493422 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603573 3.866747 2.148514 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.842000 2.165488 8.915736 3.400197 1.084112 42 H 3.668803 4.780935 7.095483 4.354118 5.341684 43 H 7.573028 8.328273 2.219346 8.915061 9.581340 44 H 5.759226 4.866045 7.954516 6.319973 5.496434 45 H 9.244679 9.539166 2.743429 10.612913 10.879284 46 H 7.354761 6.618008 2.667358 8.608589 7.975692 47 H 11.249568 11.172443 4.654134 12.615846 12.549390 48 H 9.777720 8.828062 4.627650 11.004646 10.153459 21 22 23 24 25 21 C 0.000000 22 C 6.868039 0.000000 23 C 5.037203 8.844631 0.000000 24 C 7.818861 2.537353 9.797080 0.000000 25 C 2.088739 7.657315 5.589390 7.946435 0.000000 26 C 8.862942 3.025482 11.097319 1.402697 9.064225 27 C 7.984656 3.773954 9.757045 1.402233 7.758620 28 C 9.902615 4.408293 12.201455 2.424119 9.891014 29 C 9.122012 4.955586 10.990915 2.424830 8.704918 30 C 10.024467 5.215434 12.158396 2.801036 9.731421 31 C 11.251966 6.620270 13.428514 4.229534 10.809399 32 H 4.930827 4.211479 4.838605 5.685552 6.023372 33 H 3.202862 3.816511 6.126076 4.650500 3.870170 34 H 2.644789 4.594469 5.109625 6.045804 4.134127 35 H 6.391994 4.863342 5.725945 4.887795 6.513150 36 H 6.129256 5.779494 4.314447 6.389368 6.559635 37 H 6.991322 4.636314 5.930455 5.351463 7.578926 38 H 3.677036 5.657204 5.118488 5.617432 3.140621 39 H 4.676567 7.271162 3.372597 7.414520 4.264842 40 H 5.005817 8.508706 2.162030 9.979215 6.286148 41 H 5.754883 9.427750 2.144408 9.833105 5.510600 42 H 1.081211 6.934983 5.133614 8.207302 3.148501 43 H 7.603480 1.080668 9.816030 2.946978 8.462066 44 H 3.134424 8.477101 6.176310 8.510954 1.081432 45 H 9.013461 2.728764 11.340496 2.164408 9.441423 46 H 7.379968 4.038001 8.852409 2.146097 7.047773 47 H 10.755478 5.068601 13.191473 3.407417 10.804134 48 H 9.450262 5.897567 11.144752 3.408387 8.807432 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072446 7.516552 8.388427 33 H 5.725514 4.966954 6.828978 6.204650 7.040092 34 H 7.068890 6.511063 8.290264 7.818734 8.626443 35 H 6.226417 4.672841 7.165450 5.859235 7.012560 36 H 7.684404 6.353360 8.742044 7.592889 8.706715 37 H 6.512759 5.538075 7.608118 6.788564 7.732887 38 H 6.938079 5.278494 7.794413 6.355093 7.544660 39 H 8.800235 7.018365 9.686726 8.094068 9.376969 40 H 11.145376 10.239269 12.382386 11.570177 12.582156 41 H 11.211816 9.487218 12.145811 10.566714 11.856795 42 H 9.183081 8.533669 10.303080 9.726917 10.555332 43 H 2.918084 4.319906 4.253430 5.319742 5.296386 44 H 9.627897 8.173428 10.343164 8.998699 10.058128 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357869 3.258345 0.000000 34 H 9.988473 2.601624 1.779663 0.000000 35 H 8.253821 3.058795 4.256963 4.739252 0.000000 36 H 9.985155 2.498109 4.714011 4.523974 1.776346 37 H 9.041049 2.475311 4.855034 4.871367 1.774353 38 H 8.712681 4.031751 2.592360 3.460473 3.481579 39 H 10.525761 4.311675 4.524649 4.584618 3.532030 40 H 13.939629 4.492691 6.144238 4.648625 6.441878 41 H 13.001249 5.798415 6.596812 6.120343 5.549366 42 H 11.829059 4.890924 3.587054 2.544329 6.824870 43 H 6.630528 5.144575 4.654982 5.374499 5.920458 44 H 11.039457 6.955054 4.764171 5.186305 7.108649 45 H 4.580028 6.837088 5.912228 7.075698 6.696508 46 H 4.596277 5.570197 4.496180 6.015824 3.807068 47 H 2.674027 8.950326 7.709041 9.123494 8.187712 48 H 2.674470 8.045960 6.706631 8.351567 6.071882 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980840 4.814774 0.000000 39 H 3.154006 4.697136 2.411792 0.000000 40 H 4.939461 6.139853 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766566 2.499770 4.298833 42 H 6.393131 7.164722 4.507248 5.345644 4.643443 43 H 6.815849 5.598355 6.650645 8.331596 9.348621 44 H 7.243031 8.325245 3.664403 4.647509 7.102014 45 H 7.999383 6.733018 7.454308 9.302724 11.181025 46 H 5.516857 4.917036 4.383066 6.004433 9.485079 47 H 9.730296 8.526101 8.819273 10.742559 13.283889 48 H 7.835146 7.195767 6.452868 8.072269 11.914029 41 42 43 44 45 41 H 0.000000 42 H 6.217979 0.000000 43 H 10.472935 7.598092 0.000000 44 H 5.773462 4.165658 9.284033 0.000000 45 H 11.648920 9.211031 2.254679 10.087579 0.000000 46 H 8.470170 7.992456 4.791075 7.437590 4.296215 47 H 13.195937 11.108656 4.702318 11.263258 2.453246 48 H 10.512146 10.144031 6.341848 8.983100 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500045437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3208 614. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002876 -0.000001872 2 9 0.000000472 -0.000002141 -0.000000251 3 9 -0.000000275 0.000001398 0.000000423 4 8 -0.000000285 0.000001416 0.000000661 5 7 0.000000061 -0.000000982 0.000003110 6 7 0.000000074 -0.000000235 -0.000001440 7 7 -0.000000102 0.000000419 0.000003526 8 7 0.000000118 -0.000001134 0.000005259 9 7 -0.000000370 0.000002163 -0.000000799 10 6 -0.000000121 0.000000095 0.000000188 11 6 0.000000074 -0.000000363 -0.000001587 12 6 0.000000241 -0.000001387 0.000001328 13 6 -0.000000043 0.000000406 0.000000455 14 6 -0.000000139 0.000001081 -0.000002564 15 6 0.000000236 -0.000001034 -0.000001705 16 6 0.000000149 -0.000000620 -0.000000287 17 6 -0.000000391 0.000001886 0.000000620 18 6 0.000000404 -0.000001099 -0.000001538 19 6 0.000000008 -0.000000400 -0.000000049 20 6 -0.000000429 0.000002249 0.000000645 21 6 0.000000103 -0.000001548 0.000003739 22 6 0.000000505 -0.000002709 -0.000002000 23 6 -0.000000242 0.000001025 0.000000552 24 6 0.000000077 -0.000000460 -0.000001477 25 6 -0.000000258 0.000000375 0.000004926 26 6 0.000000236 -0.000001280 -0.000001734 27 6 -0.000000177 0.000001021 -0.000000904 28 6 0.000000219 -0.000000561 -0.000001668 29 6 -0.000000267 0.000001737 -0.000000816 30 6 -0.000000088 0.000000915 -0.000001094 31 6 -0.000000414 0.000001580 -0.000000894 32 1 0.000000281 -0.000001271 -0.000001830 33 1 0.000000258 -0.000001366 0.000001351 34 1 0.000000443 -0.000002285 0.000000984 35 1 -0.000000322 0.000001896 -0.000002263 36 1 -0.000000216 0.000001464 -0.000002551 37 1 -0.000000006 0.000000649 -0.000003790 38 1 -0.000000334 0.000001431 0.000001749 39 1 -0.000000592 0.000002779 0.000000800 40 1 0.000000290 -0.000001288 -0.000000202 41 1 -0.000000698 0.000003382 0.000000935 42 1 0.000000497 -0.000002784 0.000003441 43 1 0.000000751 -0.000003585 -0.000002142 44 1 -0.000000391 0.000001150 0.000005866 45 1 0.000000558 -0.000002459 -0.000002094 46 1 -0.000000330 0.000001700 -0.000000771 47 1 0.000000287 -0.000001265 -0.000001792 48 1 -0.000000571 0.000002914 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000041 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= -4.55D-12 DEPred=-1.11D-11 R= 4.11D-01 Trust test= 4.11D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.30545833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36575 0.63425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 0.00000 -0.00000 1.84534 R7 2.55011 0.00000 -0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 -0.00000 0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 -0.00000 0.00000 0.00000 2.49978 R13 2.50057 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0.00000 2.04880 R32 2.59437 -0.00000 -0.00000 0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 -0.00000 0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 -0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 -0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 -0.00000 -0.00000 2.64777 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.048202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702338 2.570465 2 9 0 -3.564997 -1.114182 1.737622 3 9 0 -6.999096 -1.095560 -1.435152 4 8 0 -0.862145 0.280420 -1.255494 5 7 0 -2.126953 2.034442 0.725090 6 7 0 1.548481 -1.023540 0.234880 7 7 0 -1.823596 2.734438 -0.388021 8 7 0 -3.505512 3.733550 0.729344 9 7 0 8.645260 0.941855 -1.674431 10 6 0 -1.552605 -0.212115 -0.136554 11 6 0 -0.885703 -1.564377 0.263636 12 6 0 -1.427513 0.802196 1.023177 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803189 -2.516039 -0.931000 15 6 0 0.477802 -1.384746 0.873805 16 6 0 -3.962325 -0.889775 0.466346 17 6 0 -3.505768 -0.248687 -1.770253 18 6 0 2.649116 -0.969159 1.059423 19 6 0 -5.297604 -1.112386 0.175619 20 6 0 -4.837412 -0.458841 -2.113371 21 6 0 -3.131520 2.640532 1.374651 22 6 0 2.401409 -1.305538 2.367206 23 6 0 -5.712467 -0.887611 -1.128200 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680145 3.741454 -0.342051 26 6 0 5.121806 -0.587463 1.254844 27 6 0 4.012604 -0.151091 -0.844342 28 6 0 6.331133 -0.200147 0.703349 29 6 0 5.217113 0.237872 -1.407386 30 6 0 6.385652 0.216260 -0.634576 31 6 0 7.631342 0.616200 -1.208086 32 1 0 -1.529123 -2.009812 1.028744 33 1 0 -0.369371 1.031721 1.173169 34 1 0 -1.842811 0.403432 1.948688 35 1 0 -0.146161 -2.103335 -1.697956 36 1 0 -1.793757 -2.677175 -1.363983 37 1 0 -0.405020 -3.482864 -0.612499 38 1 0 -1.058668 1.234936 -1.317593 39 1 0 -2.798056 0.078656 -2.523532 40 1 0 -5.985816 -1.448931 0.941721 41 1 0 -5.195622 -0.296141 -3.123575 42 1 0 -3.545612 2.261287 2.298618 43 1 0 3.084230 -1.338177 3.204183 44 1 0 -2.700303 4.504350 -1.108261 45 1 0 5.100802 -0.913939 2.289298 46 1 0 3.102740 -0.136540 -1.433721 47 1 0 7.236251 -0.220244 1.300835 48 1 0 5.259467 0.559779 -2.442514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433435 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600764 4.267208 6.291880 0.000000 5 N 5.063943 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709493 3.119719 4.806285 7 N 5.921063 4.728923 6.523125 2.774726 1.349458 8 N 7.144552 4.951835 6.341173 4.780280 2.188015 9 N 9.346243 12.843666 15.778282 9.539589 11.090177 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661507 2.958339 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915806 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966287 4.387396 5.651923 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945891 3.797042 6.067250 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127378 5.861576 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631324 11.124447 5.184326 6.609317 25 C 7.062634 5.355856 6.576086 4.014755 2.087750 26 C 4.699993 8.716137 12.426202 6.546960 7.726547 27 C 4.971361 8.063133 11.067909 4.911052 6.703270 28 C 6.074220 9.991926 13.530335 7.470694 8.748319 29 C 6.288587 9.425740 12.288798 6.081304 7.855597 30 C 6.761533 10.315659 13.472686 7.274629 8.810160 31 C 8.186047 11.705957 14.731986 8.500255 10.048527 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267969 3.890441 7.435181 2.589533 2.072515 34 H 3.397277 2.305130 6.347017 3.353151 2.058671 35 H 4.379796 4.946723 6.931623 2.527982 5.188053 36 H 4.785277 3.898742 5.440784 3.102747 5.164744 37 H 3.825532 4.595561 7.061007 3.845090 5.932527 38 H 5.197540 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934185 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850907 3.421824 6.093933 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171099 6.684078 44 H 7.997366 6.357251 7.067210 4.608914 3.128953 45 H 4.430975 8.685650 12.661439 7.039090 7.961164 46 H 4.901272 7.447947 10.147257 3.990732 6.059977 47 H 6.773856 10.846975 14.522290 8.507027 9.648040 48 H 7.112382 9.906909 12.410773 6.241891 8.171141 6 7 8 9 10 6 N 0.000000 7 N 5.087368 0.000000 8 N 6.958250 2.252903 0.000000 9 N 7.607399 10.698839 12.696967 0.000000 10 C 3.226935 2.969655 4.486858 10.377532 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579283 2.425268 3.605171 10.428679 1.545785 13 C 4.666534 3.410018 4.383516 11.818159 1.533410 14 C 3.019467 5.376204 7.008328 10.088751 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653276 12.918552 2.574774 17 C 5.492394 3.693143 4.701723 12.209589 2.546597 18 C 1.376308 5.984721 7.752669 6.861463 4.433727 19 C 6.846918 5.213873 5.196277 14.214290 3.864318 20 C 6.827357 4.717727 5.237474 13.562340 3.841697 21 C 6.052017 2.196928 1.323246 12.283116 3.593648 22 C 2.313833 6.462457 7.935157 7.769896 4.806102 23 C 7.389034 5.365670 5.447591 14.484116 4.329446 24 C 2.452421 6.704203 8.605413 5.392099 5.544180 25 C 6.396819 1.322826 1.352472 11.742138 4.116343 26 C 3.741542 7.872271 9.663225 4.830548 6.828224 27 C 2.828036 6.526542 8.607497 4.831674 5.610369 28 C 4.875572 8.735130 10.594067 3.509015 7.928361 29 C 4.212725 7.539465 9.636885 3.509857 6.902650 30 C 5.068657 8.590330 10.586158 2.591064 7.965392 31 C 6.463134 9.723955 11.726084 1.162565 9.283274 32 H 3.327852 4.960026 6.081280 10.933323 2.142472 33 H 2.963552 2.729713 4.163201 9.454125 2.159293 34 H 4.058848 3.300632 3.916767 11.109299 2.193480 35 H 2.788122 5.285241 7.158649 9.303913 2.827150 36 H 4.057268 5.498995 6.957695 11.052910 2.764282 37 H 3.253075 6.381035 7.968076 10.129828 3.498754 38 H 3.782606 1.922947 4.052169 9.714908 1.932041 39 H 5.264604 3.544454 4.943677 11.507196 2.708017 40 H 7.579328 6.049204 5.749359 15.054185 4.727129 41 H 7.569099 5.295113 5.825794 13.971494 4.711786 42 H 6.403037 3.226026 2.152159 12.889662 4.002481 43 H 3.357720 7.319624 8.675941 7.741090 5.824842 44 H 7.100265 2.102367 2.149253 11.905198 4.950401 45 H 4.105073 8.272000 9.904608 5.631900 7.116540 46 H 2.446778 5.796964 7.957729 5.651584 4.833280 47 H 5.842283 9.677976 11.460565 3.491130 8.905624 48 H 4.842185 7.688945 9.846744 3.492782 7.233091 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444988 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801620 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606644 6.109613 5.429633 22 C 3.911152 4.572701 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568920 7.040526 5.325686 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166605 6.699134 8.332874 6.603248 4.727328 27 C 5.217126 5.830202 7.057443 5.365850 4.119316 28 C 7.357799 7.829660 9.436956 7.676784 5.974431 29 C 6.579117 7.097686 8.327165 6.637394 5.504343 30 C 7.539898 8.008559 9.439473 7.696283 6.304057 31 C 8.914087 9.331452 10.738670 9.001612 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120609 35 H 2.164542 4.181930 3.539032 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025087 42 H 5.084483 2.870895 3.915533 6.385464 5.613511 43 H 4.945540 5.449203 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274361 6.979283 45 H 6.353316 6.867829 8.598597 6.913332 4.857717 46 H 4.563707 5.238394 6.214086 4.601199 3.711199 47 H 8.297507 8.728304 10.419844 8.653575 6.871321 48 H 7.042614 7.535615 8.578724 6.964276 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286965 6.822388 4.495997 4.968147 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913193 7.792712 1.469597 9.263348 9.160906 25 C 4.872963 4.317712 7.249484 5.538847 5.043199 26 C 9.123297 9.148826 2.509597 10.488296 10.514154 27 C 8.115605 7.575801 2.480454 9.415114 8.945833 28 C 10.319256 10.143259 3.778283 11.676395 11.521165 29 C 9.436341 8.743973 3.759877 10.718599 10.103331 30 C 10.464988 9.967253 4.270428 11.786441 11.340184 31 C 11.810368 11.184780 5.698907 13.117175 12.547713 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125677 4.780398 4.168582 5.119715 35 H 4.551927 3.838217 4.086938 5.570425 4.988464 36 H 3.353742 2.998931 5.341285 4.134716 3.840107 37 H 4.532377 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668795 4.780928 7.095494 4.354109 5.341675 43 H 7.573028 8.328271 2.219346 8.915062 9.581338 44 H 5.759224 4.866043 7.954523 6.319971 5.496431 45 H 9.244674 9.539160 2.743430 10.612910 10.879279 46 H 7.354778 6.618022 2.667357 8.608602 7.975702 47 H 11.249566 11.172438 4.654134 12.615845 12.549385 48 H 9.777736 8.828075 4.627650 11.004658 10.153467 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037196 8.844631 0.000000 24 C 7.818880 2.537353 9.797082 0.000000 25 C 2.088739 7.657310 5.589387 7.946453 0.000000 26 C 8.862939 3.025482 11.097317 1.402697 9.064217 27 C 7.984710 3.773955 9.757051 1.402233 7.758679 28 C 9.902621 4.408293 12.201454 2.424119 9.891017 29 C 9.122070 4.955587 10.990922 2.424830 8.704981 30 C 10.024502 5.215435 12.158400 2.801036 9.731457 31 C 11.252006 6.620272 13.428517 4.229534 10.809441 32 H 4.930824 4.211479 4.838607 5.685552 6.023371 33 H 3.202863 3.816507 6.126076 4.650517 3.870170 34 H 2.644789 4.594468 5.109626 6.045817 4.134127 35 H 6.391991 4.863346 5.725939 4.887791 6.513149 36 H 6.129252 5.779495 4.314443 6.389364 6.559636 37 H 6.991320 4.636317 5.930453 5.351452 7.578925 38 H 3.677036 5.657197 5.118488 5.617439 3.140621 39 H 4.676562 7.271158 3.372597 7.414521 4.264838 40 H 5.005811 8.508708 2.162030 9.979219 6.286145 41 H 5.754877 9.427748 2.144408 9.833105 5.510596 42 H 1.081211 6.934983 5.133605 8.207322 3.148501 43 H 7.603477 1.080668 9.816030 2.946979 8.462060 44 H 3.134424 8.477095 6.176307 8.510971 1.081432 45 H 9.013432 2.728763 11.340492 2.164408 9.441388 46 H 7.380046 4.038003 8.852419 2.146097 7.047861 47 H 10.755471 5.068601 13.191470 3.407417 10.804121 48 H 9.450341 5.897569 11.144761 3.408387 8.807522 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725509 4.967001 6.828982 6.204696 7.040118 34 H 7.068888 6.511098 8.290268 7.818770 8.626464 35 H 6.226425 4.672819 7.165454 5.859213 7.012551 36 H 7.684410 6.353342 8.742046 7.592870 8.706706 37 H 6.512766 5.538038 7.608118 6.788527 7.732868 38 H 6.938071 5.278526 7.794410 6.355125 7.544674 39 H 8.800230 7.018373 9.686722 8.094076 9.376971 40 H 11.145377 10.239278 12.382388 11.570187 12.582162 41 H 11.211812 9.487221 12.145808 10.566717 11.856795 42 H 9.183080 8.533721 10.303089 9.726973 10.555367 43 H 2.918083 4.319908 4.253430 5.319745 5.296389 44 H 9.627887 8.173488 10.343165 8.998766 10.058165 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357897 3.258344 0.000000 34 H 9.988497 2.601623 1.779663 0.000000 35 H 8.253811 3.058795 4.256966 4.739253 0.000000 36 H 9.985145 2.498109 4.714013 4.523973 1.776346 37 H 9.041027 2.475312 4.855035 4.871368 1.774353 38 H 8.712698 4.031751 2.592358 3.460473 3.481580 39 H 10.525764 4.311677 4.524648 4.584618 3.532026 40 H 13.939636 4.492691 6.144238 4.648626 6.441872 41 H 13.001249 5.798417 6.596812 6.120343 5.549360 42 H 11.829099 4.890919 3.587056 2.544328 6.824866 43 H 6.630531 5.144576 4.654976 5.374496 5.920462 44 H 11.039501 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837093 5.912202 7.075679 6.696527 46 H 4.596277 5.570192 4.496250 6.015874 3.807028 47 H 2.674027 8.950328 7.709034 9.123489 8.187721 48 H 2.674470 8.045955 6.706692 8.351614 6.071849 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814775 0.000000 39 H 3.154010 4.697137 2.411792 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345638 4.643434 43 H 6.815850 5.598359 6.650637 8.331593 9.348623 44 H 7.243032 8.325245 3.664404 4.647506 7.102012 45 H 7.999400 6.733044 7.454287 9.302716 11.181023 46 H 5.516827 4.916979 4.383121 6.004448 9.485091 47 H 9.730303 8.526111 8.819262 10.742553 13.283888 48 H 7.835118 7.195717 6.452915 8.072281 11.914041 41 42 43 44 45 41 H 0.000000 42 H 6.217970 0.000000 43 H 10.472933 7.598091 0.000000 44 H 5.773458 4.165658 9.284025 0.000000 45 H 11.648915 9.211005 2.254674 10.087542 0.000000 46 H 8.470177 7.992529 4.791078 7.437681 4.296215 47 H 13.195932 11.108651 4.702317 11.263243 2.453245 48 H 10.512152 10.144106 6.341852 8.983196 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496986252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2726 1898. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000002942 -0.000002046 2 9 0.000000423 -0.000002114 -0.000000413 3 9 -0.000000285 0.000001390 0.000000444 4 8 -0.000000290 0.000001399 0.000000603 5 7 0.000000224 -0.000000955 0.000002773 6 7 0.000000056 -0.000000248 -0.000001384 7 7 -0.000000267 0.000000358 0.000003723 8 7 0.000000036 -0.000000841 0.000005055 9 7 -0.000000379 0.000002187 -0.000000802 10 6 0.000000018 0.000000097 0.000000213 11 6 0.000000157 -0.000000356 -0.000001442 12 6 0.000000183 -0.000001185 0.000001354 13 6 -0.000000083 0.000000424 0.000000252 14 6 -0.000000124 0.000001008 -0.000002586 15 6 0.000000253 -0.000001004 -0.000001607 16 6 0.000000159 -0.000000717 0.000000127 17 6 -0.000000444 0.000001887 0.000000542 18 6 0.000000275 -0.000001155 -0.000001613 19 6 0.000000063 -0.000000397 0.000000036 20 6 -0.000000454 0.000002231 0.000000689 21 6 0.000000255 -0.000001735 0.000003841 22 6 0.000000600 -0.000002642 -0.000001959 23 6 -0.000000222 0.000001097 0.000000316 24 6 0.000000111 -0.000000466 -0.000001446 25 6 -0.000000176 0.000000221 0.000005020 26 6 0.000000352 -0.000001295 -0.000001736 27 6 -0.000000172 0.000001092 -0.000001011 28 6 0.000000173 -0.000000618 -0.000001618 29 6 -0.000000296 0.000001762 -0.000000783 30 6 -0.000000125 0.000000914 -0.000001103 31 6 -0.000000389 0.000001567 -0.000000888 32 1 0.000000286 -0.000001245 -0.000001853 33 1 0.000000226 -0.000001388 0.000001358 34 1 0.000000424 -0.000002325 0.000000992 35 1 -0.000000311 0.000001916 -0.000002278 36 1 -0.000000235 0.000001475 -0.000002559 37 1 -0.000000027 0.000000664 -0.000003788 38 1 -0.000000338 0.000001433 0.000001754 39 1 -0.000000571 0.000002764 0.000000834 40 1 0.000000257 -0.000001295 -0.000000185 41 1 -0.000000691 0.000003372 0.000000959 42 1 0.000000416 -0.000002789 0.000003562 43 1 0.000000783 -0.000003584 -0.000002120 44 1 -0.000000401 0.000001145 0.000005874 45 1 0.000000548 -0.000002490 -0.000002102 46 1 -0.000000324 0.000001724 -0.000000755 47 1 0.000000291 -0.000001289 -0.000001803 48 1 -0.000000582 0.000002948 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000001598 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 0.000000027 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 1.96D-11 DEPred=-2.05D-11 R=-9.55D-01 Trust test=-9.55D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.25783179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61072 0.38928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 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3.14078 D98 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 -0.00000 0.00000 -0.00000 3.13810 D101 -3.13732 0.00000 0.00000 0.00000 0.00000 -3.13732 D102 0.01067 0.00000 0.00000 0.00000 0.00000 0.01068 D103 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D104 -3.13139 0.00000 0.00000 0.00000 0.00000 -3.13139 D105 3.13811 -0.00000 -0.00000 -0.00000 -0.00000 3.13811 D106 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D108 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13331 0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? 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=-5.081249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702340 2.570466 2 9 0 -3.564997 -1.114178 1.737624 3 9 0 -6.999097 -1.095560 -1.435149 4 8 0 -0.862145 0.280415 -1.255496 5 7 0 -2.126950 2.034443 0.725084 6 7 0 1.548480 -1.023541 0.234882 7 7 0 -1.823593 2.734436 -0.388028 8 7 0 -3.505507 3.733553 0.729336 9 7 0 8.645256 0.941864 -1.674428 10 6 0 -1.552605 -0.212117 -0.136555 11 6 0 -0.885704 -1.564379 0.263638 12 6 0 -1.427512 0.802196 1.023174 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803191 -2.516043 -0.930996 15 6 0 0.477801 -1.384748 0.873806 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505768 -0.248691 -1.770253 18 6 0 2.649115 -0.969160 1.059424 19 6 0 -5.297604 -1.112383 0.175621 20 6 0 -4.837413 -0.458845 -2.113370 21 6 0 -3.131516 2.640536 1.374645 22 6 0 2.401409 -1.305540 2.367207 23 6 0 -5.712467 -0.887611 -1.128198 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680141 3.741453 -0.342060 26 6 0 5.121808 -0.587480 1.254840 27 6 0 4.012599 -0.151072 -0.844335 28 6 0 6.331135 -0.200162 0.703344 29 6 0 5.217107 0.237894 -1.407378 30 6 0 6.385650 0.216265 -0.634574 31 6 0 7.631339 0.616208 -1.208083 32 1 0 -1.529124 -2.009812 1.028748 33 1 0 -0.369369 1.031721 1.173166 34 1 0 -1.842809 0.403435 1.948687 35 1 0 -0.146162 -2.103341 -1.697953 36 1 0 -1.793758 -2.677179 -1.363978 37 1 0 -0.405023 -3.482868 -0.612493 38 1 0 -1.058666 1.234931 -1.317597 39 1 0 -2.798056 0.078650 -2.523533 40 1 0 -5.985817 -1.448927 0.941725 41 1 0 -5.195622 -0.296147 -3.123575 42 1 0 -3.545608 2.261293 2.298614 43 1 0 3.084231 -1.338178 3.204184 44 1 0 -2.700298 4.504347 -1.108271 45 1 0 5.100807 -0.913972 2.289288 46 1 0 3.102733 -0.136508 -1.433710 47 1 0 7.236255 -0.220271 1.300827 48 1 0 5.259459 0.559816 -2.442502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600765 4.267208 6.291880 0.000000 5 N 5.063946 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709493 3.119718 4.806282 7 N 5.921066 4.728923 6.523126 2.774725 1.349457 8 N 7.144555 4.951835 6.341174 4.780280 2.188015 9 N 9.346242 12.843664 15.778281 9.539586 11.090168 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223971 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966287 4.387396 5.651921 19 C 6.530856 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945894 3.797043 6.067251 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127379 5.861577 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631323 11.124446 5.184324 6.609314 25 C 7.062637 5.355857 6.576087 4.014754 2.087750 26 C 4.699993 8.716138 12.426203 6.546962 7.726552 27 C 4.971360 8.063129 11.067907 4.911045 6.703255 28 C 6.074220 9.991926 13.530335 7.470695 8.748322 29 C 6.288586 9.425736 12.288796 6.081298 7.855582 30 C 6.761532 10.315657 13.472685 7.274626 8.810153 31 C 8.186046 11.705955 14.731984 8.500252 10.048519 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267972 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305130 6.347017 3.353151 2.058671 35 H 4.379795 4.946723 6.931624 2.527982 5.188052 36 H 4.785276 3.898743 5.440784 3.102746 5.164744 37 H 3.825530 4.595561 7.061007 3.845090 5.932526 38 H 5.197542 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570191 2.607899 5.836987 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850910 3.421825 6.093934 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171100 6.684079 44 H 7.997369 6.357251 7.067211 4.608913 3.128953 45 H 4.430975 8.685653 12.661441 7.039094 7.961178 46 H 4.901272 7.447941 10.147253 3.990720 6.059951 47 H 6.773856 10.846977 14.522291 8.507030 9.648048 48 H 7.112382 9.906903 12.410770 6.241881 8.171118 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958248 2.252903 0.000000 9 N 7.607399 10.698829 12.696955 0.000000 10 C 3.226934 2.969654 4.486858 10.377529 0.000000 11 C 2.493709 4.447934 5.928602 10.043732 1.559976 12 C 3.579280 2.425268 3.605171 10.428673 1.545785 13 C 4.666533 3.410018 4.383516 11.818157 1.533410 14 C 3.019468 5.376204 7.008328 10.088754 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517286 4.294068 4.653277 12.918549 2.574774 17 C 5.492393 3.693143 4.701724 12.209587 2.546597 18 C 1.376308 5.984719 7.752667 6.861463 4.433727 19 C 6.846917 5.213873 5.196278 14.214288 3.864318 20 C 6.827356 4.717728 5.237475 13.562338 3.841697 21 C 6.052014 2.196928 1.323246 12.283106 3.593648 22 C 2.313833 6.462459 7.935158 7.769895 4.806102 23 C 7.389034 5.365671 5.447592 14.484115 4.329446 24 C 2.452421 6.704199 8.605409 5.392099 5.544179 25 C 6.396816 1.322826 1.352472 11.742126 4.116343 26 C 3.741542 7.872277 9.663231 4.830548 6.828225 27 C 2.828037 6.526524 8.607478 4.831674 5.610363 28 C 4.875572 8.735133 10.594070 3.509015 7.928362 29 C 4.212726 7.539447 9.636865 3.509857 6.902645 30 C 5.068657 8.590323 10.586149 2.591064 7.965389 31 C 6.463134 9.723946 11.726073 1.162565 9.283271 32 H 3.327852 4.960026 6.081280 10.933324 2.142472 33 H 2.963549 2.729713 4.163201 9.454118 2.159293 34 H 4.058846 3.300632 3.916767 11.109293 2.193480 35 H 2.788123 5.285240 7.158649 9.303916 2.827150 36 H 4.057269 5.498995 6.957695 11.052913 2.764282 37 H 3.253077 6.381034 7.968076 10.129833 3.498754 38 H 3.782605 1.922947 4.052169 9.714903 1.932041 39 H 5.264604 3.544454 4.943678 11.507194 2.708017 40 H 7.579328 6.049204 5.749360 15.054183 4.727129 41 H 7.569098 5.295113 5.825795 13.971493 4.711786 42 H 6.403035 3.226026 2.152159 12.889652 4.002481 43 H 3.357720 7.319625 8.675942 7.741089 5.824843 44 H 7.100262 2.102367 2.149252 11.905185 4.950400 45 H 4.105072 8.272015 9.904624 5.631900 7.116544 46 H 2.446779 5.796936 7.957699 5.651584 4.833270 47 H 5.842282 9.677984 11.460575 3.491130 8.905627 48 H 4.842186 7.688918 9.846715 3.492782 7.233083 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523609 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572702 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524921 24 C 4.937105 5.568917 7.040525 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559424 6.142382 26 C 6.166604 6.699138 8.332875 6.603244 4.727327 27 C 5.217127 5.830190 7.057438 5.365857 4.119316 28 C 7.357798 7.829662 9.436957 7.676782 5.974431 29 C 6.579117 7.097674 8.327161 6.637401 5.504343 30 C 7.539898 8.008554 9.439471 7.696285 6.304057 31 C 8.914087 9.331446 10.738668 9.001615 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449204 7.188814 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353314 6.867840 8.598600 6.913324 4.857716 46 H 4.563709 5.238374 6.214079 4.601211 3.711200 47 H 8.297506 8.728309 10.419846 8.653571 6.871321 48 H 7.042615 7.535598 8.578717 6.964286 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286966 6.822387 4.495998 4.968148 22 C 6.654565 7.289050 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792711 1.469597 9.263347 9.160905 25 C 4.872963 4.317713 7.249483 5.538848 5.043200 26 C 9.123298 9.148827 2.509597 10.488297 10.514155 27 C 8.115601 7.575797 2.480454 9.415111 8.945830 28 C 10.319256 10.143259 3.778283 11.676395 11.521165 29 C 9.436337 8.743969 3.759877 10.718595 10.103328 30 C 10.464986 9.967252 4.270428 11.786439 11.340183 31 C 11.810366 11.184778 5.698906 13.117173 12.547711 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125677 4.780397 4.168581 5.119715 35 H 4.551928 3.838217 4.086938 5.570425 4.988464 36 H 3.353743 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571663 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351530 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866010 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780929 7.095492 4.354110 5.341676 43 H 7.573029 8.328271 2.219346 8.915062 9.581338 44 H 5.759225 4.866043 7.954522 6.319972 5.496431 45 H 9.244677 9.539162 2.743429 10.612912 10.879281 46 H 7.354772 6.618016 2.667357 8.608597 7.975697 47 H 11.249568 11.172440 4.654134 12.615846 12.549387 48 H 9.777730 8.828069 4.627650 11.004653 10.153463 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037197 8.844631 0.000000 24 C 7.818877 2.537353 9.797081 0.000000 25 C 2.088739 7.657311 5.589387 7.946449 0.000000 26 C 8.862945 3.025482 11.097318 1.402697 9.064224 27 C 7.984693 3.773955 9.757048 1.402233 7.758660 28 C 9.902624 4.408293 12.201455 2.424119 9.891020 29 C 9.122052 4.955587 10.990919 2.424830 8.704961 30 C 10.024494 5.215434 12.158398 2.801036 9.731448 31 C 11.251997 6.620271 13.428516 4.229534 10.809430 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816508 6.126076 4.650514 3.870171 34 H 2.644789 4.594469 5.109625 6.045815 4.134127 35 H 6.391992 4.863345 5.725939 4.887792 6.513149 36 H 6.129252 5.779495 4.314444 6.389365 6.559636 37 H 6.991320 4.636316 5.930454 5.351454 7.578925 38 H 3.677035 5.657198 5.118488 5.617437 3.140621 39 H 4.676563 7.271159 3.372597 7.414520 4.264839 40 H 5.005812 8.508708 2.162030 9.979218 6.286146 41 H 5.754878 9.427748 2.144408 9.833104 5.510597 42 H 1.081211 6.934984 5.133606 8.207319 3.148501 43 H 7.603478 1.080668 9.816030 2.946978 8.462061 44 H 3.134424 8.477096 6.176308 8.510967 1.081432 45 H 9.013448 2.728763 11.340494 2.164408 9.441405 46 H 7.380019 4.038002 8.852415 2.146097 7.047830 47 H 10.755479 5.068601 13.191471 3.407417 10.804131 48 H 9.450315 5.897568 11.144757 3.408387 8.807492 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725514 4.966987 6.828984 6.204683 7.040112 34 H 7.068892 6.511087 8.290270 7.818759 8.626460 35 H 6.226421 4.672826 7.165451 5.859220 7.012553 36 H 7.684407 6.353348 8.742044 7.592876 8.706708 37 H 6.512761 5.538050 7.608115 6.788538 7.732872 38 H 6.938074 5.278515 7.794412 6.355114 7.544670 39 H 8.800231 7.018369 9.686723 8.094072 9.376970 40 H 11.145378 10.239275 12.382388 11.570184 12.582161 41 H 11.211813 9.487219 12.145808 10.566715 11.856794 42 H 9.183086 8.533705 10.303091 9.726957 10.555359 43 H 2.918083 4.319907 4.253430 5.319744 5.296388 44 H 9.627894 8.173468 10.343169 8.998744 10.058155 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357891 3.258344 0.000000 34 H 9.988492 2.601623 1.779663 0.000000 35 H 8.253813 3.058795 4.256965 4.739253 0.000000 36 H 9.985147 2.498109 4.714013 4.523973 1.776346 37 H 9.041032 2.475312 4.855035 4.871368 1.774353 38 H 8.712693 4.031751 2.592358 3.460473 3.481579 39 H 10.525762 4.311677 4.524648 4.584618 3.532026 40 H 13.939634 4.492691 6.144238 4.648626 6.441873 41 H 13.001248 5.798417 6.596812 6.120343 5.549360 42 H 11.829090 4.890920 3.587056 2.544328 6.824866 43 H 6.630530 5.144576 4.654977 5.374497 5.920461 44 H 11.039489 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837091 5.912214 7.075689 6.696519 46 H 4.596277 5.570194 4.496227 6.015857 3.807042 47 H 2.674027 8.950327 7.709040 9.123494 8.187717 48 H 2.674470 8.045957 6.706672 8.351599 6.071860 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154009 4.697137 2.411793 0.000000 40 H 4.939456 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345639 4.643435 43 H 6.815850 5.598358 6.650638 8.331593 9.348623 44 H 7.243032 8.325244 3.664403 4.647506 7.102013 45 H 7.999393 6.733032 7.454295 9.302719 11.181025 46 H 5.516838 4.916998 4.383101 6.004441 9.485087 47 H 9.730299 8.526104 8.819267 10.742555 13.283890 48 H 7.835127 7.195733 6.452899 8.072276 11.914036 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773459 4.165658 9.284027 0.000000 45 H 11.648916 9.211020 2.254676 10.087559 0.000000 46 H 8.470173 7.992504 4.791077 7.437649 4.296215 47 H 13.195933 11.108659 4.702317 11.263253 2.453246 48 H 10.512148 10.144082 6.341850 8.983164 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498172956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2316 1693. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002935 -0.000002014 2 9 0.000000434 -0.000002127 -0.000000355 3 9 -0.000000300 0.000001387 0.000000434 4 8 -0.000000300 0.000001390 0.000000622 5 7 0.000000058 -0.000000863 0.000002911 6 7 0.000000072 -0.000000246 -0.000001423 7 7 -0.000000173 0.000000344 0.000003649 8 7 0.000000016 -0.000000979 0.000005211 9 7 -0.000000430 0.000002163 -0.000000779 10 6 -0.000000041 0.000000073 0.000000216 11 6 0.000000106 -0.000000352 -0.000001486 12 6 0.000000209 -0.000001236 0.000001339 13 6 -0.000000103 0.000000414 0.000000267 14 6 -0.000000131 0.000001015 -0.000002590 15 6 0.000000255 -0.000001006 -0.000001599 16 6 0.000000150 -0.000000671 -0.000000063 17 6 -0.000000367 0.000001882 0.000000648 18 6 0.000000284 -0.000001140 -0.000001616 19 6 0.000000079 -0.000000398 0.000000035 20 6 -0.000000461 0.000002237 0.000000668 21 6 0.000000256 -0.000001744 0.000003843 22 6 0.000000574 -0.000002661 -0.000001928 23 6 -0.000000221 0.000001077 0.000000405 24 6 0.000000137 -0.000000458 -0.000001446 25 6 -0.000000149 0.000000264 0.000004938 26 6 0.000000291 -0.000001295 -0.000001732 27 6 -0.000000195 0.000001066 -0.000000977 28 6 0.000000157 -0.000000636 -0.000001528 29 6 -0.000000362 0.000001751 -0.000000833 30 6 -0.000000167 0.000000903 -0.000001099 31 6 -0.000000205 0.000001631 -0.000000972 32 1 0.000000309 -0.000001249 -0.000001852 33 1 0.000000229 -0.000001376 0.000001363 34 1 0.000000437 -0.000002305 0.000000975 35 1 -0.000000317 0.000001909 -0.000002270 36 1 -0.000000216 0.000001476 -0.000002550 37 1 -0.000000024 0.000000662 -0.000003790 38 1 -0.000000333 0.000001446 0.000001743 39 1 -0.000000579 0.000002768 0.000000825 40 1 0.000000264 -0.000001294 -0.000000196 41 1 -0.000000701 0.000003377 0.000000937 42 1 0.000000455 -0.000002754 0.000003474 43 1 0.000000776 -0.000003584 -0.000002128 44 1 -0.000000400 0.000001169 0.000005851 45 1 0.000000554 -0.000002471 -0.000002107 46 1 -0.000000317 0.000001712 -0.000000762 47 1 0.000000314 -0.000001272 -0.000001792 48 1 -0.000000568 0.000002937 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000010 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -1.23D-11 DEPred=-5.08D-12 R= 2.42D+00 Trust test= 2.42D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-7.71663528D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 -0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 -0.00000 -0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 0.00000 0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 -0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 -0.00000 0.00000 0.00000 0.00000 1.92217 A58 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-0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 -0.00000 -0.00000 3.10425 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 0.00000 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-0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.623220D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702338 2.570465 2 9 0 -3.564997 -1.114180 1.737622 3 9 0 -6.999096 -1.095560 -1.435152 4 8 0 -0.862145 0.280419 -1.255494 5 7 0 -2.126952 2.034443 0.725088 6 7 0 1.548481 -1.023540 0.234881 7 7 0 -1.823596 2.734438 -0.388023 8 7 0 -3.505511 3.733551 0.729342 9 7 0 8.645259 0.941857 -1.674431 10 6 0 -1.552605 -0.212115 -0.136554 11 6 0 -0.885704 -1.564378 0.263637 12 6 0 -1.427513 0.802196 1.023176 13 6 0 -3.028601 -0.454408 -0.474305 14 6 0 -0.803190 -2.516040 -0.930999 15 6 0 0.477801 -1.384747 0.873805 16 6 0 -3.962325 -0.889774 0.466346 17 6 0 -3.505768 -0.248688 -1.770253 18 6 0 2.649116 -0.969159 1.059423 19 6 0 -5.297604 -1.112385 0.175619 20 6 0 -4.837412 -0.458843 -2.113371 21 6 0 -3.131518 2.640533 1.374649 22 6 0 2.401409 -1.305539 2.367206 23 6 0 -5.712467 -0.887611 -1.128200 24 6 0 3.944254 -0.567406 0.492919 25 6 0 -2.680144 3.741453 -0.342053 26 6 0 5.121806 -0.587468 1.254843 27 6 0 4.012603 -0.151086 -0.844340 28 6 0 6.331134 -0.200151 0.703347 29 6 0 5.217111 0.237878 -1.407384 30 6 0 6.385652 0.216261 -0.634575 31 6 0 7.631342 0.616202 -1.208085 32 1 0 -1.529123 -2.009812 1.028745 33 1 0 -0.369371 1.031721 1.173168 34 1 0 -1.842810 0.403433 1.948688 35 1 0 -0.146161 -2.103336 -1.697955 36 1 0 -1.793757 -2.677176 -1.363981 37 1 0 -0.405021 -3.482865 -0.612497 38 1 0 -1.058667 1.234935 -1.317594 39 1 0 -2.798056 0.078655 -2.523532 40 1 0 -5.985816 -1.448930 0.941722 41 1 0 -5.195621 -0.296143 -3.123576 42 1 0 -3.545610 2.261288 2.298617 43 1 0 3.084231 -1.338177 3.204184 44 1 0 -2.700302 4.504349 -1.108264 45 1 0 5.100804 -0.913948 2.289295 46 1 0 3.102738 -0.136531 -1.433718 47 1 0 7.236252 -0.220251 1.300833 48 1 0 5.259465 0.559789 -2.442511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600764 4.267208 6.291880 0.000000 5 N 5.063944 3.606526 6.180723 2.932412 0.000000 6 N 2.560063 5.330488 8.709493 3.119719 4.806284 7 N 5.921064 4.728923 6.523125 2.774725 1.349457 8 N 7.144553 4.951835 6.341174 4.780280 2.188015 9 N 9.346242 12.843666 15.778281 9.539588 11.090174 10 C 3.853426 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661507 2.958339 6.378667 2.405043 1.447931 13 C 5.010269 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088316 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250051 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252694 9.966287 4.387396 5.651923 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133425 4.649722 21 C 5.945892 3.797042 6.067251 4.199744 1.341055 22 C 1.710911 6.002582 10.142559 5.127378 5.861576 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976185 7.631324 11.124446 5.184325 6.609316 25 C 7.062635 5.355856 6.576086 4.014755 2.087749 26 C 4.699993 8.716138 12.426202 6.546961 7.726549 27 C 4.971361 8.063132 11.067908 4.911050 6.703266 28 C 6.074220 9.991926 13.530335 7.470694 8.748320 29 C 6.288587 9.425739 12.288797 6.081302 7.855593 30 C 6.761532 10.315658 13.472686 7.274628 8.810158 31 C 8.186047 11.705957 14.731985 8.500254 10.048525 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267970 3.890441 7.435181 2.589533 2.072515 34 H 3.397278 2.305130 6.347018 3.353151 2.058671 35 H 4.379796 4.946723 6.931623 2.527982 5.188052 36 H 4.785277 3.898742 5.440783 3.102747 5.164744 37 H 3.825531 4.595561 7.061007 3.845090 5.932527 38 H 5.197540 4.597214 6.382297 0.976513 2.439876 39 H 6.458068 4.490934 4.495786 2.323011 3.850847 40 H 6.934186 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446152 42 H 5.850907 3.421824 6.093933 4.874068 2.130738 43 H 2.446362 6.812724 11.102062 6.171099 6.684078 44 H 7.997367 6.357251 7.067210 4.608914 3.128953 45 H 4.430975 8.685651 12.661440 7.039091 7.961168 46 H 4.901272 7.447946 10.147255 3.990728 6.059970 47 H 6.773856 10.846976 14.522290 8.507027 9.648042 48 H 7.112382 9.906908 12.410772 6.241888 8.171135 6 7 8 9 10 6 N 0.000000 7 N 5.087367 0.000000 8 N 6.958250 2.252903 0.000000 9 N 7.607399 10.698837 12.696963 0.000000 10 C 3.226935 2.969654 4.486858 10.377531 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579282 2.425268 3.605171 10.428678 1.545785 13 C 4.666533 3.410018 4.383516 11.818158 1.533410 14 C 3.019467 5.376204 7.008328 10.088752 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517286 4.294068 4.653276 12.918551 2.574774 17 C 5.492394 3.693143 4.701724 12.209588 2.546597 18 C 1.376308 5.984721 7.752668 6.861463 4.433727 19 C 6.846917 5.213873 5.196278 14.214289 3.864318 20 C 6.827356 4.717727 5.237475 13.562339 3.841697 21 C 6.052016 2.196928 1.323246 12.283113 3.593648 22 C 2.313833 6.462458 7.935157 7.769896 4.806102 23 C 7.389034 5.365670 5.447592 14.484116 4.329446 24 C 2.452421 6.704202 8.605412 5.392099 5.544179 25 C 6.396818 1.322826 1.352472 11.742135 4.116343 26 C 3.741542 7.872273 9.663227 4.830548 6.828224 27 C 2.828036 6.526537 8.607492 4.831675 5.610368 28 C 4.875572 8.735131 10.594067 3.509015 7.928362 29 C 4.212725 7.539460 9.636880 3.509857 6.902649 30 C 5.068657 8.590328 10.586156 2.591064 7.965391 31 C 6.463134 9.723953 11.726081 1.162565 9.283273 32 H 3.327852 4.960026 6.081280 10.933324 2.142472 33 H 2.963551 2.729713 4.163201 9.454123 2.159293 34 H 4.058847 3.300632 3.916767 11.109297 2.193480 35 H 2.788122 5.285240 7.158649 9.303914 2.827150 36 H 4.057268 5.498995 6.957695 11.052911 2.764282 37 H 3.253075 6.381034 7.968076 10.129829 3.498754 38 H 3.782606 1.922947 4.052169 9.714907 1.932041 39 H 5.264604 3.544454 4.943678 11.507195 2.708017 40 H 7.579328 6.049204 5.749359 15.054185 4.727129 41 H 7.569098 5.295113 5.825794 13.971494 4.711786 42 H 6.403036 3.226026 2.152159 12.889659 4.002481 43 H 3.357720 7.319625 8.675941 7.741090 5.824843 44 H 7.100264 2.102367 2.149253 11.905194 4.950400 45 H 4.105073 8.272004 9.904612 5.631900 7.116541 46 H 2.446778 5.796957 7.957721 5.651584 4.833277 47 H 5.842283 9.677978 11.460568 3.491130 8.905625 48 H 4.842185 7.688938 9.846736 3.492782 7.233088 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444987 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836797 5.823826 20 C 4.742191 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572702 6.187375 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524921 24 C 4.937105 5.568919 7.040525 5.325686 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166605 6.699135 8.332874 6.603247 4.727327 27 C 5.217127 5.830199 7.057441 5.365852 4.119316 28 C 7.357799 7.829661 9.436957 7.676783 5.974431 29 C 6.579117 7.097683 8.327164 6.637396 5.504343 30 C 7.539898 8.008558 9.439472 7.696283 6.304057 31 C 8.914087 9.331450 10.738669 9.001613 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147568 2.578107 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742199 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709688 3.426319 5.387838 7.025086 42 H 5.084483 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449203 7.188813 5.796476 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353315 6.867832 8.598597 6.913329 4.857717 46 H 4.563707 5.238388 6.214084 4.601202 3.711199 47 H 8.297506 8.728305 10.419844 8.653574 6.871321 48 H 7.042614 7.535610 8.578722 6.964278 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812396 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738759 4.286966 6.822388 4.495997 4.968147 22 C 6.654565 7.289049 1.372883 8.007194 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913192 7.792712 1.469597 9.263348 9.160905 25 C 4.872962 4.317712 7.249484 5.538847 5.043199 26 C 9.123297 9.148826 2.509597 10.488297 10.514154 27 C 8.115604 7.575800 2.480454 9.415113 8.945832 28 C 10.319256 10.143259 3.778283 11.676395 11.521165 29 C 9.436340 8.743971 3.759877 10.718597 10.103330 30 C 10.464987 9.967252 4.270428 11.786440 11.340183 31 C 11.810368 11.184779 5.698907 13.117175 12.547712 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623220 5.466240 5.743389 34 H 2.891723 4.125678 4.780398 4.168582 5.119715 35 H 4.551927 3.838216 4.086938 5.570424 4.988463 36 H 3.353742 2.998931 5.341285 4.134716 3.840107 37 H 4.532377 4.627627 4.294390 5.493421 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780929 7.095494 4.354110 5.341676 43 H 7.573029 8.328271 2.219346 8.915062 9.581338 44 H 5.759224 4.866043 7.954523 6.319971 5.496431 45 H 9.244675 9.539160 2.743430 10.612911 10.879279 46 H 7.354776 6.618020 2.667357 8.608600 7.975700 47 H 11.249567 11.172438 4.654134 12.615845 12.549385 48 H 9.777734 8.828073 4.627650 11.004657 10.153466 21 22 23 24 25 21 C 0.000000 22 C 6.868037 0.000000 23 C 5.037197 8.844631 0.000000 24 C 7.818879 2.537353 9.797082 0.000000 25 C 2.088739 7.657310 5.589387 7.946452 0.000000 26 C 8.862940 3.025482 11.097317 1.402697 9.064219 27 C 7.984705 3.773955 9.757050 1.402233 7.758674 28 C 9.902622 4.408293 12.201454 2.424119 9.891018 29 C 9.122065 4.955587 10.990921 2.424830 8.704976 30 C 10.024500 5.215435 12.158399 2.801036 9.731454 31 C 11.252004 6.620272 13.428516 4.229534 10.809438 32 H 4.930824 4.211479 4.838606 5.685552 6.023370 33 H 3.202863 3.816507 6.126076 4.650516 3.870170 34 H 2.644789 4.594468 5.109626 6.045817 4.134127 35 H 6.391991 4.863346 5.725938 4.887792 6.513149 36 H 6.129252 5.779495 4.314443 6.389365 6.559636 37 H 6.991320 4.636316 5.930453 5.351452 7.578925 38 H 3.677036 5.657198 5.118488 5.617438 3.140621 39 H 4.676563 7.271158 3.372597 7.414520 4.264839 40 H 5.005812 8.508708 2.162030 9.979218 6.286145 41 H 5.754877 9.427748 2.144408 9.833104 5.510596 42 H 1.081211 6.934984 5.133606 8.207321 3.148502 43 H 7.603477 1.080668 9.816030 2.946979 8.462060 44 H 3.134424 8.477095 6.176307 8.510970 1.081432 45 H 9.013437 2.728763 11.340493 2.164408 9.441393 46 H 7.380038 4.038003 8.852418 2.146097 7.047852 47 H 10.755473 5.068601 13.191470 3.407417 10.804124 48 H 9.450334 5.897568 11.144759 3.408387 8.807514 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137918 8.072447 7.516549 8.388426 33 H 5.725510 4.966997 6.828982 6.204693 7.040116 34 H 7.068889 6.511095 8.290268 7.818767 8.626463 35 H 6.226424 4.672821 7.165453 5.859215 7.012552 36 H 7.684409 6.353344 8.742045 7.592872 8.706707 37 H 6.512765 5.538041 7.608117 6.788530 7.732868 38 H 6.938072 5.278523 7.794411 6.355122 7.544673 39 H 8.800230 7.018371 9.686722 8.094074 9.376970 40 H 11.145378 10.239277 12.382388 11.570186 12.582162 41 H 11.211812 9.487220 12.145808 10.566716 11.856794 42 H 9.183082 8.533717 10.303089 9.726969 10.555365 43 H 2.918083 4.319908 4.253430 5.319745 5.296388 44 H 9.627890 8.173483 10.343167 8.998760 10.058163 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357896 3.258344 0.000000 34 H 9.988495 2.601623 1.779663 0.000000 35 H 8.253812 3.058795 4.256966 4.739253 0.000000 36 H 9.985146 2.498109 4.714013 4.523973 1.776346 37 H 9.041028 2.475312 4.855035 4.871368 1.774353 38 H 8.712696 4.031751 2.592358 3.460473 3.481579 39 H 10.525763 4.311677 4.524648 4.584619 3.532026 40 H 13.939635 4.492691 6.144238 4.648626 6.441872 41 H 13.001248 5.798417 6.596812 6.120344 5.549359 42 H 11.829097 4.890919 3.587056 2.544328 6.824866 43 H 6.630530 5.144576 4.654976 5.374496 5.920462 44 H 11.039498 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837092 5.912205 7.075682 6.696525 46 H 4.596277 5.570193 4.496244 6.015869 3.807032 47 H 2.674027 8.950327 7.709036 9.123490 8.187720 48 H 2.674470 8.045955 6.706686 8.351610 6.071852 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154009 4.697137 2.411792 0.000000 40 H 4.939455 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345639 4.643435 43 H 6.815850 5.598358 6.650638 8.331593 9.348623 44 H 7.243032 8.325244 3.664404 4.647506 7.102012 45 H 7.999398 6.733040 7.454289 9.302717 11.181024 46 H 5.516830 4.916984 4.383115 6.004446 9.485090 47 H 9.730302 8.526109 8.819264 10.742553 13.283889 48 H 7.835121 7.195721 6.452910 8.072279 11.914039 41 42 43 44 45 41 H 0.000000 42 H 6.217971 0.000000 43 H 10.472933 7.598092 0.000000 44 H 5.773458 4.165658 9.284026 0.000000 45 H 11.648915 9.211009 2.254675 10.087547 0.000000 46 H 8.470175 7.992522 4.791078 7.437672 4.296215 47 H 13.195932 11.108653 4.702317 11.263246 2.453245 48 H 10.512150 10.144099 6.341851 8.983188 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1497427539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2013 1621. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002947 -0.000002032 2 9 0.000000433 -0.000002126 -0.000000347 3 9 -0.000000321 0.000001386 0.000000429 4 8 -0.000000276 0.000001374 0.000000609 5 7 -0.000000036 -0.000000902 0.000003047 6 7 0.000000109 -0.000000234 -0.000001455 7 7 -0.000000112 0.000000345 0.000003569 8 7 0.000000041 -0.000001061 0.000005256 9 7 -0.000000400 0.000002175 -0.000000796 10 6 -0.000000074 0.000000059 0.000000220 11 6 0.000000077 -0.000000341 -0.000001507 12 6 0.000000229 -0.000001263 0.000001325 13 6 -0.000000139 0.000000409 0.000000261 14 6 -0.000000130 0.000001011 -0.000002603 15 6 0.000000243 -0.000001007 -0.000001550 16 6 0.000000136 -0.000000661 -0.000000120 17 6 -0.000000323 0.000001878 0.000000704 18 6 0.000000241 -0.000001166 -0.000001610 19 6 0.000000121 -0.000000393 0.000000068 20 6 -0.000000477 0.000002236 0.000000647 21 6 0.000000273 -0.000001687 0.000003791 22 6 0.000000579 -0.000002648 -0.000001896 23 6 -0.000000214 0.000001073 0.000000423 24 6 0.000000169 -0.000000455 -0.000001444 25 6 -0.000000209 0.000000342 0.000004947 26 6 0.000000326 -0.000001300 -0.000001730 27 6 -0.000000183 0.000001088 -0.000001012 28 6 0.000000166 -0.000000623 -0.000001601 29 6 -0.000000280 0.000001766 -0.000000785 30 6 -0.000000115 0.000000928 -0.000001139 31 6 -0.000000385 0.000001571 -0.000000882 32 1 0.000000316 -0.000001247 -0.000001849 33 1 0.000000244 -0.000001369 0.000001367 34 1 0.000000440 -0.000002301 0.000000965 35 1 -0.000000319 0.000001908 -0.000002264 36 1 -0.000000209 0.000001480 -0.000002545 37 1 -0.000000025 0.000000661 -0.000003785 38 1 -0.000000338 0.000001454 0.000001753 39 1 -0.000000579 0.000002766 0.000000817 40 1 0.000000259 -0.000001291 -0.000000202 41 1 -0.000000708 0.000003377 0.000000925 42 1 0.000000474 -0.000002737 0.000003434 43 1 0.000000774 -0.000003583 -0.000002139 44 1 -0.000000395 0.000001159 0.000005850 45 1 0.000000552 -0.000002492 -0.000002112 46 1 -0.000000326 0.000001730 -0.000000756 47 1 0.000000302 -0.000001294 -0.000001801 48 1 -0.000000582 0.000002952 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005850 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000026 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 Trust test= 0.00D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.46118189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -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 0.000364 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.721594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702356 2.570469 2 9 0 -3.564995 -1.114156 1.737635 3 9 0 -6.999103 -1.095558 -1.435128 4 8 0 -0.862145 0.280391 -1.255509 5 7 0 -2.126935 2.034446 0.725058 6 7 0 1.548476 -1.023544 0.234887 7 7 0 -1.823580 2.734425 -0.388064 8 7 0 -3.505480 3.733565 0.729301 9 7 0 8.645241 0.941914 -1.674411 10 6 0 -1.552603 -0.212126 -0.136560 11 6 0 -0.885707 -1.564387 0.263645 12 6 0 -1.427502 0.802198 1.023158 13 6 0 -3.028602 -0.454416 -0.474303 14 6 0 -0.803197 -2.516062 -0.930980 15 6 0 0.477798 -1.384755 0.873812 16 6 0 -3.962325 -0.889764 0.466357 17 6 0 -3.505772 -0.248711 -1.770252 18 6 0 2.649112 -0.969168 1.059427 19 6 0 -5.297606 -1.112371 0.175638 20 6 0 -4.837418 -0.458862 -2.113363 21 6 0 -3.131492 2.640553 1.374619 22 6 0 2.401409 -1.305554 2.367209 23 6 0 -5.712472 -0.887613 -1.128183 24 6 0 3.944248 -0.567406 0.492924 25 6 0 -2.680121 3.741448 -0.342100 26 6 0 5.121816 -0.587556 1.254821 27 6 0 4.012578 -0.150987 -0.844305 28 6 0 6.331141 -0.200224 0.703329 29 6 0 5.217083 0.237992 -1.407345 30 6 0 6.385639 0.216290 -0.634563 31 6 0 7.631326 0.616246 -1.208068 32 1 0 -1.529129 -2.009810 1.028759 33 1 0 -0.369358 1.031719 1.173144 34 1 0 -1.842798 0.403448 1.948676 35 1 0 -0.146165 -2.103370 -1.697940 36 1 0 -1.793766 -2.677196 -1.363962 37 1 0 -0.405036 -3.482887 -0.612468 38 1 0 -1.058663 1.234907 -1.317619 39 1 0 -2.798060 0.078618 -2.523537 40 1 0 -5.985818 -1.448902 0.941747 41 1 0 -5.195630 -0.296174 -3.123569 42 1 0 -3.545581 2.261323 2.298594 43 1 0 3.084233 -1.338188 3.204186 44 1 0 -2.700278 4.504334 -1.108321 45 1 0 5.100828 -0.914122 2.289246 46 1 0 3.102701 -0.136366 -1.433663 47 1 0 7.236272 -0.220393 1.300793 48 1 0 5.259423 0.559982 -2.442448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600776 4.267208 6.291880 0.000000 5 N 5.063963 3.606525 6.180725 2.932413 0.000000 6 N 2.560063 5.330482 8.709492 3.119715 4.806268 7 N 5.921084 4.728921 6.523125 2.774725 1.349458 8 N 7.144572 4.951836 6.341182 4.780282 2.188015 9 N 9.346241 12.843649 15.778278 9.539575 11.090124 10 C 3.853435 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362330 2.389893 3.834728 12 C 3.661525 2.958339 6.378668 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906183 14 C 3.915797 4.088321 6.376617 2.815838 5.020146 15 C 1.747397 4.142896 7.830638 3.016980 4.300895 16 C 5.223973 1.350692 3.588875 3.734327 3.462165 17 C 6.250056 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252688 9.966286 4.387397 5.651914 19 C 6.530856 2.332762 2.343063 4.864286 4.500830 20 C 7.395905 4.108364 2.353352 4.133425 4.649725 21 C 5.945909 3.797044 6.067258 4.199746 1.341055 22 C 1.710911 6.002580 10.142559 5.127387 5.861583 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631315 11.124445 5.184322 6.609295 25 C 7.062655 5.355856 6.576090 4.014756 2.087750 26 C 4.699992 8.716140 12.426206 6.546975 7.726573 27 C 4.971359 8.063108 11.067900 4.911018 6.703181 28 C 6.074219 9.991925 13.530338 7.470703 8.748330 29 C 6.288585 9.425714 12.288789 6.081272 7.855507 30 C 6.761531 10.315645 13.472683 7.274618 8.810118 31 C 8.186045 11.705941 14.731982 8.500242 10.048479 32 H 2.768399 2.334406 6.068543 3.302691 4.099465 33 H 3.267991 3.890440 7.435181 2.589534 2.072515 34 H 3.397293 2.305129 6.347018 3.353151 2.058671 35 H 4.379787 4.946728 6.931632 2.527982 5.188053 36 H 4.785270 3.898750 5.440789 3.102741 5.164744 37 H 3.825516 4.595564 7.061008 3.845089 5.932527 38 H 5.197556 4.597214 6.382297 0.976513 2.439877 39 H 6.458073 4.490934 4.495786 2.323010 3.850850 40 H 6.934185 2.570191 2.607898 5.836986 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446155 42 H 5.850923 3.421828 6.093944 4.874071 2.130738 43 H 2.446363 6.812722 11.102061 6.171108 6.684086 44 H 7.997387 6.357250 7.067213 4.608914 3.128953 45 H 4.430973 8.685664 12.661446 7.039119 7.961237 46 H 4.901270 7.447910 10.147241 3.990668 6.059835 47 H 6.773856 10.846981 14.522296 8.507046 9.648078 48 H 7.112380 9.906875 12.410760 6.241842 8.171011 6 7 8 9 10 6 N 0.000000 7 N 5.087353 0.000000 8 N 6.958233 2.252903 0.000000 9 N 7.607399 10.698785 12.696896 0.000000 10 C 3.226928 2.969654 4.486861 10.377515 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579267 2.425268 3.605171 10.428640 1.545785 13 C 4.666530 3.410017 4.383521 11.818147 1.533410 14 C 3.019474 5.376202 7.008331 10.088770 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294067 4.653280 12.918539 2.574774 17 C 5.492392 3.693144 4.701732 12.209582 2.546597 18 C 1.376308 5.984715 7.752657 6.861462 4.433724 19 C 6.846914 5.213871 5.196283 14.214280 3.864318 20 C 6.827356 4.717728 5.237484 13.562336 3.841697 21 C 6.051999 2.196928 1.323246 12.283053 3.593650 22 C 2.313833 6.462468 7.935162 7.769893 4.806106 23 C 7.389032 5.365670 5.447600 14.484110 4.329446 24 C 2.452421 6.704183 8.605386 5.392098 5.544173 25 C 6.396803 1.322826 1.352472 11.742072 4.116344 26 C 3.741539 7.872303 9.663255 4.830548 6.828233 27 C 2.828040 6.526446 8.607391 4.831674 5.610337 28 C 4.875570 8.735147 10.594078 3.509015 7.928366 29 C 4.212728 7.539367 9.636773 3.509857 6.902620 30 C 5.068657 8.590288 10.586104 2.591064 7.965378 31 C 6.463134 9.723906 11.726019 1.162565 9.283259 32 H 3.327853 4.960026 6.081283 10.933325 2.142472 33 H 2.963531 2.729714 4.163200 9.454079 2.159293 34 H 4.058832 3.300632 3.916767 11.109260 2.193479 35 H 2.788127 5.285240 7.158653 9.303931 2.827151 36 H 4.057273 5.498992 6.957699 11.052927 2.764281 37 H 3.253088 6.381034 7.968079 10.129861 3.498754 38 H 3.782599 1.922947 4.052170 9.714880 1.932041 39 H 5.264602 3.544456 4.943686 11.507190 2.708017 40 H 7.579325 6.049202 5.749363 15.054175 4.727130 41 H 7.569099 5.295114 5.825805 13.971493 4.711786 42 H 6.403019 3.226026 2.152159 12.889598 4.002485 43 H 3.357720 7.319636 8.675947 7.741084 5.824847 44 H 7.100250 2.102367 2.149253 11.905129 4.950401 45 H 4.105066 8.272080 9.904694 5.631901 7.116564 46 H 2.446785 5.796807 7.957565 5.651584 4.833226 47 H 5.842280 9.678022 11.460612 3.491130 8.905638 48 H 4.842190 7.688799 9.846580 3.492781 7.233047 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067795 0.000000 15 C 1.504566 2.904348 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818047 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444979 5.903705 4.274698 2.218506 19 C 4.435866 4.400179 2.450246 4.836802 5.823825 20 C 4.742190 4.801621 2.440974 4.680282 6.167010 21 C 4.894826 2.531137 3.606650 6.109617 5.429630 22 C 3.911152 4.572707 6.187378 4.755301 2.436552 23 C 5.068813 5.083769 2.796136 5.176071 6.524920 24 C 4.937105 5.568901 7.040521 5.325693 3.581817 25 C 5.633713 3.474503 4.212385 6.559425 6.142382 26 C 6.166601 6.699153 8.332881 6.603230 4.727325 27 C 5.217131 5.830133 7.057420 5.365891 4.119318 28 C 7.357796 7.829666 9.436960 7.676774 5.974429 29 C 6.579121 7.097618 8.327143 6.637433 5.504345 30 C 7.539899 8.008527 9.439463 7.696297 6.304057 31 C 8.914088 9.331415 10.738659 9.001629 7.714350 32 H 1.094437 2.813850 2.631894 2.150313 2.107714 33 H 2.798852 1.093089 3.463273 4.147566 2.578104 34 H 2.761833 1.089980 2.830704 4.230452 3.120604 35 H 2.164542 4.181929 3.539037 1.090978 2.742197 36 H 2.170719 4.235408 2.693895 1.093006 3.440645 37 H 2.163160 4.699219 4.009218 1.093038 2.718562 38 H 3.219683 2.408841 2.728672 3.779487 3.745093 39 H 3.758317 3.870536 2.129938 3.639791 4.941123 40 H 5.146289 5.084519 3.426270 5.612975 6.464292 41 H 5.626457 5.709690 3.426319 5.387839 7.025087 42 H 5.084486 2.870895 3.915541 6.385470 5.613508 43 H 4.945540 5.449209 7.188816 5.796473 3.496614 44 H 6.481075 4.457462 5.009888 7.274361 6.979283 45 H 6.353307 6.867883 8.598614 6.913290 4.857710 46 H 4.563716 5.238283 6.214049 4.601270 3.711204 47 H 8.297502 8.728330 10.419855 8.653553 6.871319 48 H 7.042621 7.535519 8.578692 6.964334 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638459 6.812396 0.000000 19 C 1.384575 2.782637 7.996994 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738764 4.286974 6.822376 4.496003 4.968156 22 C 6.654565 7.289053 1.372883 8.007193 8.555293 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913186 7.792710 1.469597 9.263343 9.160905 25 C 4.872964 4.317717 7.249476 5.538849 5.043204 26 C 9.123301 9.148834 2.509596 10.488300 10.514161 27 C 8.115584 7.575784 2.480455 9.415098 8.945822 28 C 10.319257 10.143264 3.778282 11.676396 11.521170 29 C 9.436320 8.743957 3.759877 10.718582 10.103319 30 C 10.464977 9.967248 4.270427 11.786432 11.340181 31 C 11.810356 11.184773 5.698906 13.117166 12.547709 32 H 2.737013 3.852668 4.305993 3.966690 4.819040 33 H 4.135343 4.487781 3.623209 5.466239 5.743390 34 H 2.891722 4.125678 4.780387 4.168581 5.119715 35 H 4.551934 3.838222 4.086938 5.570432 4.988471 36 H 3.353749 2.998930 5.341286 4.134724 3.840108 37 H 4.532379 4.627626 4.294395 5.493423 5.571663 38 H 4.015975 2.897299 4.925027 5.070322 4.216758 39 H 3.351529 1.084177 6.603573 3.866747 2.148514 40 H 2.152477 3.866009 8.649047 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668803 4.780938 7.095479 4.354119 5.341687 43 H 7.573029 8.328274 2.219346 8.915061 9.581341 44 H 5.759225 4.866047 7.954516 6.319972 5.496435 45 H 9.244688 9.539175 2.743427 10.612920 10.879290 46 H 7.354745 6.617993 2.667358 8.608577 7.975681 47 H 11.249574 11.172449 4.654133 12.615851 12.549395 48 H 9.777706 8.828050 4.627650 11.004635 10.153449 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037204 8.844632 0.000000 24 C 7.818854 2.537353 9.797079 0.000000 25 C 2.088739 7.657319 5.589390 7.946430 0.000000 26 C 8.862964 3.025483 11.097322 1.402697 9.064251 27 C 7.984613 3.773952 9.757038 1.402233 7.758574 28 C 9.902629 4.408293 12.201457 2.424119 9.891033 29 C 9.121969 4.955584 10.990910 2.424829 8.704871 30 C 10.024452 5.215432 12.158395 2.801035 9.731407 31 C 11.251948 6.620269 13.428512 4.229533 10.809381 32 H 4.930827 4.211479 4.838604 5.685552 6.023372 33 H 3.202862 3.816515 6.126076 4.650494 3.870170 34 H 2.644789 4.594470 5.109626 6.045798 4.134127 35 H 6.391995 4.863340 5.725947 4.887796 6.513151 36 H 6.129257 5.779493 4.314448 6.389370 6.559636 37 H 6.991322 4.636311 5.930455 5.351466 7.578926 38 H 3.677037 5.657208 5.118487 5.617430 3.140622 39 H 4.676570 7.271163 3.372597 7.414520 4.264844 40 H 5.005816 8.508706 2.162030 9.979213 6.286146 41 H 5.754887 9.427751 2.144408 9.833105 5.510603 42 H 1.081210 6.934984 5.133616 8.207295 3.148501 43 H 7.603481 1.080668 9.816030 2.946977 8.462069 44 H 3.134424 8.477105 6.176309 8.510949 1.081432 45 H 9.013509 2.728765 11.340502 2.164407 9.441476 46 H 7.379897 4.037999 8.852399 2.146097 7.047693 47 H 10.755510 5.068601 13.191478 3.407417 10.804172 48 H 9.450197 5.897565 11.144743 3.408387 8.807357 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137924 8.072444 7.516555 8.388428 33 H 5.725532 4.966916 6.828989 6.204615 7.040079 34 H 7.068902 6.511035 8.290271 7.818707 8.626432 35 H 6.226405 4.672861 7.165442 5.859254 7.012565 36 H 7.684393 6.353377 8.742036 7.592905 8.706719 37 H 6.512741 5.538106 7.608106 6.788593 7.732895 38 H 6.938094 5.278467 7.794424 6.355067 7.544653 39 H 8.800240 7.018356 9.686730 8.094060 9.376967 40 H 11.145379 10.239262 12.382388 11.570170 12.582153 41 H 11.211819 9.487213 12.145814 10.566710 11.856794 42 H 9.183101 8.533629 10.303093 9.726877 10.555316 43 H 2.918085 4.319902 4.253429 5.319738 5.296384 44 H 9.627925 8.173381 10.343185 8.998649 10.058114 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357854 3.258346 0.000000 34 H 9.988461 2.601625 1.779663 0.000000 35 H 8.253827 3.058795 4.256962 4.739252 0.000000 36 H 9.985160 2.498110 4.714011 4.523974 1.776346 37 H 9.041059 2.475311 4.855033 4.871367 1.774353 38 H 8.712672 4.031751 2.592359 3.460473 3.481579 39 H 10.525759 4.311673 4.524649 4.584619 3.532030 40 H 13.939626 4.492691 6.144238 4.648626 6.441880 41 H 13.001248 5.798414 6.596813 6.120344 5.549367 42 H 11.829041 4.890924 3.587054 2.544329 6.824871 43 H 6.630525 5.144576 4.654984 5.374499 5.920457 44 H 11.039439 6.955054 4.764171 5.186305 7.108650 45 H 4.580028 6.837082 5.912268 7.075727 6.696483 46 H 4.596277 5.570203 4.496115 6.015777 3.807109 47 H 2.674027 8.950322 7.709065 9.123511 8.187697 48 H 2.674469 8.045964 6.706579 8.351528 6.071912 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980839 4.814774 0.000000 39 H 3.154003 4.697134 2.411793 0.000000 40 H 4.939464 6.139854 6.048506 4.950082 0.000000 41 H 4.509785 6.277783 4.766567 2.499770 4.298833 42 H 6.393133 7.164723 4.507248 5.345647 4.643443 43 H 6.815848 5.598354 6.650649 8.331598 9.348621 44 H 7.243031 8.325245 3.664404 4.647511 7.102012 45 H 7.999361 6.732980 7.454336 9.302733 11.181031 46 H 5.516889 4.917090 4.383014 6.004417 9.485067 47 H 9.730282 8.526078 8.819293 10.742566 13.283893 48 H 7.835172 7.195812 6.452827 8.072256 11.914018 41 42 43 44 45 41 H 0.000000 42 H 6.217982 0.000000 43 H 10.472936 7.598092 0.000000 44 H 5.773464 4.165658 9.284037 0.000000 45 H 11.648925 9.211076 2.254685 10.087634 0.000000 46 H 8.470160 7.992390 4.791071 7.437507 4.296215 47 H 13.195943 11.108684 4.702319 11.263299 2.453247 48 H 10.512138 10.143970 6.341844 8.983020 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502346603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3487. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1199 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3487. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002864 -0.000001888 2 9 0.000000459 -0.000002124 -0.000000349 3 9 -0.000000223 0.000001405 0.000000446 4 8 -0.000000311 0.000001475 0.000000651 5 7 0.000000448 -0.000000978 0.000002625 6 7 -0.000000062 -0.000000270 -0.000001317 7 7 -0.000000379 0.000000427 0.000003826 8 7 0.000000021 -0.000000746 0.000005015 9 7 -0.000000390 0.000002165 -0.000000784 10 6 0.000000013 0.000000158 0.000000196 11 6 0.000000198 -0.000000381 -0.000001485 12 6 0.000000163 -0.000001259 0.000001374 13 6 0.000000051 0.000000430 0.000000427 14 6 -0.000000130 0.000001080 -0.000002545 15 6 0.000000289 -0.000001020 -0.000001828 16 6 0.000000214 -0.000000699 0.000000096 17 6 -0.000000567 0.000001902 0.000000377 18 6 0.000000461 -0.000001072 -0.000001559 19 6 -0.000000109 -0.000000413 -0.000000094 20 6 -0.000000384 0.000002245 0.000000699 21 6 0.000000131 -0.000001727 0.000003847 22 6 0.000000533 -0.000002717 -0.000002071 23 6 -0.000000262 0.000001061 0.000000386 24 6 0.000000008 -0.000000481 -0.000001468 25 6 -0.000000089 0.000000128 0.000004951 26 6 0.000000263 -0.000001274 -0.000001757 27 6 -0.000000167 0.000001024 -0.000000892 28 6 0.000000208 -0.000000580 -0.000001640 29 6 -0.000000325 0.000001740 -0.000000836 30 6 -0.000000167 0.000000877 -0.000001015 31 6 -0.000000265 0.000001625 -0.000000977 32 1 0.000000235 -0.000001272 -0.000001838 33 1 0.000000218 -0.000001401 0.000001336 34 1 0.000000425 -0.000002322 0.000001023 35 1 -0.000000315 0.000001903 -0.000002279 36 1 -0.000000254 0.000001455 -0.000002571 37 1 -0.000000008 0.000000656 -0.000003796 38 1 -0.000000328 0.000001378 0.000001755 39 1 -0.000000587 0.000002774 0.000000826 40 1 0.000000289 -0.000001293 -0.000000172 41 1 -0.000000675 0.000003374 0.000000991 42 1 0.000000399 -0.000002847 0.000003634 43 1 0.000000770 -0.000003584 -0.000002111 44 1 -0.000000416 0.000001153 0.000005899 45 1 0.000000559 -0.000002465 -0.000002089 46 1 -0.000000330 0.000001700 -0.000000770 47 1 0.000000288 -0.000001264 -0.000001802 48 1 -0.000000561 0.000002921 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005899 RMS 0.000001599 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 0.000000045 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 9.09D-12 DEPred=-1.72D-11 R=-5.28D-01 Trust test=-5.28D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.71442312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48187 0.51813 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 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-0.00000 -0.00001 D96 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D102 0.01069 -0.00000 -0.00001 0.00000 -0.00000 0.01068 D103 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00381 D104 -3.13138 -0.00000 -0.00001 0.00000 -0.00000 -3.13138 D105 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13811 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D108 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 -0.00000 0.00000 3.13330 D112 -0.00523 0.00000 0.00000 -0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.647038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702337 2.570470 2 9 0 -3.564998 -1.114171 1.737627 3 9 0 -6.999096 -1.095563 -1.435147 4 8 0 -0.862144 0.280410 -1.255497 5 7 0 -2.126948 2.034445 0.725078 6 7 0 1.548480 -1.023541 0.234884 7 7 0 -1.823592 2.734434 -0.388037 8 7 0 -3.505505 3.733555 0.729324 9 7 0 8.645253 0.941873 -1.674427 10 6 0 -1.552604 -0.212118 -0.136555 11 6 0 -0.885704 -1.564379 0.263643 12 6 0 -1.427511 0.802198 1.023171 13 6 0 -3.028601 -0.454411 -0.474304 14 6 0 -0.803192 -2.516047 -0.930988 15 6 0 0.477801 -1.384747 0.873810 16 6 0 -3.962325 -0.889771 0.466350 17 6 0 -3.505767 -0.248697 -1.770253 18 6 0 2.649115 -0.969160 1.059425 19 6 0 -5.297604 -1.112382 0.175624 20 6 0 -4.837412 -0.458852 -2.113370 21 6 0 -3.131514 2.640540 1.374636 22 6 0 2.401410 -1.305538 2.367209 23 6 0 -5.712467 -0.887614 -1.128197 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680139 3.741451 -0.342072 26 6 0 5.121813 -0.587511 1.254831 27 6 0 4.012592 -0.151040 -0.844325 28 6 0 6.331140 -0.200190 0.703336 29 6 0 5.217099 0.237928 -1.407367 30 6 0 6.385648 0.216269 -0.634573 31 6 0 7.631337 0.616214 -1.208082 32 1 0 -1.529125 -2.009809 1.028753 33 1 0 -0.369368 1.031723 1.173162 34 1 0 -1.842808 0.403440 1.948685 35 1 0 -0.146162 -2.103348 -1.697947 36 1 0 -1.793759 -2.677184 -1.363970 37 1 0 -0.405024 -3.482872 -0.612482 38 1 0 -1.058665 1.234926 -1.317601 39 1 0 -2.798055 0.078641 -2.523534 40 1 0 -5.985817 -1.448922 0.941728 41 1 0 -5.195621 -0.296157 -3.123575 42 1 0 -3.545606 2.261300 2.298606 43 1 0 3.084232 -1.338172 3.204187 44 1 0 -2.700296 4.504343 -1.108286 45 1 0 5.100817 -0.914032 2.289270 46 1 0 3.102721 -0.136453 -1.433692 47 1 0 7.236264 -0.220325 1.300810 48 1 0 5.259446 0.559876 -2.442484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433438 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063949 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330488 8.709492 3.119717 4.806281 7 N 5.921068 4.728922 6.523126 2.774725 1.349458 8 N 7.144558 4.951834 6.341174 4.780280 2.188015 9 N 9.346242 12.843662 15.778279 9.539583 11.090161 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142899 7.830639 3.016977 4.300897 16 C 5.223972 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252694 9.966286 4.387395 5.651922 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945897 3.797041 6.067251 4.199744 1.341055 22 C 1.710911 6.002584 10.142560 5.127379 5.861579 23 C 7.490147 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124445 5.184323 6.609312 25 C 7.062640 5.355855 6.576087 4.014755 2.087750 26 C 4.699993 8.716143 12.426204 6.546967 7.726567 27 C 4.971360 8.063124 11.067903 4.911035 6.703233 28 C 6.074220 9.991929 13.530336 7.470699 8.748333 29 C 6.288586 9.425730 12.288792 6.081289 7.855561 30 C 6.761532 10.315656 13.472684 7.274624 8.810148 31 C 8.186046 11.705953 14.731983 8.500249 10.048513 32 H 2.768401 2.334405 6.068546 3.302691 4.099464 33 H 3.267975 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946723 6.931623 2.527982 5.188052 36 H 4.785275 3.898743 5.440783 3.102747 5.164744 37 H 3.825528 4.595562 7.061006 3.845090 5.932526 38 H 5.197543 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446153 42 H 5.850913 3.421823 6.093934 4.874068 2.130738 43 H 2.446362 6.812726 11.102063 6.171100 6.684080 44 H 7.997372 6.357250 7.067211 4.608914 3.128953 45 H 4.430974 8.685661 12.661443 7.039103 7.961207 46 H 4.901271 7.447931 10.147247 3.990700 6.059912 47 H 6.773856 10.846983 14.522293 8.507036 9.648068 48 H 7.112381 9.906895 12.410764 6.241867 8.171085 6 7 8 9 10 6 N 0.000000 7 N 5.087364 0.000000 8 N 6.958246 2.252903 0.000000 9 N 7.607399 10.698822 12.696946 0.000000 10 C 3.226933 2.969654 4.486858 10.377526 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579279 2.425268 3.605171 10.428668 1.545785 13 C 4.666532 3.410018 4.383516 11.818154 1.533410 14 C 3.019469 5.376204 7.008328 10.088757 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653276 12.918548 2.574774 17 C 5.492392 3.693144 4.701725 12.209584 2.546597 18 C 1.376308 5.984720 7.752667 6.861462 4.433726 19 C 6.846917 5.213873 5.196278 14.214286 3.864318 20 C 6.827355 4.717728 5.237476 13.562336 3.841697 21 C 6.052013 2.196928 1.323246 12.283098 3.593648 22 C 2.313833 6.462460 7.935160 7.769895 4.806103 23 C 7.389033 5.365671 5.447592 14.484113 4.329446 24 C 2.452421 6.704197 8.605407 5.392099 5.544178 25 C 6.396815 1.322826 1.352472 11.742117 4.116343 26 C 3.741540 7.872292 9.663249 4.830548 6.828230 27 C 2.828038 6.526500 8.607452 4.831674 5.610355 28 C 4.875571 8.735145 10.594084 3.509015 7.928366 29 C 4.212727 7.539423 9.636840 3.509857 6.902637 30 C 5.068657 8.590317 10.586143 2.591064 7.965387 31 C 6.463134 9.723940 11.726065 1.162565 9.283269 32 H 3.327852 4.960025 6.081280 10.933324 2.142472 33 H 2.963548 2.729713 4.163201 9.454112 2.159293 34 H 4.058845 3.300632 3.916767 11.109288 2.193480 35 H 2.788123 5.285240 7.158649 9.303919 2.827150 36 H 4.057269 5.498995 6.957695 11.052916 2.764282 37 H 3.253078 6.381034 7.968076 10.129837 3.498754 38 H 3.782603 1.922947 4.052169 9.714898 1.932041 39 H 5.264602 3.544455 4.943679 11.507191 2.708017 40 H 7.579327 6.049204 5.749358 15.054182 4.727129 41 H 7.569097 5.295114 5.825796 13.971491 4.711786 42 H 6.403033 3.226026 2.152159 12.889644 4.002481 43 H 3.357720 7.319626 8.675943 7.741087 5.824844 44 H 7.100261 2.102367 2.149253 11.905175 4.950400 45 H 4.105070 8.272044 9.904659 5.631900 7.116553 46 H 2.446782 5.796891 7.957654 5.651584 4.833255 47 H 5.842281 9.678006 11.460601 3.491130 8.905633 48 H 4.842188 7.688880 9.846673 3.492782 7.233071 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903707 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429633 22 C 3.911152 4.572704 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568916 7.040524 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166603 6.699149 8.332879 6.603237 4.727326 27 C 5.217128 5.830174 7.057432 5.365868 4.119317 28 C 7.357797 7.829670 9.436959 7.676776 5.974430 29 C 6.579119 7.097659 8.327155 6.637411 5.504344 30 C 7.539898 8.008550 9.439469 7.696287 6.304057 31 C 8.914087 9.331441 10.738665 9.001617 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915534 6.385465 5.613511 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353311 6.867861 8.598606 6.913309 4.857713 46 H 4.563711 5.238344 6.214067 4.601232 3.711201 47 H 8.297504 8.728324 10.419850 8.653561 6.871320 48 H 7.042617 7.535574 8.578708 6.964302 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738759 4.286967 6.822387 4.495997 4.968148 22 C 6.654566 7.289050 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792710 1.469597 9.263347 9.160904 25 C 4.872962 4.317713 7.249483 5.538847 5.043200 26 C 9.123301 9.148829 2.509596 10.488300 10.514157 27 C 8.115596 7.575791 2.480455 9.415106 8.945825 28 C 10.319259 10.143261 3.778282 11.676397 11.521167 29 C 9.436331 8.743963 3.759877 10.718591 10.103323 30 C 10.464984 9.967250 4.270427 11.786438 11.340181 31 C 11.810364 11.184775 5.698906 13.117172 12.547709 32 H 2.737014 3.852671 4.305993 3.966692 4.819043 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780397 4.168582 5.119715 35 H 4.551928 3.838216 4.086938 5.570425 4.988463 36 H 3.353743 2.998931 5.341285 4.134717 3.840106 37 H 4.532377 4.627627 4.294390 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668795 4.780930 7.095493 4.354110 5.341677 43 H 7.573030 8.328271 2.219346 8.915063 9.581339 44 H 5.759224 4.866043 7.954522 6.319971 5.496432 45 H 9.244683 9.539167 2.743428 10.612917 10.879284 46 H 7.354762 6.618006 2.667358 8.608589 7.975689 47 H 11.249573 11.172443 4.654133 12.615850 12.549389 48 H 9.777722 8.828061 4.627650 11.004646 10.153456 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037197 8.844632 0.000000 24 C 7.818875 2.537353 9.797081 0.000000 25 C 2.088739 7.657313 5.589387 7.946447 0.000000 26 C 8.862961 3.025482 11.097320 1.402697 9.064241 27 C 7.984670 3.773954 9.757044 1.402233 7.758634 28 C 9.902636 4.408293 12.201456 2.424119 9.891034 29 C 9.122030 4.955586 10.990915 2.424830 8.704935 30 C 10.024489 5.215434 12.158397 2.801036 9.731441 31 C 11.251990 6.620270 13.428514 4.229534 10.809422 32 H 4.930824 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816510 6.126076 4.650512 3.870171 34 H 2.644789 4.594470 5.109626 6.045814 4.134127 35 H 6.391991 4.863344 5.725938 4.887792 6.513149 36 H 6.129252 5.779494 4.314443 6.389365 6.559636 37 H 6.991320 4.636315 5.930453 5.351454 7.578925 38 H 3.677036 5.657199 5.118488 5.617435 3.140621 39 H 4.676564 7.271159 3.372597 7.414519 4.264840 40 H 5.005811 8.508709 2.162030 9.979217 6.286145 41 H 5.754879 9.427748 2.144408 9.833103 5.510598 42 H 1.081211 6.934986 5.133607 8.207317 3.148502 43 H 7.603479 1.080668 9.816031 2.946978 8.462062 44 H 3.134424 8.477098 6.176307 8.510965 1.081432 45 H 9.013479 2.728764 11.340498 2.164408 9.441438 46 H 7.379978 4.038001 8.852407 2.146097 7.047783 47 H 10.755502 5.068601 13.191474 3.407417 10.804156 48 H 9.450279 5.897567 11.144750 3.408387 8.807449 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137921 8.072445 7.516552 8.388427 33 H 5.725527 4.966966 6.828993 6.204664 7.040107 34 H 7.068902 6.511073 8.290277 7.818745 8.626456 35 H 6.226413 4.672838 7.165445 5.859231 7.012556 36 H 7.684399 6.353358 8.742039 7.592885 8.706710 37 H 6.512749 5.538067 7.608106 6.788554 7.732875 38 H 6.938083 5.278498 7.794419 6.355099 7.544666 39 H 8.800233 7.018362 9.686724 8.094066 9.376967 40 H 11.145381 10.239271 12.382390 11.570179 12.582159 41 H 11.211814 9.487214 12.145809 10.566710 11.856792 42 H 9.183101 8.533684 10.303103 9.726936 10.555354 43 H 2.918084 4.319905 4.253430 5.319741 5.296386 44 H 9.627912 8.173441 10.343183 8.998716 10.058149 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357885 3.258344 0.000000 34 H 9.988487 2.601623 1.779663 0.000000 35 H 8.253816 3.058795 4.256965 4.739253 0.000000 36 H 9.985150 2.498109 4.714013 4.523973 1.776346 37 H 9.041036 2.475312 4.855034 4.871367 1.774353 38 H 8.712688 4.031751 2.592358 3.460473 3.481580 39 H 10.525759 4.311676 4.524648 4.584619 3.532025 40 H 13.939632 4.492691 6.144238 4.648626 6.441873 41 H 13.001246 5.798417 6.596812 6.120344 5.549359 42 H 11.829084 4.890920 3.587056 2.544329 6.824866 43 H 6.630528 5.144576 4.654978 5.374498 5.920461 44 H 11.039481 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837087 5.912240 7.075710 6.696504 46 H 4.596277 5.570198 4.496190 6.015831 3.807066 47 H 2.674027 8.950325 7.709057 9.123507 8.187707 48 H 2.674469 8.045959 6.706645 8.351578 6.071878 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980844 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939456 6.139851 6.048507 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393125 7.164719 4.507247 5.345640 4.643435 43 H 6.815850 5.598358 6.650639 8.331593 9.348624 44 H 7.243032 8.325244 3.664404 4.647507 7.102012 45 H 7.999378 6.733008 7.454312 9.302723 11.181030 46 H 5.516856 4.917030 4.383069 6.004430 9.485079 47 H 9.730290 8.526089 8.819280 10.742558 13.283894 48 H 7.835143 7.195758 6.452874 8.072266 11.914030 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472933 7.598094 0.000000 44 H 5.773460 4.165658 9.284028 0.000000 45 H 11.648919 9.211051 2.254680 10.087594 0.000000 46 H 8.470165 7.992467 4.791074 7.437599 4.296215 47 H 13.195936 11.108681 4.702318 11.263280 2.453246 48 H 10.512141 10.144049 6.341847 8.983118 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1499417342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1623 754. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000002937 -0.000002014 2 9 0.000000422 -0.000002120 -0.000000399 3 9 -0.000000315 0.000001384 0.000000432 4 8 -0.000000292 0.000001392 0.000000614 5 7 0.000000118 -0.000000910 0.000002883 6 7 0.000000109 -0.000000234 -0.000001401 7 7 -0.000000195 0.000000329 0.000003669 8 7 0.000000074 -0.000000948 0.000005121 9 7 -0.000000405 0.000002181 -0.000000789 10 6 -0.000000037 0.000000063 0.000000202 11 6 0.000000114 -0.000000352 -0.000001459 12 6 0.000000193 -0.000001203 0.000001335 13 6 -0.000000127 0.000000412 0.000000270 14 6 -0.000000137 0.000001001 -0.000002586 15 6 0.000000243 -0.000001017 -0.000001597 16 6 0.000000155 -0.000000684 -0.000000002 17 6 -0.000000375 0.000001880 0.000000637 18 6 0.000000282 -0.000001143 -0.000001603 19 6 0.000000103 -0.000000391 0.000000043 20 6 -0.000000465 0.000002235 0.000000670 21 6 0.000000248 -0.000001728 0.000003837 22 6 0.000000590 -0.000002653 -0.000001975 23 6 -0.000000201 0.000001087 0.000000391 24 6 0.000000114 -0.000000463 -0.000001455 25 6 -0.000000225 0.000000294 0.000005004 26 6 0.000000296 -0.000001302 -0.000001749 27 6 -0.000000179 0.000001078 -0.000000969 28 6 0.000000160 -0.000000648 -0.000001532 29 6 -0.000000379 0.000001759 -0.000000821 30 6 -0.000000167 0.000000902 -0.000001097 31 6 -0.000000246 0.000001611 -0.000000955 32 1 0.000000308 -0.000001246 -0.000001859 33 1 0.000000239 -0.000001378 0.000001364 34 1 0.000000431 -0.000002316 0.000000985 35 1 -0.000000308 0.000001918 -0.000002280 36 1 -0.000000223 0.000001477 -0.000002553 37 1 -0.000000024 0.000000664 -0.000003789 38 1 -0.000000337 0.000001450 0.000001745 39 1 -0.000000573 0.000002767 0.000000824 40 1 0.000000260 -0.000001293 -0.000000194 41 1 -0.000000700 0.000003376 0.000000941 42 1 0.000000447 -0.000002764 0.000003500 43 1 0.000000773 -0.000003584 -0.000002129 44 1 -0.000000394 0.000001148 0.000005866 45 1 0.000000556 -0.000002480 -0.000002107 46 1 -0.000000311 0.000001719 -0.000000757 47 1 0.000000313 -0.000001279 -0.000001799 48 1 -0.000000567 0.000002945 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000014 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= -2.41D-11 DEPred=-1.65D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.33560179D-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= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 -0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 -0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 -0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 0.00000 0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 -0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04273 -0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 0.00000 0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A43 2.05589 0.00000 0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A47 2.20582 -0.00000 0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21209 0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92217 0.00000 0.00000 -0.00000 -0.00000 1.92217 A58 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.25386 -0.00000 0.00000 -0.00000 -0.00000 2.25386 A60 2.06904 0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A64 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A65 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A66 2.00230 -0.00000 0.00000 0.00000 0.00000 2.00230 A67 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A68 2.15798 0.00000 0.00000 0.00000 0.00000 2.15798 A69 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A71 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A72 2.10987 0.00000 0.00000 -0.00000 -0.00000 2.10987 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D4 3.13422 0.00000 0.00000 -0.00000 -0.00000 3.13422 D5 -2.80787 -0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 0.00000 0.00000 3.10425 D9 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D10 -0.98690 0.00000 0.00000 0.00000 0.00000 -0.98690 D11 1.09876 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-0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.710419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702352 2.570471 2 9 0 -3.564995 -1.114157 1.737634 3 9 0 -6.999102 -1.095560 -1.435131 4 8 0 -0.862145 0.280393 -1.255507 5 7 0 -2.126937 2.034446 0.725060 6 7 0 1.548476 -1.023544 0.234887 7 7 0 -1.823582 2.734426 -0.388062 8 7 0 -3.505483 3.733564 0.729301 9 7 0 8.645242 0.941910 -1.674413 10 6 0 -1.552603 -0.212125 -0.136559 11 6 0 -0.885707 -1.564386 0.263646 12 6 0 -1.427503 0.802199 1.023160 13 6 0 -3.028602 -0.454415 -0.474303 14 6 0 -0.803197 -2.516061 -0.930980 15 6 0 0.477798 -1.384754 0.873813 16 6 0 -3.962325 -0.889765 0.466357 17 6 0 -3.505771 -0.248710 -1.770253 18 6 0 2.649113 -0.969167 1.059427 19 6 0 -5.297606 -1.112373 0.175636 20 6 0 -4.837417 -0.458862 -2.113364 21 6 0 -3.131495 2.640552 1.374619 22 6 0 2.401409 -1.305551 2.367210 23 6 0 -5.712471 -0.887614 -1.128185 24 6 0 3.944249 -0.567406 0.492924 25 6 0 -2.680122 3.741448 -0.342099 26 6 0 5.121817 -0.587556 1.254820 27 6 0 4.012578 -0.150989 -0.844306 28 6 0 6.331142 -0.200225 0.703328 29 6 0 5.217084 0.237989 -1.407346 30 6 0 6.385640 0.216288 -0.634564 31 6 0 7.631327 0.616243 -1.208070 32 1 0 -1.529129 -2.009809 1.028759 33 1 0 -0.369359 1.031720 1.173146 34 1 0 -1.842800 0.403448 1.948677 35 1 0 -0.146165 -2.103368 -1.697939 36 1 0 -1.793765 -2.677196 -1.363962 37 1 0 -0.405034 -3.482885 -0.612468 38 1 0 -1.058663 1.234909 -1.317617 39 1 0 -2.798059 0.078620 -2.523537 40 1 0 -5.985818 -1.448905 0.941744 41 1 0 -5.195628 -0.296174 -3.123570 42 1 0 -3.545584 2.261321 2.298595 43 1 0 3.084233 -1.338184 3.204187 44 1 0 -2.700279 4.504335 -1.108319 45 1 0 5.100828 -0.914121 2.289246 46 1 0 3.102702 -0.136369 -1.433664 47 1 0 7.236273 -0.220394 1.300792 48 1 0 5.259423 0.559978 -2.442450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600774 4.267208 6.291880 0.000000 5 N 5.063961 3.606525 6.180725 2.932413 0.000000 6 N 2.560063 5.330483 8.709491 3.119715 4.806270 7 N 5.921081 4.728921 6.523125 2.774725 1.349458 8 N 7.144570 4.951836 6.341182 4.780281 2.188015 9 N 9.346241 12.843651 15.778277 9.539575 11.090128 10 C 3.853434 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090944 6.362330 2.389893 3.834728 12 C 3.661523 2.958339 6.378668 2.405043 1.447931 13 C 5.010274 2.369735 4.135110 2.417387 2.906183 14 C 3.915798 4.088320 6.376616 2.815838 5.020146 15 C 1.747397 4.142897 7.830638 3.016979 4.300895 16 C 5.223973 1.350692 3.588875 3.734327 3.462165 17 C 6.250055 3.613555 3.610100 2.744753 3.652474 18 C 2.535535 6.252690 9.966285 4.387397 5.651915 19 C 6.530856 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649725 21 C 5.945908 3.797044 6.067258 4.199745 1.341055 22 C 1.710911 6.002581 10.142559 5.127385 5.861583 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631316 11.124444 5.184321 6.609297 25 C 7.062652 5.355856 6.576090 4.014755 2.087750 26 C 4.699992 8.716142 12.426205 6.546974 7.726575 27 C 4.971359 8.063109 11.067899 4.911018 6.703184 28 C 6.074219 9.991926 13.530337 7.470703 8.748332 29 C 6.288585 9.425716 12.288788 6.081272 7.855511 30 C 6.761531 10.315646 13.472682 7.274618 8.810121 31 C 8.186045 11.705943 14.731981 8.500242 10.048483 32 H 2.768400 2.334406 6.068543 3.302691 4.099465 33 H 3.267989 3.890440 7.435181 2.589534 2.072515 34 H 3.397292 2.305129 6.347018 3.353151 2.058671 35 H 4.379788 4.946727 6.931629 2.527981 5.188052 36 H 4.785271 3.898749 5.440787 3.102742 5.164744 37 H 3.825518 4.595564 7.061008 3.845089 5.932527 38 H 5.197554 4.597214 6.382297 0.976513 2.439876 39 H 6.458073 4.490934 4.495786 2.323010 3.850850 40 H 6.934186 2.570191 2.607898 5.836986 5.203042 41 H 8.351362 5.192241 2.596606 4.754068 5.446155 42 H 5.850922 3.421828 6.093944 4.874070 2.130738 43 H 2.446363 6.812723 11.102062 6.171106 6.684085 44 H 7.997385 6.357250 7.067213 4.608914 3.128953 45 H 4.430973 8.685666 12.661446 7.039118 7.961238 46 H 4.901270 7.447911 10.147240 3.990669 6.059838 47 H 6.773856 10.846983 14.522296 8.507045 9.648081 48 H 7.112380 9.906876 12.410759 6.241842 8.171015 6 7 8 9 10 6 N 0.000000 7 N 5.087354 0.000000 8 N 6.958235 2.252903 0.000000 9 N 7.607399 10.698788 12.696901 0.000000 10 C 3.226929 2.969654 4.486860 10.377516 0.000000 11 C 2.493709 4.447933 5.928603 10.043733 1.559976 12 C 3.579269 2.425268 3.605171 10.428644 1.545785 13 C 4.666530 3.410017 4.383520 11.818147 1.533410 14 C 3.019473 5.376202 7.008330 10.088769 2.549673 15 C 1.298095 4.884293 6.487264 8.866451 2.553124 16 C 5.517282 4.294067 4.653280 12.918540 2.574774 17 C 5.492392 3.693144 4.701731 12.209581 2.546597 18 C 1.376308 5.984715 7.752659 6.861462 4.433725 19 C 6.846914 5.213872 5.196283 14.214280 3.864318 20 C 6.827355 4.717728 5.237484 13.562335 3.841697 21 C 6.052001 2.196928 1.323246 12.283058 3.593650 22 C 2.313833 6.462467 7.935162 7.769893 4.806106 23 C 7.389032 5.365670 5.447599 14.484110 4.329446 24 C 2.452421 6.704185 8.605389 5.392098 5.544173 25 C 6.396805 1.322826 1.352472 11.742076 4.116343 26 C 3.741539 7.872305 9.663258 4.830548 6.828233 27 C 2.828040 6.526449 8.607395 4.831674 5.610338 28 C 4.875570 8.735148 10.594081 3.509015 7.928366 29 C 4.212728 7.539370 9.636777 3.509857 6.902620 30 C 5.068657 8.590291 10.586108 2.591064 7.965379 31 C 6.463134 9.723909 11.726024 1.162565 9.283260 32 H 3.327853 4.960025 6.081282 10.933325 2.142472 33 H 2.963534 2.729714 4.163200 9.454083 2.159293 34 H 4.058834 3.300632 3.916767 11.109264 2.193480 35 H 2.788126 5.285239 7.158652 9.303930 2.827150 36 H 4.057272 5.498992 6.957699 11.052926 2.764281 37 H 3.253086 6.381033 7.968078 10.129858 3.498754 38 H 3.782599 1.922946 4.052170 9.714882 1.932041 39 H 5.264602 3.544455 4.943685 11.507189 2.708017 40 H 7.579325 6.049202 5.749363 15.054175 4.727130 41 H 7.569098 5.295114 5.825804 13.971492 4.711786 42 H 6.403021 3.226026 2.152159 12.889603 4.002484 43 H 3.357720 7.319634 8.675946 7.741085 5.824847 44 H 7.100251 2.102367 2.149253 11.905132 4.950401 45 H 4.105066 8.272080 9.904696 5.631901 7.116564 46 H 2.446785 5.796810 7.957569 5.651584 4.833227 47 H 5.842280 9.678024 11.460615 3.491130 8.905638 48 H 4.842190 7.688803 9.846585 3.492781 7.233048 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901188 3.067794 0.000000 15 C 1.504566 2.904349 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818046 4.486171 17 C 3.568260 3.636861 1.396242 3.626178 4.914316 18 C 3.671853 4.444980 5.903705 4.274698 2.218506 19 C 4.435866 4.400179 2.450246 4.836801 5.823825 20 C 4.742190 4.801621 2.440974 4.680281 6.167010 21 C 4.894826 2.531137 3.606649 6.109616 5.429631 22 C 3.911152 4.572707 6.187378 4.755301 2.436552 23 C 5.068813 5.083769 2.796136 5.176070 6.524920 24 C 4.937105 5.568903 7.040521 5.325692 3.581817 25 C 5.633713 3.474503 4.212384 6.559424 6.142382 26 C 6.166601 6.699155 8.332881 6.603230 4.727325 27 C 5.217130 5.830136 7.057421 5.365889 4.119318 28 C 7.357796 7.829669 9.436960 7.676773 5.974429 29 C 6.579121 7.097621 8.327144 6.637431 5.504344 30 C 7.539899 8.008530 9.439464 7.696296 6.304057 31 C 8.914088 9.331418 10.738659 9.001628 7.714350 32 H 1.094437 2.813850 2.631894 2.150313 2.107714 33 H 2.798852 1.093089 3.463272 4.147566 2.578105 34 H 2.761834 1.089980 2.830704 4.230452 3.120605 35 H 2.164542 4.181929 3.539035 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093007 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408842 2.728672 3.779487 3.745092 39 H 3.758317 3.870536 2.129938 3.639791 4.941122 40 H 5.146288 5.084519 3.426270 5.612974 6.464292 41 H 5.626456 5.709690 3.426319 5.387838 7.025087 42 H 5.084486 2.870895 3.915540 6.385469 5.613508 43 H 4.945540 5.449209 7.188816 5.796473 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979283 45 H 6.353307 6.867884 8.598614 6.913290 4.857710 46 H 4.563715 5.238286 6.214049 4.601268 3.711203 47 H 8.297502 8.728332 10.419855 8.653552 6.871319 48 H 7.042620 7.535523 8.578692 6.964332 6.135431 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638460 6.812396 0.000000 19 C 1.384575 2.782637 7.996995 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738764 4.286973 6.822378 4.496003 4.968155 22 C 6.654565 7.289052 1.372883 8.007193 8.555292 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913187 7.792709 1.469597 9.263343 9.160904 25 C 4.872964 4.317717 7.249477 5.538849 5.043204 26 C 9.123302 9.148833 2.509596 10.488300 10.514160 27 C 8.115584 7.575784 2.480455 9.415098 8.945820 28 C 10.319258 10.143264 3.778282 11.676397 11.521169 29 C 9.436320 8.743956 3.759877 10.718582 10.103318 30 C 10.464978 9.967247 4.270427 11.786433 11.340180 31 C 11.810357 11.184773 5.698906 13.117166 12.547708 32 H 2.737013 3.852668 4.305993 3.966690 4.819040 33 H 4.135343 4.487781 3.623210 5.466240 5.743390 34 H 2.891722 4.125678 4.780389 4.168581 5.119715 35 H 4.551932 3.838220 4.086938 5.570430 4.988468 36 H 3.353748 2.998930 5.341286 4.134722 3.840107 37 H 4.532379 4.627626 4.294394 5.493423 5.571662 38 H 4.015975 2.897299 4.925027 5.070322 4.216758 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866009 8.649048 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668802 4.780937 7.095482 4.354118 5.341686 43 H 7.573029 8.328274 2.219346 8.915062 9.581340 44 H 5.759225 4.866046 7.954517 6.319972 5.496435 45 H 9.244688 9.539174 2.743427 10.612920 10.879290 46 H 7.354745 6.617992 2.667358 8.608576 7.975680 47 H 11.249575 11.172449 4.654133 12.615852 12.549395 48 H 9.777707 8.828049 4.627650 11.004635 10.153448 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037204 8.844632 0.000000 24 C 7.818857 2.537353 9.797079 0.000000 25 C 2.088739 7.657318 5.589390 7.946432 0.000000 26 C 8.862967 3.025483 11.097321 1.402697 9.064253 27 C 7.984617 3.773952 9.757038 1.402233 7.758577 28 C 9.902633 4.408293 12.201457 2.424119 9.891036 29 C 9.121973 4.955584 10.990909 2.424829 8.704874 30 C 10.024457 5.215433 12.158394 2.801035 9.731410 31 C 11.251953 6.620269 13.428511 4.229534 10.809385 32 H 4.930827 4.211479 4.838604 5.685552 6.023371 33 H 3.202862 3.816514 6.126076 4.650497 3.870171 34 H 2.644789 4.594471 5.109626 6.045801 4.134127 35 H 6.391994 4.863341 5.725944 4.887796 6.513150 36 H 6.129256 5.779493 4.314447 6.389369 6.559636 37 H 6.991322 4.636311 5.930454 5.351464 7.578926 38 H 3.677037 5.657207 5.118487 5.617430 3.140621 39 H 4.676569 7.271162 3.372597 7.414519 4.264843 40 H 5.005816 8.508706 2.162030 9.979213 6.286146 41 H 5.754886 9.427750 2.144408 9.833104 5.510602 42 H 1.081211 6.934985 5.133616 8.207298 3.148501 43 H 7.603481 1.080668 9.816031 2.946977 8.462068 44 H 3.134424 8.477104 6.176309 8.510951 1.081432 45 H 9.013511 2.728765 11.340502 2.164407 9.441477 46 H 7.379901 4.037999 8.852398 2.146097 7.047697 47 H 10.755513 5.068601 13.191477 3.407417 10.804174 48 H 9.450202 5.897565 11.144742 3.408387 8.807361 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805071 6.137923 8.072444 7.516554 8.388428 33 H 5.725534 4.966920 6.828992 6.204619 7.040082 34 H 7.068905 6.511038 8.290274 7.818710 8.626436 35 H 6.226405 4.672860 7.165441 5.859252 7.012564 36 H 7.684393 6.353376 8.742035 7.592904 8.706718 37 H 6.512739 5.538102 7.608103 6.788589 7.732892 38 H 6.938094 5.278468 7.794424 6.355069 7.544654 39 H 8.800239 7.018355 9.686729 8.094059 9.376966 40 H 11.145380 10.239262 12.382388 11.570171 12.582154 41 H 11.211818 9.487211 12.145813 10.566708 11.856793 42 H 9.183104 8.533633 10.303097 9.726881 10.555321 43 H 2.918085 4.319902 4.253430 5.319738 5.296384 44 H 9.627926 8.173384 10.343187 8.998653 10.058117 45 H 1.084952 3.403793 2.130364 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357858 3.258345 0.000000 34 H 9.988464 2.601624 1.779663 0.000000 35 H 8.253826 3.058795 4.256962 4.739252 0.000000 36 H 9.985159 2.498109 4.714011 4.523974 1.776346 37 H 9.041056 2.475312 4.855033 4.871367 1.774353 38 H 8.712673 4.031751 2.592359 3.460473 3.481579 39 H 10.525758 4.311674 4.524649 4.584619 3.532028 40 H 13.939626 4.492690 6.144238 4.648626 6.441878 41 H 13.001247 5.798414 6.596813 6.120344 5.549364 42 H 11.829046 4.890924 3.587054 2.544329 6.824870 43 H 6.630525 5.144576 4.654983 5.374499 5.920457 44 H 11.039443 6.955053 4.764171 5.186305 7.108649 45 H 4.580028 6.837082 5.912269 7.075730 6.696484 46 H 4.596277 5.570203 4.496120 6.015781 3.807107 47 H 2.674027 8.950322 7.709067 9.123513 8.187696 48 H 2.674469 8.045964 6.706584 8.351531 6.071910 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980840 4.814774 0.000000 39 H 3.154004 4.697134 2.411793 0.000000 40 H 4.939462 6.139854 6.048506 4.950082 0.000000 41 H 4.509785 6.277783 4.766567 2.499770 4.298833 42 H 6.393132 7.164722 4.507248 5.345646 4.643443 43 H 6.815848 5.598354 6.650647 8.331597 9.348622 44 H 7.243031 8.325244 3.664403 4.647510 7.102012 45 H 7.999361 6.732979 7.454336 9.302732 11.181032 46 H 5.516887 4.917087 4.383016 6.004416 9.485067 47 H 9.730281 8.526076 8.819293 10.742565 13.283894 48 H 7.835170 7.195807 6.452829 8.072254 11.914018 41 42 43 44 45 41 H 0.000000 42 H 6.217981 0.000000 43 H 10.472936 7.598093 0.000000 44 H 5.773463 4.165658 9.284035 0.000000 45 H 11.648924 9.211079 2.254685 10.087635 0.000000 46 H 8.470159 7.992395 4.791071 7.437510 4.296215 47 H 13.195942 11.108689 4.702319 11.263300 2.453247 48 H 10.512136 10.143975 6.341844 8.983024 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625085 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1502418125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 3443 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000002894 -0.000001917 2 9 0.000000470 -0.000002141 -0.000000272 3 9 -0.000000189 0.000001407 0.000000460 4 8 -0.000000309 0.000001404 0.000000651 5 7 0.000000238 -0.000000917 0.000002796 6 7 -0.000000023 -0.000000272 -0.000001389 7 7 -0.000000216 0.000000448 0.000003639 8 7 0.000000025 -0.000000948 0.000005178 9 7 -0.000000515 0.000002121 -0.000000736 10 6 0.000000037 0.000000129 0.000000190 11 6 0.000000145 -0.000000376 -0.000001517 12 6 0.000000219 -0.000001327 0.000001352 13 6 0.000000068 0.000000452 0.000000347 14 6 -0.000000126 0.000001059 -0.000002573 15 6 0.000000304 -0.000000988 -0.000001741 16 6 0.000000116 -0.000000696 0.000000010 17 6 -0.000000527 0.000001902 0.000000428 18 6 0.000000347 -0.000001100 -0.000001606 19 6 -0.000000087 -0.000000408 -0.000000089 20 6 -0.000000432 0.000002230 0.000000725 21 6 0.000000074 -0.000001644 0.000003881 22 6 0.000000540 -0.000002700 -0.000001957 23 6 -0.000000276 0.000001061 0.000000386 24 6 0.000000105 -0.000000469 -0.000001430 25 6 -0.000000108 0.000000177 0.000004947 26 6 0.000000242 -0.000001278 -0.000001746 27 6 -0.000000220 0.000001019 -0.000000911 28 6 0.000000162 -0.000000636 -0.000001462 29 6 -0.000000424 0.000001743 -0.000000918 30 6 -0.000000279 0.000000848 -0.000000994 31 6 0.000000097 0.000001742 -0.000001128 32 1 0.000000263 -0.000001267 -0.000001833 33 1 0.000000229 -0.000001381 0.000001350 34 1 0.000000422 -0.000002312 0.000001008 35 1 -0.000000324 0.000001902 -0.000002265 36 1 -0.000000236 0.000001465 -0.000002559 37 1 -0.000000017 0.000000662 -0.000003793 38 1 -0.000000340 0.000001421 0.000001763 39 1 -0.000000575 0.000002775 0.000000835 40 1 0.000000292 -0.000001294 -0.000000181 41 1 -0.000000681 0.000003378 0.000000973 42 1 0.000000448 -0.000002798 0.000003519 43 1 0.000000769 -0.000003586 -0.000002124 44 1 -0.000000406 0.000001168 0.000005867 45 1 0.000000561 -0.000002452 -0.000002104 46 1 -0.000000322 0.000001698 -0.000000778 47 1 0.000000329 -0.000001252 -0.000001799 48 1 -0.000000543 0.000002925 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000047 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= -8.64D-12 DEPred=-4.71D-12 R= 1.83D+00 Trust test= 1.83D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.83907766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25942 0.74058 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 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 0.00000 -0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 -0.00000 -0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R15 2.19693 -0.00000 0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R23 2.05976 0.00000 -0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 -0.00000 0.00000 -0.00000 2.06165 R27 2.06548 0.00000 -0.00000 0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 -0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 -0.00000 0.00000 -0.00000 2.64994 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.771193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702339 2.570471 2 9 0 -3.564997 -1.114168 1.737629 3 9 0 -6.999097 -1.095563 -1.435144 4 8 0 -0.862144 0.280406 -1.255499 5 7 0 -2.126946 2.034445 0.725074 6 7 0 1.548479 -1.023542 0.234885 7 7 0 -1.823590 2.734432 -0.388043 8 7 0 -3.505501 3.733557 0.729318 9 7 0 8.645251 0.941881 -1.674424 10 6 0 -1.552604 -0.212119 -0.136555 11 6 0 -0.885705 -1.564380 0.263644 12 6 0 -1.427509 0.802199 1.023169 13 6 0 -3.028601 -0.454412 -0.474304 14 6 0 -0.803193 -2.516050 -0.930986 15 6 0 0.477800 -1.384748 0.873811 16 6 0 -3.962325 -0.889769 0.466351 17 6 0 -3.505768 -0.248700 -1.770253 18 6 0 2.649115 -0.969162 1.059426 19 6 0 -5.297604 -1.112380 0.175626 20 6 0 -4.837412 -0.458855 -2.113369 21 6 0 -3.131510 2.640542 1.374632 22 6 0 2.401410 -1.305540 2.367210 23 6 0 -5.712468 -0.887614 -1.128194 24 6 0 3.944252 -0.567406 0.492922 25 6 0 -2.680136 3.741450 -0.342078 26 6 0 5.121814 -0.587523 1.254828 27 6 0 4.012589 -0.151027 -0.844320 28 6 0 6.331141 -0.200200 0.703334 29 6 0 5.217096 0.237943 -1.407362 30 6 0 6.385646 0.216273 -0.634571 31 6 0 7.631335 0.616220 -1.208080 32 1 0 -1.529126 -2.009809 1.028755 33 1 0 -0.369366 1.031723 1.173158 34 1 0 -1.842807 0.403442 1.948683 35 1 0 -0.146163 -2.103352 -1.697945 36 1 0 -1.793761 -2.677187 -1.363967 37 1 0 -0.405026 -3.482874 -0.612479 38 1 0 -1.058665 1.234922 -1.317605 39 1 0 -2.798055 0.078636 -2.523535 40 1 0 -5.985817 -1.448918 0.941732 41 1 0 -5.195622 -0.296161 -3.123574 42 1 0 -3.545602 2.261305 2.298603 43 1 0 3.084232 -1.338174 3.204187 44 1 0 -2.700293 4.504341 -1.108294 45 1 0 5.100820 -0.914055 2.289264 46 1 0 3.102716 -0.136431 -1.433685 47 1 0 7.236267 -0.220344 1.300805 48 1 0 5.259440 0.559901 -2.442475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063951 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709492 3.119716 4.806279 7 N 5.921071 4.728922 6.523125 2.774725 1.349457 8 N 7.144560 4.951834 6.341176 4.780280 2.188015 9 N 9.346241 12.843660 15.778278 9.539581 11.090154 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661514 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462164 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387395 5.651920 19 C 6.530857 2.332763 2.343063 4.864286 4.500830 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945899 3.797042 6.067253 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127380 5.861580 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124445 5.184323 6.609309 25 C 7.062642 5.355855 6.576087 4.014755 2.087750 26 C 4.699993 8.716143 12.426204 6.546969 7.726570 27 C 4.971360 8.063120 11.067902 4.911031 6.703221 28 C 6.074220 9.991929 13.530336 7.470700 8.748334 29 C 6.288586 9.425727 12.288791 6.081284 7.855549 30 C 6.761531 10.315654 13.472683 7.274622 8.810142 31 C 8.186046 11.705951 14.731982 8.500247 10.048507 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267977 3.890441 7.435181 2.589533 2.072515 34 H 3.397284 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946724 6.931624 2.527982 5.188052 36 H 4.785274 3.898744 5.440784 3.102746 5.164744 37 H 3.825526 4.595563 7.061007 3.845090 5.932526 38 H 5.197546 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754068 5.446154 42 H 5.850914 3.421824 6.093937 4.874069 2.130738 43 H 2.446363 6.812725 11.102062 6.171101 6.684081 44 H 7.997374 6.357250 7.067211 4.608913 3.128953 45 H 4.430974 8.685663 12.661444 7.039107 7.961215 46 H 4.901271 7.447926 10.147245 3.990692 6.059894 47 H 6.773856 10.846983 14.522294 8.507038 9.648072 48 H 7.112381 9.906890 12.410763 6.241861 8.171068 6 7 8 9 10 6 N 0.000000 7 N 5.087362 0.000000 8 N 6.958244 2.252903 0.000000 9 N 7.607399 10.698815 12.696936 0.000000 10 C 3.226932 2.969654 4.486859 10.377524 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428663 1.545785 13 C 4.666531 3.410017 4.383517 11.818153 1.533410 14 C 3.019469 5.376203 7.008328 10.088760 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294067 4.653277 12.918546 2.574774 17 C 5.492392 3.693144 4.701726 12.209583 2.546597 18 C 1.376308 5.984719 7.752666 6.861462 4.433726 19 C 6.846916 5.213872 5.196279 14.214285 3.864318 20 C 6.827355 4.717728 5.237478 13.562335 3.841697 21 C 6.052010 2.196928 1.323246 12.283089 3.593648 22 C 2.313833 6.462462 7.935161 7.769894 4.806104 23 C 7.389033 5.365670 5.447594 14.484112 4.329446 24 C 2.452421 6.704195 8.605404 5.392099 5.544177 25 C 6.396813 1.322826 1.352472 11.742108 4.116343 26 C 3.741540 7.872296 9.663253 4.830548 6.828231 27 C 2.828039 6.526488 8.607439 4.831675 5.610351 28 C 4.875571 8.735147 10.594085 3.509015 7.928366 29 C 4.212727 7.539411 9.636825 3.509857 6.902633 30 C 5.068657 8.590312 10.586135 2.591064 7.965385 31 C 6.463134 9.723933 11.726056 1.162565 9.283267 32 H 3.327852 4.960025 6.081280 10.933325 2.142472 33 H 2.963545 2.729713 4.163201 9.454106 2.159293 34 H 4.058843 3.300632 3.916767 11.109283 2.193480 35 H 2.788124 5.285240 7.158649 9.303922 2.827150 36 H 4.057270 5.498994 6.957696 11.052918 2.764282 37 H 3.253079 6.381034 7.968076 10.129842 3.498754 38 H 3.782603 1.922947 4.052169 9.714894 1.932041 39 H 5.264602 3.544455 4.943681 11.507191 2.708017 40 H 7.579327 6.049203 5.749359 15.054180 4.727129 41 H 7.569097 5.295114 5.825798 13.971491 4.711786 42 H 6.403031 3.226026 2.152159 12.889636 4.002482 43 H 3.357720 7.319628 8.675944 7.741087 5.824844 44 H 7.100259 2.102367 2.149252 11.905166 4.950400 45 H 4.105069 8.272054 9.904670 5.631901 7.116556 46 H 2.446783 5.796871 7.957633 5.651584 4.833248 47 H 5.842281 9.678012 11.460606 3.491130 8.905635 48 H 4.842188 7.688862 9.846652 3.492782 7.233065 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572705 6.187377 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176067 6.524920 24 C 4.937105 5.568913 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166602 6.699151 8.332880 6.603234 4.727326 27 C 5.217129 5.830165 7.057429 5.365873 4.119317 28 C 7.357797 7.829671 9.436960 7.676775 5.974430 29 C 6.579119 7.097650 8.327152 6.637416 5.504344 30 C 7.539898 8.008546 9.439468 7.696289 6.304057 31 C 8.914088 9.331437 10.738664 9.001619 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728672 3.779489 3.745090 39 H 3.758317 3.870536 2.129939 3.639792 4.941121 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915535 6.385466 5.613510 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353310 6.867868 8.598608 6.913303 4.857713 46 H 4.563712 5.238330 6.214063 4.601241 3.711202 47 H 8.297504 8.728327 10.419852 8.653558 6.871320 48 H 7.042618 7.535562 8.578704 6.964309 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738760 4.286968 6.822385 4.495999 4.968150 22 C 6.654566 7.289051 1.372883 8.007195 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792710 1.469597 9.263346 9.160904 25 C 4.872962 4.317714 7.249482 5.538847 5.043201 26 C 9.123302 9.148830 2.509596 10.488300 10.514157 27 C 8.115593 7.575789 2.480454 9.415104 8.945824 28 C 10.319259 10.143261 3.778282 11.676397 11.521167 29 C 9.436329 8.743961 3.759877 10.718589 10.103321 30 C 10.464983 9.967249 4.270427 11.786436 11.340180 31 C 11.810363 11.184775 5.698906 13.117171 12.547709 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623217 5.466240 5.743389 34 H 2.891723 4.125678 4.780395 4.168582 5.119715 35 H 4.551928 3.838216 4.086938 5.570426 4.988464 36 H 3.353744 2.998930 5.341285 4.134718 3.840106 37 H 4.532377 4.627626 4.294391 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152476 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668797 4.780932 7.095491 4.354112 5.341679 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759224 4.866044 7.954521 6.319971 5.496432 45 H 9.244685 9.539169 2.743428 10.612918 10.879285 46 H 7.354758 6.618002 2.667358 8.608586 7.975686 47 H 11.249574 11.172445 4.654133 12.615851 12.549391 48 H 9.777718 8.828057 4.627650 11.004643 10.153453 21 22 23 24 25 21 C 0.000000 22 C 6.868040 0.000000 23 C 5.037199 8.844632 0.000000 24 C 7.818871 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589388 7.946444 0.000000 26 C 8.862964 3.025483 11.097320 1.402697 9.064245 27 C 7.984658 3.773953 9.757042 1.402233 7.758620 28 C 9.902637 4.408293 12.201456 2.424119 9.891036 29 C 9.122017 4.955585 10.990913 2.424830 8.704921 30 C 10.024482 5.215433 12.158396 2.801036 9.731435 31 C 11.251982 6.620270 13.428513 4.229534 10.809414 32 H 4.930825 4.211480 4.838606 5.685552 6.023370 33 H 3.202863 3.816511 6.126076 4.650509 3.870171 34 H 2.644789 4.594470 5.109626 6.045811 4.134127 35 H 6.391992 4.863344 5.725939 4.887793 6.513149 36 H 6.129253 5.779494 4.314443 6.389366 6.559636 37 H 6.991320 4.636314 5.930453 5.351456 7.578925 38 H 3.677036 5.657201 5.118488 5.617434 3.140621 39 H 4.676565 7.271159 3.372597 7.414518 4.264841 40 H 5.005812 8.508708 2.162030 9.979217 6.286145 41 H 5.754880 9.427749 2.144408 9.833103 5.510599 42 H 1.081211 6.934986 5.133609 8.207313 3.148502 43 H 7.603480 1.080668 9.816031 2.946977 8.462063 44 H 3.134424 8.477099 6.176308 8.510962 1.081432 45 H 9.013489 2.728764 11.340499 2.164408 9.441449 46 H 7.379959 4.038000 8.852405 2.146097 7.047762 47 H 10.755506 5.068601 13.191475 3.407417 10.804162 48 H 9.450260 5.897566 11.144748 3.408387 8.807428 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137921 8.072445 7.516552 8.388427 33 H 5.725530 4.966956 6.828994 6.204654 7.040102 34 H 7.068903 6.511065 8.290277 7.818737 8.626452 35 H 6.226411 4.672843 7.165444 5.859236 7.012557 36 H 7.684397 6.353362 8.742037 7.592890 8.706712 37 H 6.512745 5.538075 7.608104 6.788562 7.732878 38 H 6.938086 5.278491 7.794421 6.355092 7.544664 39 H 8.800234 7.018360 9.686725 8.094063 9.376967 40 H 11.145381 10.239269 12.382390 11.570177 12.582158 41 H 11.211815 9.487213 12.145810 10.566709 11.856791 42 H 9.183103 8.533672 10.303103 9.726923 10.555347 43 H 2.918085 4.319904 4.253430 5.319740 5.296386 44 H 9.627917 8.173427 10.343186 8.998701 10.058142 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357880 3.258344 0.000000 34 H 9.988482 2.601623 1.779663 0.000000 35 H 8.253818 3.058795 4.256965 4.739252 0.000000 36 H 9.985152 2.498109 4.714013 4.523973 1.776346 37 H 9.041040 2.475312 4.855034 4.871367 1.774353 38 H 8.712685 4.031751 2.592359 3.460473 3.481579 39 H 10.525759 4.311676 4.524648 4.584619 3.532025 40 H 13.939631 4.492691 6.144238 4.648626 6.441874 41 H 13.001245 5.798416 6.596812 6.120344 5.549360 42 H 11.829076 4.890920 3.587056 2.544329 6.824867 43 H 6.630527 5.144576 4.654979 5.374498 5.920460 44 H 11.039473 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837086 5.912249 7.075716 6.696499 46 H 4.596278 5.570199 4.496173 6.015819 3.807076 47 H 2.674027 8.950324 7.709061 9.123510 8.187704 48 H 2.674470 8.045961 6.706630 8.351567 6.071886 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939457 6.139852 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345641 4.643437 43 H 6.815850 5.598357 6.650641 8.331594 9.348624 44 H 7.243032 8.325244 3.664403 4.647508 7.102011 45 H 7.999374 6.732999 7.454318 9.302725 11.181031 46 H 5.516864 4.917044 4.383056 6.004426 9.485076 47 H 9.730287 8.526085 8.819284 10.742560 13.283894 48 H 7.835149 7.195770 6.452863 8.072263 11.914027 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598093 0.000000 44 H 5.773461 4.165658 9.284029 0.000000 45 H 11.648920 9.211059 2.254682 10.087605 0.000000 46 H 8.470163 7.992449 4.791073 7.437578 4.296215 47 H 13.195937 11.108684 4.702319 11.263286 2.453246 48 H 10.512139 10.144031 6.341846 8.983095 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500077841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2135 1086. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2828 2534. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000002940 -0.000002010 2 9 0.000000411 -0.000002112 -0.000000435 3 9 -0.000000348 0.000001381 0.000000423 4 8 -0.000000285 0.000001393 0.000000609 5 7 0.000000135 -0.000000934 0.000002880 6 7 0.000000122 -0.000000239 -0.000001397 7 7 -0.000000210 0.000000306 0.000003732 8 7 0.000000054 -0.000000908 0.000005097 9 7 -0.000000375 0.000002182 -0.000000805 10 6 -0.000000065 0.000000079 0.000000226 11 6 0.000000115 -0.000000350 -0.000001475 12 6 0.000000180 -0.000001187 0.000001346 13 6 -0.000000160 0.000000395 0.000000273 14 6 -0.000000132 0.000001009 -0.000002597 15 6 0.000000218 -0.000001017 -0.000001597 16 6 0.000000201 -0.000000678 0.000000006 17 6 -0.000000349 0.000001882 0.000000669 18 6 0.000000311 -0.000001141 -0.000001602 19 6 0.000000117 -0.000000395 0.000000066 20 6 -0.000000451 0.000002245 0.000000639 21 6 0.000000301 -0.000001766 0.000003808 22 6 0.000000601 -0.000002641 -0.000001987 23 6 -0.000000203 0.000001080 0.000000407 24 6 0.000000107 -0.000000461 -0.000001461 25 6 -0.000000237 0.000000316 0.000004996 26 6 0.000000266 -0.000001296 -0.000001758 27 6 -0.000000168 0.000001062 -0.000000942 28 6 0.000000177 -0.000000630 -0.000001546 29 6 -0.000000362 0.000001754 -0.000000819 30 6 -0.000000145 0.000000914 -0.000001117 31 6 -0.000000332 0.000001589 -0.000000912 32 1 0.000000307 -0.000001247 -0.000001855 33 1 0.000000234 -0.000001382 0.000001364 34 1 0.000000442 -0.000002309 0.000000967 35 1 -0.000000314 0.000001912 -0.000002273 36 1 -0.000000219 0.000001477 -0.000002550 37 1 -0.000000022 0.000000660 -0.000003788 38 1 -0.000000331 0.000001443 0.000001745 39 1 -0.000000579 0.000002767 0.000000820 40 1 0.000000254 -0.000001295 -0.000000195 41 1 -0.000000707 0.000003377 0.000000933 42 1 0.000000442 -0.000002765 0.000003507 43 1 0.000000769 -0.000003586 -0.000002132 44 1 -0.000000396 0.000001151 0.000005864 45 1 0.000000561 -0.000002482 -0.000002107 46 1 -0.000000307 0.000001723 -0.000000761 47 1 0.000000312 -0.000001283 -0.000001802 48 1 -0.000000565 0.000002945 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000018 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= 0.00D+00 DEPred=-1.77D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.66845791D-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: 0.78031 0.21969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 -0.00000 0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 0.00000 2.45304 R11 2.60085 -0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 -0.00000 0.00000 2.49978 R13 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-0.00000 -0.00000 3.14078 D98 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.13810 -0.00000 -0.00000 0.00000 -0.00000 3.13810 D101 -3.13731 0.00000 0.00000 -0.00000 0.00000 -3.13731 D102 0.01068 0.00000 0.00000 0.00000 0.00000 0.01068 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13138 0.00000 0.00000 0.00000 0.00000 -3.13138 D105 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D108 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 -0.00000 -0.00000 -0.00000 3.13330 D112 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.063032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749607 -1.702339 2.570471 2 9 0 -3.564997 -1.114166 1.737629 3 9 0 -6.999098 -1.095564 -1.435143 4 8 0 -0.862144 0.280405 -1.255500 5 7 0 -2.126945 2.034446 0.725072 6 7 0 1.548479 -1.023542 0.234886 7 7 0 -1.823589 2.734432 -0.388046 8 7 0 -3.505499 3.733558 0.729315 9 7 0 8.645250 0.941884 -1.674423 10 6 0 -1.552604 -0.212120 -0.136555 11 6 0 -0.885705 -1.564381 0.263645 12 6 0 -1.427509 0.802199 1.023168 13 6 0 -3.028601 -0.454412 -0.474303 14 6 0 -0.803193 -2.516051 -0.930984 15 6 0 0.477800 -1.384748 0.873812 16 6 0 -3.962325 -0.889769 0.466352 17 6 0 -3.505768 -0.248702 -1.770253 18 6 0 2.649115 -0.969162 1.059426 19 6 0 -5.297604 -1.112380 0.175627 20 6 0 -4.837413 -0.458856 -2.113368 21 6 0 -3.131509 2.640544 1.374629 22 6 0 2.401410 -1.305540 2.367210 23 6 0 -5.712468 -0.887615 -1.128193 24 6 0 3.944251 -0.567406 0.492922 25 6 0 -2.680134 3.741450 -0.342082 26 6 0 5.121815 -0.587531 1.254826 27 6 0 4.012587 -0.151019 -0.844317 28 6 0 6.331142 -0.200207 0.703332 29 6 0 5.217094 0.237952 -1.407359 30 6 0 6.385646 0.216274 -0.634570 31 6 0 7.631334 0.616222 -1.208079 32 1 0 -1.529126 -2.009809 1.028756 33 1 0 -0.369366 1.031723 1.173157 34 1 0 -1.842807 0.403444 1.948683 35 1 0 -0.146163 -2.103354 -1.697944 36 1 0 -1.793761 -2.677188 -1.363966 37 1 0 -0.405026 -3.482875 -0.612476 38 1 0 -1.058665 1.234921 -1.317606 39 1 0 -2.798056 0.078634 -2.523535 40 1 0 -5.985817 -1.448917 0.941733 41 1 0 -5.195623 -0.296164 -3.123574 42 1 0 -3.545601 2.261307 2.298601 43 1 0 3.084232 -1.338173 3.204187 44 1 0 -2.700291 4.504340 -1.108298 45 1 0 5.100823 -0.914070 2.289259 46 1 0 3.102714 -0.136417 -1.433680 47 1 0 7.236269 -0.220357 1.300801 48 1 0 5.259438 0.559916 -2.442471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.743886 4.675455 0.000000 4 O 4.600768 4.267208 6.291880 0.000000 5 N 5.063952 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330486 8.709492 3.119716 4.806278 7 N 5.921072 4.728922 6.523126 2.774725 1.349457 8 N 7.144561 4.951835 6.341177 4.780280 2.188015 9 N 9.346241 12.843659 15.778278 9.539581 11.090151 10 C 3.853430 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362329 2.389893 3.834728 12 C 3.661515 2.958339 6.378668 2.405043 1.447931 13 C 5.010272 2.369735 4.135110 2.417387 2.906182 14 C 3.915802 4.088318 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250053 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252693 9.966286 4.387395 5.651920 19 C 6.530857 2.332763 2.343063 4.864286 4.500831 20 C 7.395904 4.108364 2.353352 4.133425 4.649723 21 C 5.945900 3.797042 6.067253 4.199744 1.341055 22 C 1.710911 6.002583 10.142560 5.127381 5.861580 23 C 7.490147 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124445 5.184323 6.609308 25 C 7.062643 5.355856 6.576088 4.014754 2.087750 26 C 4.699993 8.716143 12.426205 6.546970 7.726573 27 C 4.971360 8.063119 11.067901 4.911029 6.703215 28 C 6.074220 9.991929 13.530337 7.470701 8.748336 29 C 6.288586 9.425725 12.288790 6.081283 7.855543 30 C 6.761531 10.315653 13.472683 7.274622 8.810141 31 C 8.186046 11.705950 14.731982 8.500247 10.048505 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267978 3.890441 7.435181 2.589533 2.072515 34 H 3.397285 2.305130 6.347018 3.353151 2.058671 35 H 4.379793 4.946724 6.931624 2.527982 5.188052 36 H 4.785274 3.898744 5.440784 3.102746 5.164744 37 H 3.825525 4.595563 7.061007 3.845090 5.932526 38 H 5.197546 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934187 2.570191 2.607899 5.836986 5.203042 41 H 8.351361 5.192241 2.596606 4.754069 5.446154 42 H 5.850915 3.421825 6.093937 4.874068 2.130738 43 H 2.446363 6.812725 11.102062 6.171101 6.684081 44 H 7.997375 6.357250 7.067212 4.608913 3.128953 45 H 4.430974 8.685664 12.661445 7.039109 7.961222 46 H 4.901271 7.447923 10.147244 3.990688 6.059884 47 H 6.773856 10.846984 14.522295 8.507040 9.648077 48 H 7.112381 9.906888 12.410762 6.241858 8.171059 6 7 8 9 10 6 N 0.000000 7 N 5.087361 0.000000 8 N 6.958243 2.252903 0.000000 9 N 7.607399 10.698812 12.696933 0.000000 10 C 3.226932 2.969654 4.486859 10.377523 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579277 2.425268 3.605171 10.428661 1.545785 13 C 4.666531 3.410018 4.383517 11.818152 1.533410 14 C 3.019470 5.376203 7.008328 10.088761 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517284 4.294068 4.653277 12.918545 2.574774 17 C 5.492392 3.693144 4.701726 12.209583 2.546597 18 C 1.376308 5.984719 7.752665 6.861462 4.433726 19 C 6.846916 5.213873 5.196279 14.214284 3.864318 20 C 6.827355 4.717728 5.237478 13.562336 3.841697 21 C 6.052010 2.196928 1.323246 12.283087 3.593648 22 C 2.313833 6.462462 7.935161 7.769894 4.806104 23 C 7.389033 5.365671 5.447594 14.484112 4.329446 24 C 2.452421 6.704194 8.605403 5.392099 5.544176 25 C 6.396812 1.322826 1.352472 11.742105 4.116343 26 C 3.741540 7.872300 9.663257 4.830549 6.828232 27 C 2.828039 6.526481 8.607432 4.831675 5.610349 28 C 4.875570 8.735149 10.594087 3.509015 7.928367 29 C 4.212727 7.539404 9.636818 3.509857 6.902631 30 C 5.068657 8.590310 10.586133 2.591064 7.965385 31 C 6.463134 9.723931 11.726054 1.162565 9.283267 32 H 3.327852 4.960025 6.081281 10.933325 2.142472 33 H 2.963544 2.729713 4.163201 9.454104 2.159293 34 H 4.058843 3.300632 3.916767 11.109282 2.193480 35 H 2.788124 5.285240 7.158649 9.303923 2.827150 36 H 4.057270 5.498994 6.957696 11.052919 2.764282 37 H 3.253079 6.381034 7.968077 10.129843 3.498754 38 H 3.782602 1.922947 4.052169 9.714893 1.932041 39 H 5.264602 3.544455 4.943680 11.507191 2.708017 40 H 7.579327 6.049203 5.749360 15.054180 4.727129 41 H 7.569097 5.295114 5.825798 13.971491 4.711786 42 H 6.403031 3.226026 2.152159 12.889633 4.002482 43 H 3.357720 7.319628 8.675944 7.741086 5.824844 44 H 7.100258 2.102367 2.149252 11.905163 4.950400 45 H 4.105068 8.272061 9.904678 5.631901 7.116558 46 H 2.446783 5.796860 7.957621 5.651584 4.833244 47 H 5.842281 9.678016 11.460612 3.491130 8.905636 48 H 4.842189 7.688852 9.846641 3.492782 7.233063 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636861 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903706 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823825 20 C 4.742190 4.801621 2.440974 4.680279 6.167010 21 C 4.894825 2.531137 3.606646 6.109614 5.429632 22 C 3.911152 4.572705 6.187377 4.755302 2.436552 23 C 5.068813 5.083769 2.796136 5.176068 6.524920 24 C 4.937105 5.568913 7.040523 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166602 6.699154 8.332880 6.603233 4.727325 27 C 5.217129 5.830160 7.057428 5.365876 4.119317 28 C 7.357797 7.829672 9.436961 7.676774 5.974429 29 C 6.579119 7.097646 8.327151 6.637418 5.504344 30 C 7.539898 8.008545 9.439467 7.696289 6.304057 31 C 8.914088 9.331435 10.738664 9.001620 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181929 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093007 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745090 39 H 3.758317 3.870536 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626456 5.709689 3.426319 5.387837 7.025086 42 H 5.084484 2.870895 3.915535 6.385466 5.613510 43 H 4.945540 5.449206 7.188815 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353309 6.867873 8.598610 6.913300 4.857712 46 H 4.563713 5.238322 6.214060 4.601246 3.711202 47 H 8.297503 8.728330 10.419853 8.653556 6.871319 48 H 7.042619 7.535556 8.578702 6.964313 6.135430 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812395 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147093 2.424535 0.000000 21 C 3.738761 4.286968 6.822385 4.495999 4.968150 22 C 6.654566 7.289051 1.372883 8.007194 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792710 1.469597 9.263346 9.160904 25 C 4.872963 4.317714 7.249482 5.538848 5.043201 26 C 9.123302 9.148831 2.509596 10.488300 10.514158 27 C 8.115592 7.575788 2.480454 9.415103 8.945823 28 C 10.319259 10.143262 3.778282 11.676398 11.521168 29 C 9.436327 8.743960 3.759877 10.718588 10.103321 30 C 10.464982 9.967249 4.270427 11.786436 11.340180 31 C 11.810362 11.184775 5.698906 13.117170 12.547709 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623217 5.466240 5.743389 34 H 2.891723 4.125678 4.780395 4.168582 5.119715 35 H 4.551928 3.838217 4.086938 5.570426 4.988464 36 H 3.353744 2.998930 5.341285 4.134718 3.840106 37 H 4.532377 4.627626 4.294391 5.493421 5.571662 38 H 4.015975 2.897299 4.925027 5.070323 4.216759 39 H 3.351529 1.084177 6.603571 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915734 3.400197 1.084112 42 H 3.668797 4.780931 7.095491 4.354112 5.341679 43 H 7.573030 8.328272 2.219346 8.915063 9.581339 44 H 5.759224 4.866044 7.954521 6.319971 5.496433 45 H 9.244686 9.539170 2.743428 10.612919 10.879286 46 H 7.354756 6.618000 2.667358 8.608584 7.975685 47 H 11.249574 11.172446 4.654133 12.615851 12.549392 48 H 9.777716 8.828056 4.627650 11.004642 10.153452 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037199 8.844632 0.000000 24 C 7.818871 2.537353 9.797080 0.000000 25 C 2.088739 7.657314 5.589388 7.946443 0.000000 26 C 8.862967 3.025482 11.097321 1.402697 9.064249 27 C 7.984651 3.773953 9.757041 1.402233 7.758613 28 C 9.902639 4.408293 12.201457 2.424119 9.891039 29 C 9.122010 4.955585 10.990912 2.424830 8.704914 30 C 10.024480 5.215433 12.158396 2.801035 9.731433 31 C 11.251980 6.620270 13.428513 4.229534 10.809412 32 H 4.930825 4.211480 4.838605 5.685552 6.023371 33 H 3.202863 3.816511 6.126076 4.650508 3.870171 34 H 2.644789 4.594471 5.109626 6.045811 4.134127 35 H 6.391992 4.863344 5.725939 4.887793 6.513148 36 H 6.129253 5.779494 4.314444 6.389366 6.559636 37 H 6.991320 4.636313 5.930453 5.351456 7.578925 38 H 3.677036 5.657201 5.118488 5.617434 3.140621 39 H 4.676565 7.271160 3.372597 7.414518 4.264841 40 H 5.005813 8.508708 2.162030 9.979216 6.286146 41 H 5.754880 9.427749 2.144408 9.833103 5.510599 42 H 1.081211 6.934987 5.133609 8.207313 3.148502 43 H 7.603480 1.080668 9.816031 2.946977 8.462063 44 H 3.134424 8.477100 6.176308 8.510961 1.081432 45 H 9.013496 2.728765 11.340500 2.164408 9.441457 46 H 7.379949 4.038000 8.852403 2.146097 7.047750 47 H 10.755511 5.068601 13.191476 3.407417 10.804167 48 H 9.450251 5.897566 11.144747 3.408387 8.807417 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805072 6.137922 8.072445 7.516553 8.388427 33 H 5.725533 4.966950 6.828996 6.204649 7.040101 34 H 7.068906 6.511061 8.290279 7.818734 8.626451 35 H 6.226409 4.672846 7.165443 5.859239 7.012558 36 H 7.684396 6.353365 8.742036 7.592892 8.706712 37 H 6.512742 5.538079 7.608102 6.788566 7.732879 38 H 6.938088 5.278487 7.794422 6.355088 7.544663 39 H 8.800235 7.018359 9.686726 8.094063 9.376967 40 H 11.145381 10.239268 12.382390 11.570176 12.582158 41 H 11.211816 9.487213 12.145810 10.566709 11.856792 42 H 9.183107 8.533666 10.303105 9.726918 10.555345 43 H 2.918085 4.319904 4.253430 5.319740 5.296385 44 H 9.627921 8.173420 10.343188 8.998694 10.058140 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357878 3.258344 0.000000 34 H 9.988481 2.601624 1.779663 0.000000 35 H 8.253819 3.058795 4.256964 4.739252 0.000000 36 H 9.985153 2.498109 4.714013 4.523974 1.776346 37 H 9.041042 2.475312 4.855034 4.871368 1.774353 38 H 8.712684 4.031751 2.592359 3.460473 3.481579 39 H 10.525759 4.311676 4.524649 4.584619 3.532025 40 H 13.939631 4.492691 6.144238 4.648626 6.441874 41 H 13.001246 5.798416 6.596812 6.120344 5.549360 42 H 11.829074 4.890921 3.587056 2.544329 6.824867 43 H 6.630527 5.144577 4.654979 5.374498 5.920460 44 H 11.039470 6.955053 4.764171 5.186305 7.108648 45 H 4.580028 6.837085 5.912255 7.075720 6.696495 46 H 4.596278 5.570200 4.496164 6.015812 3.807082 47 H 2.674027 8.950324 7.709065 9.123513 8.187702 48 H 2.674470 8.045961 6.706623 8.351562 6.071890 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154007 4.697135 2.411793 0.000000 40 H 4.939457 6.139852 6.048506 4.950083 0.000000 41 H 4.509785 6.277783 4.766567 2.499769 4.298833 42 H 6.393127 7.164720 4.507247 5.345641 4.643437 43 H 6.815850 5.598357 6.650641 8.331594 9.348624 44 H 7.243032 8.325244 3.664403 4.647508 7.102012 45 H 7.999370 6.732993 7.454322 9.302727 11.181032 46 H 5.516869 4.917051 4.383048 6.004424 9.485074 47 H 9.730285 8.526081 8.819287 10.742561 13.283895 48 H 7.835153 7.195776 6.452857 8.072261 11.914025 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598094 0.000000 44 H 5.773461 4.165658 9.284029 0.000000 45 H 11.648921 9.211067 2.254682 10.087613 0.000000 46 H 8.470162 7.992440 4.791073 7.437565 4.296215 47 H 13.195938 11.108689 4.702319 11.263292 2.453247 48 H 10.512139 10.144022 6.341846 8.983083 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758342 0.0625084 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1500363333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1344 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3487 3061. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002946 -0.000001989 2 9 0.000000381 -0.000002102 -0.000000512 3 9 -0.000000438 0.000001367 0.000000394 4 8 -0.000000286 0.000001418 0.000000608 5 7 0.000000078 -0.000000886 0.000002895 6 7 0.000000206 -0.000000229 -0.000001377 7 7 -0.000000207 0.000000197 0.000003854 8 7 0.000000022 -0.000000876 0.000005094 9 7 -0.000000349 0.000002185 -0.000000819 10 6 -0.000000162 0.000000069 0.000000249 11 6 0.000000082 -0.000000343 -0.000001478 12 6 0.000000149 -0.000001110 0.000001343 13 6 -0.000000278 0.000000352 0.000000266 14 6 -0.000000140 0.000001002 -0.000002601 15 6 0.000000183 -0.000001037 -0.000001589 16 6 0.000000305 -0.000000641 -0.000000054 17 6 -0.000000225 0.000001875 0.000000830 18 6 0.000000353 -0.000001125 -0.000001608 19 6 0.000000197 -0.000000401 0.000000139 20 6 -0.000000431 0.000002269 0.000000564 21 6 0.000000449 -0.000001901 0.000003761 22 6 0.000000619 -0.000002623 -0.000002049 23 6 -0.000000190 0.000001070 0.000000465 24 6 0.000000091 -0.000000459 -0.000001476 25 6 -0.000000262 0.000000391 0.000004955 26 6 0.000000158 -0.000001290 -0.000001782 27 6 -0.000000170 0.000001021 -0.000000858 28 6 0.000000169 -0.000000650 -0.000001432 29 6 -0.000000475 0.000001725 -0.000000868 30 6 -0.000000145 0.000000918 -0.000001141 31 6 -0.000000267 0.000001611 -0.000000937 32 1 0.000000330 -0.000001246 -0.000001862 33 1 0.000000229 -0.000001390 0.000001366 34 1 0.000000463 -0.000002301 0.000000943 35 1 -0.000000311 0.000001912 -0.000002275 36 1 -0.000000206 0.000001479 -0.000002546 37 1 -0.000000019 0.000000655 -0.000003788 38 1 -0.000000316 0.000001434 0.000001727 39 1 -0.000000598 0.000002769 0.000000806 40 1 0.000000237 -0.000001298 -0.000000205 41 1 -0.000000725 0.000003380 0.000000912 42 1 0.000000435 -0.000002748 0.000003494 43 1 0.000000757 -0.000003588 -0.000002136 44 1 -0.000000396 0.000001161 0.000005857 45 1 0.000000574 -0.000002454 -0.000002109 46 1 -0.000000280 0.000001709 -0.000000767 47 1 0.000000334 -0.000001257 -0.000001793 48 1 -0.000000544 0.000002931 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005857 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000044 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= 7.55D-11 DEPred=-1.06D-12 R=-7.10D+01 Trust test=-7.10D+01 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.92311111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 -0.00000 0.00000 -0.00000 -0.00000 2.55010 R8 2.73619 -0.00000 0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 -0.00000 0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87370 A10 1.90490 0.00000 0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 -0.00000 0.00000 0.00000 0.00000 1.96922 A17 1.85544 -0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A19 1.90127 -0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 -0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 -0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14723 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 0.00000 0.00000 0.00000 0.00000 2.02983 A30 1.92430 -0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A38 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 -0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A50 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A53 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 -0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09278 A78 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 0.00000 0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 0.00000 0.00000 3.12364 D3 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 -0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 0.00000 0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 0.00000 0.00000 -0.00000 -0.00000 3.10425 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 -0.00000 0.00000 -0.00000 -0.00000 -0.98690 D11 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0.00000 0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000049 0.000004 NO Predicted change in Energy=-1.491435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702329 2.570464 2 9 0 -3.564996 -1.114187 1.737619 3 9 0 -6.999095 -1.095564 -1.435156 4 8 0 -0.862147 0.280428 -1.255491 5 7 0 -2.126958 2.034443 0.725096 6 7 0 1.548483 -1.023538 0.234878 7 7 0 -1.823602 2.734442 -0.388013 8 7 0 -3.505521 3.733547 0.729353 9 7 0 8.645267 0.941838 -1.674434 10 6 0 -1.552606 -0.212111 -0.136553 11 6 0 -0.885702 -1.564374 0.263633 12 6 0 -1.427516 0.802197 1.023181 13 6 0 -3.028601 -0.454406 -0.474305 14 6 0 -0.803186 -2.516032 -0.931005 15 6 0 0.477802 -1.384742 0.873802 16 6 0 -3.962324 -0.889777 0.466344 17 6 0 -3.505768 -0.248683 -1.770253 18 6 0 2.649117 -0.969156 1.059422 19 6 0 -5.297602 -1.112391 0.175616 20 6 0 -4.837412 -0.458839 -2.113372 21 6 0 -3.131527 2.640528 1.374657 22 6 0 2.401408 -1.305532 2.367205 23 6 0 -5.712466 -0.887613 -1.128203 24 6 0 3.944256 -0.567406 0.492918 25 6 0 -2.680153 3.741455 -0.342041 26 6 0 5.121804 -0.587449 1.254848 27 6 0 4.012610 -0.151110 -0.844348 28 6 0 6.331133 -0.200137 0.703352 29 6 0 5.217120 0.237850 -1.407393 30 6 0 6.385657 0.216251 -0.634578 31 6 0 7.631348 0.616187 -1.208089 32 1 0 -1.529121 -2.009812 1.028740 33 1 0 -0.369375 1.031723 1.173173 34 1 0 -1.842813 0.403430 1.948691 35 1 0 -0.146160 -2.103324 -1.697961 36 1 0 -1.793754 -2.677170 -1.363987 37 1 0 -0.405014 -3.482857 -0.612507 38 1 0 -1.058670 1.234944 -1.317588 39 1 0 -2.798057 0.078664 -2.523531 40 1 0 -5.985814 -1.448940 0.941717 41 1 0 -5.195621 -0.296137 -3.123576 42 1 0 -3.545619 2.261279 2.298623 43 1 0 3.084229 -1.338170 3.204184 44 1 0 -2.700312 4.504353 -1.108250 45 1 0 5.100798 -0.913909 2.289306 46 1 0 3.102749 -0.136568 -1.433731 47 1 0 7.236249 -0.220223 1.300843 48 1 0 5.259478 0.559743 -2.442525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.743883 4.675455 0.000000 4 O 4.600761 4.267207 6.291881 0.000000 5 N 5.063937 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330489 8.709494 3.119721 4.806290 7 N 5.921057 4.728923 6.523126 2.774725 1.349457 8 N 7.144546 4.951834 6.341173 4.780279 2.188015 9 N 9.346243 12.843670 15.778286 9.539596 11.090191 10 C 3.853423 2.894128 5.668429 1.404048 2.473726 11 C 2.831029 3.090942 6.362329 2.389893 3.834728 12 C 3.661501 2.958339 6.378667 2.405043 1.447931 13 C 5.010267 2.369734 4.135110 2.417387 2.906182 14 C 3.915809 4.088315 6.376612 2.815840 5.020145 15 C 1.747397 4.142898 7.830639 3.016976 4.300897 16 C 5.223967 1.350692 3.588875 3.734327 3.462165 17 C 6.250049 3.613554 3.610101 2.744754 3.652472 18 C 2.535535 6.252695 9.966287 4.387397 5.651926 19 C 6.530853 2.332762 2.343063 4.864286 4.500831 20 C 7.395900 4.108364 2.353353 4.133426 4.649722 21 C 5.945885 3.797041 6.067250 4.199743 1.341055 22 C 1.710911 6.002580 10.142558 5.127376 5.861574 23 C 7.490143 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631325 11.124448 5.184328 6.609324 25 C 7.062628 5.355856 6.576086 4.014754 2.087750 26 C 4.699993 8.716136 12.426202 6.546960 7.726546 27 C 4.971361 8.063138 11.067913 4.911061 6.703289 28 C 6.074220 9.991926 13.530336 7.470695 8.748321 29 C 6.288587 9.425745 12.288802 6.081313 7.855617 30 C 6.761533 10.315662 13.472689 7.274634 8.810172 31 C 8.186047 11.705961 14.731989 8.500261 10.048541 32 H 2.768402 2.334404 6.068545 3.302691 4.099464 33 H 3.267962 3.890441 7.435181 2.589532 2.072515 34 H 3.397271 2.305131 6.347019 3.353151 2.058671 35 H 4.379800 4.946721 6.931620 2.527981 5.188052 36 H 4.785279 3.898740 5.440782 3.102749 5.164744 37 H 3.825537 4.595561 7.061007 3.845089 5.932526 38 H 5.197536 4.597214 6.382298 0.976513 2.439876 39 H 6.458066 4.490934 4.495786 2.323012 3.850847 40 H 6.934183 2.570190 2.607899 5.836986 5.203043 41 H 8.351358 5.192241 2.596606 4.754069 5.446152 42 H 5.850900 3.421823 6.093931 4.874067 2.130738 43 H 2.446361 6.812722 11.102060 6.171097 6.684075 44 H 7.997360 6.357251 7.067211 4.608913 3.128953 45 H 4.430975 8.685647 12.661438 7.039086 7.961155 46 H 4.901272 7.447954 10.147261 3.990746 6.060004 47 H 6.773856 10.846974 14.522290 8.507026 9.648038 48 H 7.112382 9.906916 12.410779 6.241903 8.171168 6 7 8 9 10 6 N 0.000000 7 N 5.087373 0.000000 8 N 6.958256 2.252902 0.000000 9 N 7.607399 10.698856 12.696987 0.000000 10 C 3.226938 2.969654 4.486857 10.377538 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579287 2.425268 3.605171 10.428690 1.545785 13 C 4.666535 3.410018 4.383514 11.818164 1.533409 14 C 3.019465 5.376203 7.008326 10.088747 2.549674 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294068 4.653275 12.918556 2.574773 17 C 5.492395 3.693143 4.701722 12.209593 2.546597 18 C 1.376308 5.984724 7.752673 6.861463 4.433729 19 C 6.846918 5.213873 5.196277 14.214293 3.864317 20 C 6.827358 4.717728 5.237473 13.562344 3.841697 21 C 6.052022 2.196928 1.323246 12.283133 3.593647 22 C 2.313832 6.462455 7.935155 7.769896 4.806101 23 C 7.389035 5.365671 5.447590 14.484120 4.329446 24 C 2.452421 6.704210 8.605422 5.392099 5.544183 25 C 6.396824 1.322826 1.352472 11.742158 4.116342 26 C 3.741542 7.872269 9.663224 4.830549 6.828223 27 C 2.828036 6.526563 8.607520 4.831675 5.610377 28 C 4.875572 8.735133 10.594070 3.509015 7.928363 29 C 4.212725 7.539487 9.636911 3.509858 6.902658 30 C 5.068657 8.590344 10.586174 2.591064 7.965396 31 C 6.463134 9.723971 11.726102 1.162565 9.283280 32 H 3.327852 4.960025 6.081280 10.933323 2.142473 33 H 2.963557 2.729712 4.163201 9.454137 2.159292 34 H 4.058852 3.300632 3.916767 11.109308 2.193480 35 H 2.788121 5.285239 7.158647 9.303910 2.827149 36 H 4.057267 5.498996 6.957694 11.052907 2.764283 37 H 3.253070 6.381034 7.968075 10.129817 3.498754 38 H 3.782610 1.922947 4.052168 9.714919 1.932041 39 H 5.264606 3.544454 4.943676 11.507202 2.708018 40 H 7.579328 6.049204 5.749358 15.054189 4.727129 41 H 7.569100 5.295114 5.825792 13.971499 4.711786 42 H 6.403042 3.226026 2.152160 12.889678 4.002480 43 H 3.357720 7.319621 8.675939 7.741091 5.824841 44 H 7.100270 2.102367 2.149252 11.905219 4.950400 45 H 4.105074 8.271990 9.904597 5.631900 7.116537 46 H 2.446777 5.796996 7.957761 5.651584 4.833292 47 H 5.842283 9.677974 11.460564 3.491130 8.905624 48 H 4.842184 7.688976 9.846779 3.492782 7.233101 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395065 3.818041 4.486172 17 C 3.568260 3.636860 1.396242 3.626177 4.914315 18 C 3.671854 4.444990 5.903708 4.274696 2.218507 19 C 4.435865 4.400179 2.450246 4.836796 5.823825 20 C 4.742190 4.801621 2.440974 4.680278 6.167010 21 C 4.894824 2.531136 3.606643 6.109612 5.429633 22 C 3.911152 4.572700 6.187374 4.755305 2.436552 23 C 5.068812 5.083768 2.796136 5.176066 6.524920 24 C 4.937105 5.568925 7.040528 5.325684 3.581817 25 C 5.633712 3.474503 4.212382 6.559423 6.142382 26 C 6.166605 6.699133 8.332874 6.603249 4.727328 27 C 5.217126 5.830217 7.057449 5.365842 4.119315 28 C 7.357799 7.829662 9.436957 7.676784 5.974431 29 C 6.579116 7.097701 8.327171 6.637386 5.504342 30 C 7.539898 8.008568 9.439477 7.696278 6.304057 31 C 8.914087 9.331462 10.738674 9.001608 7.714351 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578107 34 H 2.761835 1.089980 2.830705 4.230453 3.120609 35 H 2.164542 4.181930 3.539030 1.090978 2.742199 36 H 2.170719 4.235409 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009218 1.093039 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146287 5.084519 3.426270 5.612968 6.464292 41 H 5.626457 5.709689 3.426319 5.387837 7.025086 42 H 5.084483 2.870895 3.915532 6.385463 5.613511 43 H 4.945539 5.449201 7.188812 5.796477 3.496613 44 H 6.481074 4.457462 5.009885 7.274360 6.979283 45 H 6.353317 6.867822 8.598594 6.913337 4.857718 46 H 4.563706 5.238415 6.214095 4.601185 3.711198 47 H 8.297507 8.728302 10.419843 8.653577 6.871322 48 H 7.042613 7.535635 8.578732 6.964264 6.135427 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638463 6.812397 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738758 4.286964 6.822392 4.495996 4.968145 22 C 6.654563 7.289048 1.372883 8.007192 8.555289 23 C 2.367610 2.385367 8.643403 1.386571 1.385686 24 C 7.913194 7.792714 1.469596 9.263349 9.160907 25 C 4.872962 4.317711 7.249488 5.538847 5.043198 26 C 9.123296 9.148826 2.509596 10.488295 10.514154 27 C 8.115610 7.575806 2.480454 9.415118 8.945837 28 C 10.319256 10.143260 3.778283 11.676395 11.521166 29 C 9.436346 8.743978 3.759877 10.718603 10.103335 30 C 10.464991 9.967257 4.270428 11.786443 11.340187 31 C 11.810372 11.184784 5.698907 13.117179 12.547716 32 H 2.737014 3.852671 4.305993 3.966691 4.819043 33 H 4.135342 4.487779 3.623223 5.466239 5.743388 34 H 2.891724 4.125678 4.780400 4.168582 5.119715 35 H 4.551925 3.838214 4.086939 5.570422 4.988461 36 H 3.353741 2.998932 5.341285 4.134715 3.840107 37 H 4.532377 4.627627 4.294387 5.493421 5.571663 38 H 4.015975 2.897299 4.925030 5.070324 4.216759 39 H 3.351529 1.084177 6.603573 3.866747 2.148513 40 H 2.152477 3.866009 8.649051 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668794 4.780926 7.095498 4.354108 5.341674 43 H 7.573027 8.328269 2.219346 8.915060 9.581337 44 H 5.759224 4.866042 7.954527 6.319971 5.496430 45 H 9.244672 9.539158 2.743430 10.612908 10.879277 46 H 7.354785 6.618030 2.667357 8.608608 7.975708 47 H 11.249565 11.172438 4.654134 12.615844 12.549385 48 H 9.777743 8.828082 4.627650 11.004664 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.868035 0.000000 23 C 5.037195 8.844630 0.000000 24 C 7.818888 2.537353 9.797083 0.000000 25 C 2.088739 7.657308 5.589387 7.946461 0.000000 26 C 8.862938 3.025481 11.097317 1.402697 9.064216 27 C 7.984730 3.773955 9.757055 1.402233 7.758702 28 C 9.902624 4.408293 12.201455 2.424119 9.891021 29 C 9.122092 4.955587 10.990926 2.424830 8.705007 30 C 10.024516 5.215435 12.158402 2.801036 9.731472 31 C 11.252022 6.620272 13.428521 4.229535 10.809459 32 H 4.930824 4.211479 4.838606 5.685551 6.023370 33 H 3.202863 3.816505 6.126076 4.650524 3.870171 34 H 2.644789 4.594466 5.109626 6.045822 4.134127 35 H 6.391990 4.863348 5.725936 4.887790 6.513147 36 H 6.129251 5.779496 4.314442 6.389363 6.559636 37 H 6.991319 4.636317 5.930453 5.351445 7.578925 38 H 3.677035 5.657196 5.118489 5.617443 3.140621 39 H 4.676561 7.271158 3.372597 7.414523 4.264837 40 H 5.005811 8.508706 2.162030 9.979219 6.286146 41 H 5.754875 9.427747 2.144409 9.833106 5.510596 42 H 1.081211 6.934982 5.133604 8.207330 3.148502 43 H 7.603475 1.080668 9.816028 2.946979 8.462057 44 H 3.134424 8.477093 6.176307 8.510979 1.081432 45 H 9.013422 2.728762 11.340491 2.164409 9.441378 46 H 7.380075 4.038003 8.852425 2.146097 7.047894 47 H 10.755469 5.068600 13.191470 3.407418 10.804119 48 H 9.450370 5.897569 11.144767 3.408387 8.807557 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451808 1.428499 32 H 6.805075 6.137917 8.072447 7.516548 8.388426 33 H 5.725508 4.967019 6.828984 6.204714 7.040128 34 H 7.068886 6.511111 8.290269 7.818783 8.626472 35 H 6.226428 4.672811 7.165455 5.859206 7.012549 36 H 7.684411 6.353335 8.742046 7.592863 8.706703 37 H 6.512766 5.538023 7.608115 6.788511 7.732858 38 H 6.938070 5.278540 7.794412 6.355140 7.544683 39 H 8.800231 7.018379 9.686724 8.094082 9.376975 40 H 11.145376 10.239281 12.382388 11.570190 12.582164 41 H 11.211812 9.487225 12.145809 10.566721 11.856798 42 H 9.183080 8.533740 10.303092 9.726994 10.555380 43 H 2.918082 4.319909 4.253430 5.319746 5.296389 44 H 9.627886 8.173513 10.343169 8.998793 10.058181 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357909 3.258344 0.000000 34 H 9.988506 2.601624 1.779663 0.000000 35 H 8.253808 3.058795 4.256966 4.739253 0.000000 36 H 9.985142 2.498108 4.714014 4.523974 1.776346 37 H 9.041017 2.475313 4.855034 4.871368 1.774353 38 H 8.712707 4.031752 2.592358 3.460473 3.481579 39 H 10.525769 4.311677 4.524648 4.584619 3.532024 40 H 13.939639 4.492690 6.144238 4.648627 6.441870 41 H 13.001253 5.798417 6.596812 6.120344 5.549357 42 H 11.829115 4.890919 3.587057 2.544328 6.824864 43 H 6.630531 5.144575 4.654973 5.374493 5.920464 44 H 11.039520 6.955053 4.764170 5.186305 7.108646 45 H 4.580027 6.837094 5.912193 7.075672 6.696534 46 H 4.596277 5.570191 4.496276 6.015892 3.807013 47 H 2.674027 8.950328 7.709032 9.123487 8.187725 48 H 2.674470 8.045953 6.706714 8.351631 6.071838 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980846 4.814774 0.000000 39 H 3.154011 4.697137 2.411793 0.000000 40 H 4.939453 6.139851 6.048507 4.950082 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298834 42 H 6.393123 7.164718 4.507246 5.345637 4.643433 43 H 6.815851 5.598360 6.650635 8.331592 9.348621 44 H 7.243033 8.325244 3.664403 4.647505 7.102013 45 H 7.999405 6.733051 7.454281 9.302715 11.181021 46 H 5.516816 4.916956 4.383143 6.004456 9.485096 47 H 9.730306 8.526112 8.819261 10.742553 13.283887 48 H 7.835108 7.195696 6.452935 8.072290 11.914046 41 42 43 44 45 41 H 0.000000 42 H 6.217969 0.000000 43 H 10.472932 7.598089 0.000000 44 H 5.773458 4.165658 9.284023 0.000000 45 H 11.648914 9.210995 2.254672 10.087531 0.000000 46 H 8.470182 7.992555 4.791079 7.437715 4.296215 47 H 13.195932 11.108649 4.702316 11.263241 2.453245 48 H 10.512157 10.144134 6.341853 8.983234 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758347 0.0625081 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1495997281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3487 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002995 -0.000002153 2 9 0.000000490 -0.000002166 -0.000000141 3 9 -0.000000043 0.000001418 0.000000531 4 8 -0.000000301 0.000001258 0.000000576 5 7 0.000000029 -0.000000867 0.000002839 6 7 -0.000000023 -0.000000277 -0.000001516 7 7 -0.000000051 0.000000546 0.000003299 8 7 0.000000044 -0.000001092 0.000005248 9 7 -0.000000581 0.000002124 -0.000000723 10 6 0.000000265 0.000000086 0.000000193 11 6 0.000000143 -0.000000356 -0.000001450 12 6 0.000000291 -0.000001330 0.000001323 13 6 0.000000186 0.000000548 0.000000051 14 6 -0.000000093 0.000000973 -0.000002633 15 6 0.000000344 -0.000000915 -0.000001480 16 6 -0.000000192 -0.000000796 0.000000197 17 6 -0.000000620 0.000001903 0.000000312 18 6 -0.000000039 -0.000001241 -0.000001686 19 6 -0.000000061 -0.000000391 -0.000000072 20 6 -0.000000574 0.000002161 0.000000874 21 6 -0.000000016 -0.000001496 0.000004035 22 6 0.000000600 -0.000002631 -0.000001666 23 6 -0.000000254 0.000001139 0.000000143 24 6 0.000000278 -0.000000455 -0.000001367 25 6 -0.000000104 0.000000092 0.000005101 26 6 0.000000581 -0.000001284 -0.000001672 27 6 -0.000000226 0.000001170 -0.000001248 28 6 0.000000120 -0.000000632 -0.000001637 29 6 -0.000000160 0.000001790 -0.000000759 30 6 -0.000000217 0.000000886 -0.000001072 31 6 -0.000000153 0.000001639 -0.000000973 32 1 0.000000297 -0.000001247 -0.000001826 33 1 0.000000240 -0.000001363 0.000001370 34 1 0.000000379 -0.000002340 0.000001027 35 1 -0.000000325 0.000001921 -0.000002256 36 1 -0.000000241 0.000001487 -0.000002555 37 1 -0.000000052 0.000000684 -0.000003779 38 1 -0.000000383 0.000001504 0.000001802 39 1 -0.000000525 0.000002768 0.000000873 40 1 0.000000278 -0.000001292 -0.000000191 41 1 -0.000000664 0.000003368 0.000000994 42 1 0.000000453 -0.000002745 0.000003465 43 1 0.000000808 -0.000003586 -0.000002119 44 1 -0.000000387 0.000001145 0.000005845 45 1 0.000000519 -0.000002497 -0.000002094 46 1 -0.000000368 0.000001723 -0.000000761 47 1 0.000000279 -0.000001292 -0.000001810 48 1 -0.000000599 0.000002952 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005845 RMS 0.000001602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000073 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= -5.37D-11 DEPred=-1.49D-11 R= 3.60D+00 Trust test= 3.60D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.72406523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43049 0.56951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 0.00000 -0.00000 0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 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2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77713 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 0.00000 0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.925100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702342 2.570467 2 9 0 -3.564996 -1.114174 1.737626 3 9 0 -6.999098 -1.095561 -1.435145 4 8 0 -0.862145 0.280411 -1.255498 5 7 0 -2.126947 2.034444 0.725079 6 7 0 1.548479 -1.023541 0.234882 7 7 0 -1.823591 2.734434 -0.388035 8 7 0 -3.505502 3.733555 0.729329 9 7 0 8.645254 0.941874 -1.674425 10 6 0 -1.552605 -0.212118 -0.136556 11 6 0 -0.885705 -1.564380 0.263639 12 6 0 -1.427510 0.802197 1.023171 13 6 0 -3.028601 -0.454410 -0.474304 14 6 0 -0.803192 -2.516046 -0.930993 15 6 0 0.477800 -1.384749 0.873807 16 6 0 -3.962325 -0.889771 0.466350 17 6 0 -3.505769 -0.248695 -1.770253 18 6 0 2.649115 -0.969162 1.059424 19 6 0 -5.297604 -1.112382 0.175625 20 6 0 -4.837414 -0.458849 -2.113368 21 6 0 -3.131511 2.640539 1.374640 22 6 0 2.401409 -1.305543 2.367207 23 6 0 -5.712468 -0.887612 -1.128195 24 6 0 3.944252 -0.567406 0.492921 25 6 0 -2.680137 3.741452 -0.342067 26 6 0 5.121809 -0.587495 1.254836 27 6 0 4.012595 -0.151056 -0.844330 28 6 0 6.331136 -0.200174 0.703342 29 6 0 5.217103 0.237912 -1.407372 30 6 0 6.385648 0.216269 -0.634572 31 6 0 7.631338 0.616214 -1.208080 32 1 0 -1.529125 -2.009811 1.028749 33 1 0 -0.369367 1.031721 1.173161 34 1 0 -1.842807 0.403438 1.948685 35 1 0 -0.146162 -2.103345 -1.697951 36 1 0 -1.793760 -2.677182 -1.363975 37 1 0 -0.405024 -3.482871 -0.612489 38 1 0 -1.058666 1.234927 -1.317601 39 1 0 -2.798057 0.078644 -2.523534 40 1 0 -5.985817 -1.448923 0.941729 41 1 0 -5.195624 -0.296152 -3.123573 42 1 0 -3.545602 2.261299 2.298610 43 1 0 3.084231 -1.338179 3.204185 44 1 0 -2.700295 4.504345 -1.108281 45 1 0 5.100811 -0.914001 2.289280 46 1 0 3.102727 -0.136481 -1.433701 47 1 0 7.236258 -0.220296 1.300821 48 1 0 5.259452 0.559847 -2.442492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600767 4.267208 6.291880 0.000000 5 N 5.063949 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709493 3.119718 4.806280 7 N 5.921069 4.728922 6.523126 2.774725 1.349457 8 N 7.144558 4.951836 6.341177 4.780280 2.188015 9 N 9.346242 12.843661 15.778281 9.539585 11.090160 10 C 3.853428 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661512 2.958339 6.378667 2.405043 1.447931 13 C 5.010271 2.369735 4.135110 2.417387 2.906182 14 C 3.915803 4.088317 6.376614 2.815839 5.020146 15 C 1.747397 4.142897 7.830639 3.016978 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652473 18 C 2.535535 6.252692 9.966286 4.387396 5.651920 19 C 6.530855 2.332763 2.343063 4.864286 4.500831 20 C 7.395903 4.108364 2.353352 4.133425 4.649723 21 C 5.945897 3.797043 6.067253 4.199744 1.341055 22 C 1.710911 6.002581 10.142559 5.127380 5.861578 23 C 7.490146 3.588300 1.338984 4.990603 4.982871 24 C 3.976184 7.631321 11.124446 5.184324 6.609310 25 C 7.062640 5.355857 6.576088 4.014754 2.087749 26 C 4.699993 8.716138 12.426203 6.546965 7.726557 27 C 4.971360 8.063125 11.067906 4.911041 6.703241 28 C 6.074220 9.991926 13.530336 7.470697 8.748324 29 C 6.288586 9.425731 12.288795 6.081294 7.855568 30 C 6.761532 10.315654 13.472685 7.274626 8.810147 31 C 8.186046 11.705952 14.731985 8.500251 10.048513 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267975 3.890441 7.435181 2.589533 2.072515 34 H 3.397282 2.305130 6.347018 3.353151 2.058671 35 H 4.379794 4.946724 6.931625 2.527982 5.188052 36 H 4.785275 3.898744 5.440785 3.102745 5.164744 37 H 3.825527 4.595562 7.061007 3.845089 5.932526 38 H 5.197545 4.597214 6.382297 0.976513 2.439876 39 H 6.458070 4.490934 4.495786 2.323011 3.850848 40 H 6.934185 2.570191 2.607899 5.836986 5.203043 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850912 3.421826 6.093937 4.874069 2.130738 43 H 2.446362 6.812723 11.102061 6.171101 6.684080 44 H 7.997372 6.357251 7.067212 4.608913 3.128953 45 H 4.430974 8.685655 12.661442 7.039099 7.961190 46 H 4.901271 7.447935 10.147251 3.990711 6.059929 47 H 6.773856 10.846977 14.522292 8.507033 9.648054 48 H 7.112382 9.906898 12.410769 6.241875 8.171098 6 7 8 9 10 6 N 0.000000 7 N 5.087363 0.000000 8 N 6.958245 2.252903 0.000000 9 N 7.607399 10.698822 12.696944 0.000000 10 C 3.226933 2.969654 4.486859 10.377527 0.000000 11 C 2.493709 4.447933 5.928602 10.043733 1.559976 12 C 3.579278 2.425268 3.605171 10.428668 1.545785 13 C 4.666532 3.410018 4.383517 11.818156 1.533410 14 C 3.019469 5.376203 7.008328 10.088758 2.549673 15 C 1.298095 4.884293 6.487265 8.866451 2.553124 16 C 5.517285 4.294068 4.653278 12.918548 2.574774 17 C 5.492393 3.693143 4.701726 12.209587 2.546597 18 C 1.376308 5.984719 7.752665 6.861463 4.433727 19 C 6.846916 5.213873 5.196280 14.214287 3.864318 20 C 6.827356 4.717728 5.237478 13.562339 3.841697 21 C 6.052011 2.196928 1.323246 12.283096 3.593649 22 C 2.313833 6.462461 7.935159 7.769895 4.806103 23 C 7.389034 5.365670 5.447595 14.484115 4.329446 24 C 2.452421 6.704197 8.605405 5.392099 5.544178 25 C 6.396814 1.322826 1.352472 11.742117 4.116343 26 C 3.741541 7.872283 9.663236 4.830549 6.828227 27 C 2.828037 6.526510 8.607462 4.831675 5.610359 28 C 4.875571 8.735137 10.594072 3.509015 7.928363 29 C 4.212726 7.539433 9.636848 3.509858 6.902640 30 C 5.068657 8.590317 10.586141 2.591064 7.965388 31 C 6.463134 9.723940 11.726063 1.162565 9.283270 32 H 3.327852 4.960025 6.081281 10.933324 2.142473 33 H 2.963546 2.729713 4.163201 9.454111 2.159293 34 H 4.058844 3.300632 3.916767 11.109287 2.193480 35 H 2.788124 5.285239 7.158649 9.303920 2.827150 36 H 4.057270 5.498994 6.957696 11.052916 2.764282 37 H 3.253078 6.381034 7.968077 10.129838 3.498754 38 H 3.782604 1.922947 4.052169 9.714900 1.932041 39 H 5.264604 3.544454 4.943680 11.507195 2.708017 40 H 7.579327 6.049204 5.749361 15.054182 4.727129 41 H 7.569099 5.295114 5.825798 13.971494 4.711786 42 H 6.403032 3.226026 2.152159 12.889642 4.002482 43 H 3.357720 7.319627 8.675943 7.741088 5.824844 44 H 7.100260 2.102367 2.149252 11.905175 4.950400 45 H 4.105071 8.272028 9.904638 5.631901 7.116548 46 H 2.446780 5.796912 7.957674 5.651584 4.833262 47 H 5.842282 9.677993 11.460583 3.491130 8.905629 48 H 4.842187 7.688897 9.846690 3.492782 7.233077 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818044 4.486172 17 C 3.568260 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444985 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450246 4.836798 5.823825 20 C 4.742190 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531136 3.606646 6.109614 5.429632 22 C 3.911152 4.572703 6.187376 4.755303 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568914 7.040524 5.325688 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699141 8.332877 6.603241 4.727326 27 C 5.217128 5.830180 7.057435 5.365864 4.119316 28 C 7.357798 7.829663 9.436958 7.676780 5.974430 29 C 6.579118 7.097664 8.327158 6.637407 5.504343 30 C 7.539898 8.008549 9.439470 7.696287 6.304057 31 C 8.914088 9.331441 10.738667 9.001617 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230453 3.120608 35 H 2.164542 4.181929 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693894 1.093006 3.440645 37 H 2.163160 4.699220 4.009218 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745091 39 H 3.758318 3.870535 2.129939 3.639792 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464292 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915536 6.385466 5.613510 43 H 4.945540 5.449205 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009887 7.274360 6.979283 45 H 6.353313 6.867848 8.598603 6.913317 4.857715 46 H 4.563710 5.238357 6.214074 4.601222 3.711200 47 H 8.297505 8.728314 10.419848 8.653567 6.871321 48 H 7.042616 7.535584 8.578713 6.964295 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738761 4.286968 6.822385 4.496000 4.968150 22 C 6.654564 7.289050 1.372883 8.007193 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913190 7.792711 1.469597 9.263346 9.160905 25 C 4.872963 4.317714 7.249482 5.538848 5.043201 26 C 9.123298 9.148828 2.509596 10.488297 10.514156 27 C 8.115598 7.575795 2.480454 9.415109 8.945829 28 C 10.319256 10.143261 3.778282 11.676396 11.521167 29 C 9.436334 8.743967 3.759877 10.718593 10.103327 30 C 10.464984 9.967252 4.270427 11.786438 11.340183 31 C 11.810365 11.184778 5.698907 13.117173 12.547712 32 H 2.737014 3.852670 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623217 5.466239 5.743389 34 H 2.891723 4.125678 4.780395 4.168581 5.119715 35 H 4.551929 3.838217 4.086938 5.570426 4.988465 36 H 3.353744 2.998931 5.341286 4.134718 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668798 4.780931 7.095490 4.354113 5.341679 43 H 7.573028 8.328272 2.219346 8.915061 9.581339 44 H 5.759225 4.866044 7.954521 6.319972 5.496432 45 H 9.244679 9.539165 2.743429 10.612913 10.879282 46 H 7.354767 6.618012 2.667357 8.608593 7.975695 47 H 11.249569 11.172442 4.654134 12.615847 12.549389 48 H 9.777726 8.828066 4.627650 11.004650 10.153461 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037199 8.844631 0.000000 24 C 7.818872 2.537353 9.797081 0.000000 25 C 2.088739 7.657312 5.589388 7.946446 0.000000 26 C 8.862948 3.025482 11.097319 1.402697 9.064229 27 C 7.984678 3.773954 9.757047 1.402233 7.758644 28 C 9.902625 4.408293 12.201455 2.424119 9.891024 29 C 9.122037 4.955586 10.990918 2.424830 8.704945 30 C 10.024487 5.215434 12.158398 2.801036 9.731441 31 C 11.251988 6.620271 13.428516 4.229534 10.809422 32 H 4.930826 4.211479 4.838605 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650510 3.870170 34 H 2.644789 4.594469 5.109626 6.045812 4.134127 35 H 6.391992 4.863344 5.725940 4.887793 6.513148 36 H 6.129254 5.779494 4.314444 6.389366 6.559636 37 H 6.991320 4.636315 5.930454 5.351455 7.578925 38 H 3.677036 5.657201 5.118488 5.617436 3.140621 39 H 4.676564 7.271160 3.372597 7.414520 4.264840 40 H 5.005814 8.508707 2.162030 9.979217 6.286147 41 H 5.754880 9.427749 2.144408 9.833105 5.510599 42 H 1.081211 6.934984 5.133609 8.207314 3.148502 43 H 7.603478 1.080668 9.816030 2.946978 8.462062 44 H 3.134424 8.477098 6.176308 8.510964 1.081432 45 H 9.013459 2.728763 11.340495 2.164408 9.441419 46 H 7.379996 4.038002 8.852412 2.146097 7.047805 47 H 10.755485 5.068601 13.191473 3.407417 10.804139 48 H 9.450293 5.897567 11.144755 3.408387 8.807467 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716532 3.717030 2.451642 2.451807 1.428499 32 H 6.805073 6.137920 8.072446 7.516551 8.388427 33 H 5.725518 4.966974 6.828985 6.204670 7.040106 34 H 7.068894 6.511078 8.290270 7.818749 8.626455 35 H 6.226418 4.672833 7.165450 5.859227 7.012556 36 H 7.684404 6.353354 8.742042 7.592881 8.706710 37 H 6.512756 5.538059 7.608112 6.788548 7.732875 38 H 6.938079 5.278507 7.794415 6.355106 7.544668 39 H 8.800233 7.018367 9.686725 8.094070 9.376970 40 H 11.145378 10.239273 12.382388 11.570181 12.582159 41 H 11.211815 9.487218 12.145810 10.566714 11.856795 42 H 9.183089 8.533691 10.303092 9.726942 10.555351 43 H 2.918083 4.319906 4.253430 5.319742 5.296387 44 H 9.627901 8.173453 10.343173 8.998727 10.058149 45 H 1.084952 3.403793 2.130364 3.873714 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788437 0.000000 33 H 8.357885 3.258345 0.000000 34 H 9.988486 2.601624 1.779663 0.000000 35 H 8.253816 3.058795 4.256964 4.739253 0.000000 36 H 9.985150 2.498109 4.714013 4.523974 1.776346 37 H 9.041037 2.475312 4.855034 4.871368 1.774353 38 H 8.712690 4.031751 2.592359 3.460473 3.481579 39 H 10.525763 4.311676 4.524648 4.584619 3.532026 40 H 13.939633 4.492691 6.144238 4.648626 6.441874 41 H 13.001249 5.798416 6.596812 6.120344 5.549361 42 H 11.829081 4.890921 3.587056 2.544329 6.824867 43 H 6.630529 5.144576 4.654978 5.374497 5.920461 44 H 11.039481 6.955053 4.764170 5.186305 7.108648 45 H 4.580028 6.837089 5.912225 7.075697 6.696512 46 H 4.596278 5.570196 4.496206 6.015842 3.807055 47 H 2.674027 8.950326 7.709046 9.123497 8.187713 48 H 2.674470 8.045958 6.706655 8.351586 6.071870 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939457 6.139852 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298834 42 H 6.393128 7.164720 4.507247 5.345641 4.643438 43 H 6.815850 5.598357 6.650641 8.331594 9.348622 44 H 7.243032 8.325244 3.664403 4.647507 7.102013 45 H 7.999386 6.733021 7.454304 9.302722 11.181026 46 H 5.516847 4.917015 4.383085 6.004438 9.485083 47 H 9.730296 8.526098 8.819273 10.742558 13.283890 48 H 7.835136 7.195747 6.452886 8.072273 11.914033 41 42 43 44 45 41 H 0.000000 42 H 6.217975 0.000000 43 H 10.472934 7.598092 0.000000 44 H 5.773460 4.165658 9.284029 0.000000 45 H 11.648918 9.211030 2.254678 10.087574 0.000000 46 H 8.470171 7.992483 4.791076 7.437622 4.296215 47 H 13.195936 11.108664 4.702317 11.263263 2.453246 48 H 10.512147 10.144061 6.341849 8.983137 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498795953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3377 2499. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002933 -0.000002023 2 9 0.000000435 -0.000002123 -0.000000367 3 9 -0.000000286 0.000001390 0.000000438 4 8 -0.000000280 0.000001367 0.000000613 5 7 0.000000046 -0.000000960 0.000003014 6 7 0.000000093 -0.000000236 -0.000001451 7 7 -0.000000106 0.000000382 0.000003553 8 7 0.000000080 -0.000001066 0.000005205 9 7 -0.000000390 0.000002167 -0.000000799 10 6 -0.000000030 0.000000080 0.000000203 11 6 0.000000111 -0.000000363 -0.000001513 12 6 0.000000230 -0.000001288 0.000001341 13 6 -0.000000097 0.000000420 0.000000296 14 6 -0.000000125 0.000001018 -0.000002599 15 6 0.000000219 -0.000001013 -0.000001560 16 6 0.000000113 -0.000000687 -0.000000034 17 6 -0.000000381 0.000001888 0.000000617 18 6 0.000000297 -0.000001155 -0.000001601 19 6 0.000000101 -0.000000393 0.000000031 20 6 -0.000000474 0.000002234 0.000000666 21 6 0.000000182 -0.000001603 0.000003797 22 6 0.000000570 -0.000002648 -0.000001917 23 6 -0.000000235 0.000001070 0.000000415 24 6 0.000000153 -0.000000452 -0.000001446 25 6 -0.000000254 0.000000333 0.000005002 26 6 0.000000290 -0.000001291 -0.000001728 27 6 -0.000000179 0.000001066 -0.000000986 28 6 0.000000177 -0.000000602 -0.000001601 29 6 -0.000000279 0.000001748 -0.000000801 30 6 -0.000000123 0.000000923 -0.000001140 31 6 -0.000000384 0.000001579 -0.000000885 32 1 0.000000298 -0.000001246 -0.000001845 33 1 0.000000247 -0.000001368 0.000001362 34 1 0.000000431 -0.000002305 0.000000974 35 1 -0.000000321 0.000001908 -0.000002263 36 1 -0.000000217 0.000001477 -0.000002548 37 1 -0.000000026 0.000000664 -0.000003786 38 1 -0.000000343 0.000001458 0.000001758 39 1 -0.000000570 0.000002773 0.000000820 40 1 0.000000265 -0.000001294 -0.000000203 41 1 -0.000000701 0.000003379 0.000000933 42 1 0.000000474 -0.000002760 0.000003449 43 1 0.000000771 -0.000003586 -0.000002137 44 1 -0.000000389 0.000001150 0.000005855 45 1 0.000000550 -0.000002466 -0.000002103 46 1 -0.000000324 0.000001709 -0.000000766 47 1 0.000000302 -0.000001271 -0.000001791 48 1 -0.000000575 0.000002926 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000017 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -1.55D-11 DEPred=-1.93D-11 R= 8.03D-01 Trust test= 8.03D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.50812318D-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= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 -0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 0.00000 -0.00000 -0.00000 1.84534 R7 2.55010 0.00000 0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 0.00000 0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 0.00000 0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 0.00000 0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 0.00000 0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 0.00000 0.00000 0.00000 0.00000 2.77714 R34 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65071 -0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01068 -0.00000 0.00000 -0.00000 -0.00000 0.01067 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13139 -0.00000 0.00000 -0.00000 -0.00000 -3.13139 D105 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D108 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14046 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D112 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00142 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.311712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749605 -1.702330 2.570465 2 9 0 -3.564997 -1.114186 1.737619 3 9 0 -6.999094 -1.095563 -1.435156 4 8 0 -0.862146 0.280427 -1.255491 5 7 0 -2.126957 2.034443 0.725095 6 7 0 1.548483 -1.023538 0.234879 7 7 0 -1.823601 2.734442 -0.388014 8 7 0 -3.505521 3.733547 0.729351 9 7 0 8.645265 0.941840 -1.674435 10 6 0 -1.552606 -0.212112 -0.136553 11 6 0 -0.885702 -1.564374 0.263634 12 6 0 -1.427516 0.802196 1.023180 13 6 0 -3.028601 -0.454406 -0.474305 14 6 0 -0.803187 -2.516033 -0.931003 15 6 0 0.477802 -1.384743 0.873803 16 6 0 -3.962324 -0.889777 0.466344 17 6 0 -3.505768 -0.248684 -1.770254 18 6 0 2.649117 -0.969156 1.059422 19 6 0 -5.297603 -1.112390 0.175616 20 6 0 -4.837411 -0.458839 -2.113372 21 6 0 -3.131527 2.640528 1.374655 22 6 0 2.401408 -1.305532 2.367206 23 6 0 -5.712466 -0.887613 -1.128203 24 6 0 3.944256 -0.567406 0.492918 25 6 0 -2.680153 3.741455 -0.342043 26 6 0 5.121805 -0.587452 1.254847 27 6 0 4.012609 -0.151105 -0.844347 28 6 0 6.331134 -0.200140 0.703351 29 6 0 5.217118 0.237854 -1.407391 30 6 0 6.385656 0.216253 -0.634578 31 6 0 7.631347 0.616189 -1.208089 32 1 0 -1.529121 -2.009812 1.028742 33 1 0 -0.369374 1.031723 1.173173 34 1 0 -1.842813 0.403430 1.948691 35 1 0 -0.146160 -2.103326 -1.697959 36 1 0 -1.793754 -2.677171 -1.363986 37 1 0 -0.405015 -3.482859 -0.612505 38 1 0 -1.058669 1.234942 -1.317588 39 1 0 -2.798056 0.078663 -2.523531 40 1 0 -5.985815 -1.448938 0.941717 41 1 0 -5.195620 -0.296137 -3.123577 42 1 0 -3.545620 2.261279 2.298622 43 1 0 3.084230 -1.338170 3.204184 44 1 0 -2.700311 4.504353 -1.108251 45 1 0 5.100799 -0.913916 2.289304 46 1 0 3.102747 -0.136562 -1.433729 47 1 0 7.236250 -0.220228 1.300840 48 1 0 5.259475 0.559750 -2.442523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433434 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600761 4.267207 6.291881 0.000000 5 N 5.063938 3.606525 6.180723 2.932412 0.000000 6 N 2.560063 5.330490 8.709493 3.119721 4.806289 7 N 5.921058 4.728923 6.523126 2.774726 1.349457 8 N 7.144547 4.951834 6.341171 4.780279 2.188015 9 N 9.346243 12.843670 15.778284 9.539594 11.090190 10 C 3.853423 2.894128 5.668429 1.404048 2.473727 11 C 2.831029 3.090942 6.362330 2.389893 3.834729 12 C 3.661502 2.958339 6.378667 2.405043 1.447931 13 C 5.010267 2.369735 4.135110 2.417387 2.906182 14 C 3.915808 4.088315 6.376612 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016976 4.300897 16 C 5.223968 1.350692 3.588875 3.734327 3.462164 17 C 6.250049 3.613554 3.610100 2.744754 3.652471 18 C 2.535535 6.252695 9.966287 4.387396 5.651926 19 C 6.530854 2.332763 2.343063 4.864286 4.500830 20 C 7.395901 4.108364 2.353352 4.133426 4.649722 21 C 5.945886 3.797041 6.067248 4.199743 1.341055 22 C 1.710911 6.002582 10.142559 5.127376 5.861575 23 C 7.490144 3.588300 1.338984 4.990603 4.982869 24 C 3.976185 7.631325 11.124447 5.184327 6.609323 25 C 7.062629 5.355856 6.576085 4.014754 2.087750 26 C 4.699993 8.716137 12.426202 6.546960 7.726547 27 C 4.971361 8.063138 11.067911 4.911058 6.703286 28 C 6.074220 9.991927 13.530335 7.470695 8.748322 29 C 6.288587 9.425744 12.288801 6.081311 7.855614 30 C 6.761533 10.315662 13.472688 7.274633 8.810171 31 C 8.186047 11.705961 14.731988 8.500259 10.048540 32 H 2.768402 2.334404 6.068546 3.302691 4.099464 33 H 3.267963 3.890441 7.435181 2.589533 2.072515 34 H 3.397272 2.305131 6.347018 3.353151 2.058671 35 H 4.379799 4.946721 6.931621 2.527982 5.188052 36 H 4.785279 3.898740 5.440782 3.102748 5.164744 37 H 3.825536 4.595561 7.061006 3.845090 5.932526 38 H 5.197536 4.597214 6.382298 0.976513 2.439876 39 H 6.458067 4.490934 4.495786 2.323011 3.850846 40 H 6.934184 2.570190 2.607899 5.836986 5.203042 41 H 8.351359 5.192241 2.596606 4.754069 5.446152 42 H 5.850902 3.421822 6.093929 4.874067 2.130738 43 H 2.446362 6.812723 11.102061 6.171097 6.684076 44 H 7.997361 6.357251 7.067210 4.608913 3.128953 45 H 4.430975 8.685649 12.661439 7.039087 7.961158 46 H 4.901272 7.447953 10.147260 3.990742 6.059999 47 H 6.773856 10.846975 14.522290 8.507026 9.648040 48 H 7.112382 9.906915 12.410777 6.241900 8.171163 6 7 8 9 10 6 N 0.000000 7 N 5.087372 0.000000 8 N 6.958255 2.252903 0.000000 9 N 7.607399 10.698854 12.696985 0.000000 10 C 3.226937 2.969655 4.486857 10.377537 0.000000 11 C 2.493709 4.447934 5.928601 10.043733 1.559976 12 C 3.579287 2.425268 3.605171 10.428689 1.545785 13 C 4.666535 3.410018 4.383514 11.818163 1.533410 14 C 3.019465 5.376204 7.008326 10.088747 2.549673 15 C 1.298094 4.884293 6.487266 8.866451 2.553124 16 C 5.517287 4.294068 4.653274 12.918555 2.574773 17 C 5.492395 3.693143 4.701721 12.209592 2.546597 18 C 1.376308 5.984723 7.752672 6.861463 4.433728 19 C 6.846918 5.213873 5.196275 14.214293 3.864318 20 C 6.827357 4.717728 5.237472 13.562343 3.841697 21 C 6.052021 2.196928 1.323246 12.283132 3.593647 22 C 2.313832 6.462455 7.935156 7.769896 4.806101 23 C 7.389035 5.365671 5.447589 14.484119 4.329446 24 C 2.452421 6.704209 8.605421 5.392099 5.544182 25 C 6.396824 1.322826 1.352472 11.742155 4.116342 26 C 3.741542 7.872270 9.663226 4.830549 6.828224 27 C 2.828036 6.526559 8.607516 4.831675 5.610375 28 C 4.875572 8.735133 10.594072 3.509015 7.928363 29 C 4.212725 7.539483 9.636907 3.509858 6.902656 30 C 5.068657 8.590342 10.586172 2.591064 7.965395 31 C 6.463134 9.723969 11.726100 1.162565 9.283279 32 H 3.327852 4.960026 6.081279 10.933323 2.142473 33 H 2.963557 2.729713 4.163201 9.454136 2.159293 34 H 4.058852 3.300632 3.916767 11.109308 2.193480 35 H 2.788121 5.285241 7.158648 9.303910 2.827149 36 H 4.057267 5.498996 6.957694 11.052907 2.764283 37 H 3.253071 6.381035 7.968075 10.129819 3.498754 38 H 3.782609 1.922948 4.052168 9.714916 1.932041 39 H 5.264605 3.544454 4.943675 11.507199 2.708018 40 H 7.579329 6.049204 5.749357 15.054188 4.727129 41 H 7.569099 5.295113 5.825791 13.971497 4.711786 42 H 6.403041 3.226026 2.152159 12.889677 4.002480 43 H 3.357720 7.319621 8.675939 7.741091 5.824841 44 H 7.100270 2.102367 2.149252 11.905216 4.950400 45 H 4.105074 8.271993 9.904601 5.631900 7.116538 46 H 2.446777 5.796989 7.957755 5.651584 4.833289 47 H 5.842283 9.677975 11.460566 3.491130 8.905624 48 H 4.842185 7.688970 9.846773 3.492782 7.233099 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067792 0.000000 15 C 1.504566 2.904351 3.870115 2.485574 0.000000 16 C 3.156228 3.098079 1.395066 3.818042 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671854 4.444990 5.903708 4.274696 2.218507 19 C 4.435866 4.400179 2.450247 4.836796 5.823826 20 C 4.742191 4.801620 2.440974 4.680279 6.167010 21 C 4.894824 2.531136 3.606642 6.109612 5.429633 22 C 3.911152 4.572700 6.187375 4.755305 2.436552 23 C 5.068813 5.083768 2.796136 5.176066 6.524920 24 C 4.937105 5.568925 7.040527 5.325684 3.581817 25 C 5.633713 3.474503 4.212382 6.559423 6.142382 26 C 6.166605 6.699134 8.332874 6.603249 4.727328 27 C 5.217126 5.830215 7.057447 5.365844 4.119315 28 C 7.357799 7.829663 9.436957 7.676783 5.974431 29 C 6.579116 7.097699 8.327170 6.637388 5.504342 30 C 7.539898 8.008567 9.439476 7.696279 6.304057 31 C 8.914087 9.331461 10.738673 9.001608 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798853 1.093089 3.463272 4.147569 2.578108 34 H 2.761835 1.089980 2.830704 4.230453 3.120609 35 H 2.164542 4.181930 3.539030 1.090978 2.742199 36 H 2.170719 4.235409 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718560 38 H 3.219683 2.408841 2.728673 3.779489 3.745089 39 H 3.758319 3.870535 2.129939 3.639793 4.941122 40 H 5.146287 5.084519 3.426270 5.612968 6.464293 41 H 5.626457 5.709688 3.426319 5.387837 7.025086 42 H 5.084482 2.870895 3.915531 6.385463 5.613511 43 H 4.945539 5.449201 7.188812 5.796477 3.496613 44 H 6.481074 4.457462 5.009885 7.274360 6.979283 45 H 6.353317 6.867824 8.598595 6.913336 4.857718 46 H 4.563706 5.238411 6.214093 4.601188 3.711199 47 H 8.297507 8.728304 10.419844 8.653576 6.871322 48 H 7.042613 7.535631 8.578730 6.964267 6.135428 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638464 6.812397 0.000000 19 C 1.384575 2.782637 7.996998 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738757 4.286963 6.822392 4.495995 4.968144 22 C 6.654564 7.289048 1.372883 8.007193 8.555289 23 C 2.367611 2.385367 8.643403 1.386571 1.385686 24 C 7.913194 7.792713 1.469597 9.263349 9.160907 25 C 4.872962 4.317711 7.249488 5.538846 5.043198 26 C 9.123297 9.148826 2.509597 10.488296 10.514154 27 C 8.115609 7.575804 2.480454 9.415117 8.945836 28 C 10.319256 10.143259 3.778283 11.676396 11.521165 29 C 9.436345 8.743977 3.759877 10.718602 10.103334 30 C 10.464990 9.967256 4.270428 11.786443 11.340186 31 C 11.810371 11.184782 5.698907 13.117178 12.547715 32 H 2.737014 3.852672 4.305993 3.966692 4.819043 33 H 4.135343 4.487779 3.623223 5.466240 5.743388 34 H 2.891723 4.125678 4.780400 4.168582 5.119715 35 H 4.551926 3.838215 4.086938 5.570422 4.988461 36 H 3.353741 2.998932 5.341285 4.134715 3.840107 37 H 4.532376 4.627627 4.294388 5.493420 5.571663 38 H 4.015975 2.897299 4.925029 5.070324 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152476 3.866010 8.649052 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668793 4.780926 7.095498 4.354106 5.341672 43 H 7.573028 8.328270 2.219346 8.915061 9.581337 44 H 5.759224 4.866042 7.954526 6.319971 5.496430 45 H 9.244673 9.539158 2.743430 10.612909 10.879278 46 H 7.354784 6.618027 2.667357 8.608606 7.975706 47 H 11.249566 11.172438 4.654134 12.615845 12.549385 48 H 9.777741 8.828080 4.627650 11.004663 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.868036 0.000000 23 C 5.037194 8.844631 0.000000 24 C 7.818888 2.537353 9.797083 0.000000 25 C 2.088739 7.657308 5.589386 7.946460 0.000000 26 C 8.862940 3.025482 11.097317 1.402697 9.064218 27 C 7.984727 3.773955 9.757053 1.402233 7.758698 28 C 9.902626 4.408293 12.201455 2.424119 9.891021 29 C 9.122089 4.955588 10.990925 2.424830 8.705003 30 C 10.024515 5.215435 12.158401 2.801036 9.731470 31 C 11.252021 6.620272 13.428519 4.229535 10.809456 32 H 4.930824 4.211479 4.838606 5.685552 6.023370 33 H 3.202864 3.816505 6.126076 4.650523 3.870170 34 H 2.644789 4.594466 5.109626 6.045822 4.134127 35 H 6.391990 4.863347 5.725936 4.887790 6.513148 36 H 6.129250 5.779496 4.314442 6.389363 6.559636 37 H 6.991319 4.636318 5.930453 5.351447 7.578925 38 H 3.677035 5.657195 5.118489 5.617442 3.140621 39 H 4.676560 7.271157 3.372597 7.414522 4.264837 40 H 5.005809 8.508707 2.162030 9.979220 6.286145 41 H 5.754874 9.427747 2.144409 9.833105 5.510595 42 H 1.081211 6.934983 5.133602 8.207330 3.148502 43 H 7.603476 1.080668 9.816029 2.946979 8.462057 44 H 3.134424 8.477093 6.176306 8.510978 1.081432 45 H 9.013426 2.728762 11.340491 2.164409 9.441381 46 H 7.380069 4.038003 8.852423 2.146097 7.047887 47 H 10.755472 5.068600 13.191470 3.407417 10.804121 48 H 9.450366 5.897569 11.144765 3.408387 8.807551 26 27 28 29 30 26 C 0.000000 27 C 2.413986 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805075 6.137917 8.072447 7.516548 8.388426 33 H 5.725509 4.967016 6.828985 6.204711 7.040127 34 H 7.068888 6.511109 8.290270 7.818781 8.626472 35 H 6.226427 4.672812 7.165455 5.859207 7.012549 36 H 7.684411 6.353337 8.742046 7.592864 8.706703 37 H 6.512766 5.538026 7.608116 6.788515 7.732860 38 H 6.938070 5.278537 7.794411 6.355136 7.544681 39 H 8.800230 7.018376 9.686723 8.094080 9.376974 40 H 11.145377 10.239281 12.382388 11.570190 12.582164 41 H 11.211812 9.487224 12.145808 10.566720 11.856796 42 H 9.183082 8.533737 10.303094 9.726991 10.555379 43 H 2.918082 4.319909 4.253430 5.319746 5.296389 44 H 9.627888 8.173508 10.343170 8.998788 10.058179 45 H 1.084952 3.403793 2.130363 3.873714 3.387805 46 H 3.392394 1.084173 3.872161 2.147428 3.397147 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788435 0.000000 33 H 8.357908 3.258344 0.000000 34 H 9.988505 2.601623 1.779663 0.000000 35 H 8.253808 3.058795 4.256966 4.739253 0.000000 36 H 9.985142 2.498108 4.714014 4.523973 1.776346 37 H 9.041019 2.475312 4.855035 4.871368 1.774353 38 H 8.712705 4.031751 2.592358 3.460473 3.481579 39 H 10.525767 4.311678 4.524648 4.584619 3.532025 40 H 13.939638 4.492691 6.144238 4.648626 6.441870 41 H 13.001251 5.798418 6.596812 6.120344 5.549358 42 H 11.829114 4.890918 3.587057 2.544328 6.824864 43 H 6.630531 5.144576 4.654974 5.374494 5.920464 44 H 11.039518 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837094 5.912196 7.075675 6.696532 46 H 4.596277 5.570191 4.496271 6.015889 3.807016 47 H 2.674027 8.950328 7.709033 9.123488 8.187724 48 H 2.674470 8.045954 6.706711 8.351628 6.071840 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980845 4.814774 0.000000 39 H 3.154011 4.697137 2.411793 0.000000 40 H 4.939453 6.139850 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298834 42 H 6.393122 7.164717 4.507246 5.345636 4.643431 43 H 6.815851 5.598360 6.650635 8.331592 9.348622 44 H 7.243033 8.325244 3.664404 4.647505 7.102012 45 H 7.999404 6.733050 7.454282 9.302715 11.181022 46 H 5.516818 4.916961 4.383138 6.004454 9.485095 47 H 9.730305 8.526112 8.819261 10.742553 13.283888 48 H 7.835110 7.195701 6.452931 8.072287 11.914045 41 42 43 44 45 41 H 0.000000 42 H 6.217967 0.000000 43 H 10.472932 7.598091 0.000000 44 H 5.773457 4.165658 9.284023 0.000000 45 H 11.648914 9.211000 2.254673 10.087534 0.000000 46 H 8.470180 7.992550 4.791079 7.437708 4.296215 47 H 13.195932 11.108652 4.702316 11.263242 2.453245 48 H 10.512155 10.144129 6.341853 8.983227 4.958534 46 47 48 46 H 0.000000 47 H 4.956885 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758346 0.0625082 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1496011634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3122 1662. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3063 1961. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002973 -0.000002131 2 9 0.000000459 -0.000002140 -0.000000265 3 9 -0.000000177 0.000001403 0.000000487 4 8 -0.000000309 0.000001334 0.000000594 5 7 0.000000135 -0.000000909 0.000002789 6 7 0.000000010 -0.000000255 -0.000001471 7 7 -0.000000213 0.000000459 0.000003550 8 7 0.000000000 -0.000000923 0.000005165 9 7 -0.000000413 0.000002178 -0.000000793 10 6 0.000000141 0.000000089 0.000000218 11 6 0.000000154 -0.000000347 -0.000001449 12 6 0.000000235 -0.000001244 0.000001354 13 6 0.000000033 0.000000478 0.000000140 14 6 -0.000000106 0.000000992 -0.000002609 15 6 0.000000291 -0.000000969 -0.000001507 16 6 -0.000000022 -0.000000748 0.000000111 17 6 -0.000000527 0.000001888 0.000000456 18 6 0.000000114 -0.000001208 -0.000001640 19 6 0.000000019 -0.000000391 -0.000000005 20 6 -0.000000512 0.000002194 0.000000790 21 6 0.000000166 -0.000001655 0.000003938 22 6 0.000000595 -0.000002637 -0.000001797 23 6 -0.000000228 0.000001123 0.000000223 24 6 0.000000180 -0.000000457 -0.000001421 25 6 -0.000000072 0.000000114 0.000005014 26 6 0.000000533 -0.000001289 -0.000001679 27 6 -0.000000178 0.000001154 -0.000001187 28 6 0.000000175 -0.000000578 -0.000001777 29 6 -0.000000102 0.000001781 -0.000000692 30 6 -0.000000075 0.000000934 -0.000001129 31 6 -0.000000565 0.000001507 -0.000000796 32 1 0.000000292 -0.000001243 -0.000001842 33 1 0.000000218 -0.000001374 0.000001366 34 1 0.000000407 -0.000002326 0.000000997 35 1 -0.000000320 0.000001917 -0.000002266 36 1 -0.000000236 0.000001483 -0.000002555 37 1 -0.000000039 0.000000670 -0.000003783 38 1 -0.000000350 0.000001471 0.000001762 39 1 -0.000000548 0.000002759 0.000000857 40 1 0.000000264 -0.000001292 -0.000000186 41 1 -0.000000677 0.000003369 0.000000971 42 1 0.000000429 -0.000002769 0.000003528 43 1 0.000000802 -0.000003584 -0.000002118 44 1 -0.000000402 0.000001154 0.000005858 45 1 0.000000523 -0.000002516 -0.000002093 46 1 -0.000000358 0.000001734 -0.000000745 47 1 0.000000252 -0.000001313 -0.000001806 48 1 -0.000000619 0.000002956 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000058 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 1.96D-11 DEPred=-4.31D-12 R=-4.54D+00 Trust test=-4.54D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-5.87978033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20829 0.79171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 -0.00000 -0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 0.00000 -0.00000 0.00000 -0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55010 R8 2.73619 0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 0.00000 -0.00000 0.00000 -0.00000 2.53423 R10 2.45304 -0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 0.00000 -0.00000 0.00000 -0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 0.00000 -0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 -0.00000 0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 -0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 0.00000 0.00000 -0.00000 0.00000 2.89049 R20 2.84322 -0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 0.00000 -0.00000 0.00000 -0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 0.00000 0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 0.00000 -0.00000 0.00000 -0.00000 2.63851 R26 2.06165 -0.00000 0.00000 -0.00000 0.00000 2.06165 R27 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 0.00000 -0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 -0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59437 0.00000 0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 -0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 0.00000 -0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.65071 0.00000 -0.00000 0.00000 -0.00000 2.65071 R41 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 -0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 -0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 -0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 -0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87370 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 -0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 -0.00000 0.00000 -0.00000 1.90820 A14 1.92498 -0.00000 0.00000 -0.00000 0.00000 1.92498 A15 1.94124 -0.00000 -0.00000 -0.00000 -0.00000 1.94124 A16 1.96922 0.00000 0.00000 -0.00000 0.00000 1.96922 A17 1.85544 0.00000 0.00000 -0.00000 0.00000 1.85544 A18 1.91998 -0.00000 -0.00000 0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 -0.00000 -0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89354 0.00000 0.00000 -0.00000 0.00000 1.89354 A23 1.87769 0.00000 0.00000 -0.00000 0.00000 1.87769 A24 1.89554 0.00000 -0.00000 0.00000 -0.00000 1.89554 A25 1.94567 0.00000 -0.00000 -0.00000 -0.00000 1.94567 A26 1.90619 -0.00000 -0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.02983 -0.00000 0.00000 -0.00000 0.00000 2.02983 A30 1.92430 -0.00000 -0.00000 -0.00000 -0.00000 1.92430 A31 1.93075 -0.00000 -0.00000 -0.00000 -0.00000 1.93075 A32 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A33 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A34 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A36 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A37 2.10951 -0.00000 -0.00000 0.00000 -0.00000 2.10951 A38 2.19086 -0.00000 -0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 0.00000 0.00000 -0.00000 0.00000 2.08241 A40 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 A41 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15804 A42 2.13391 0.00000 0.00000 -0.00000 0.00000 2.13391 A43 2.05589 -0.00000 -0.00000 -0.00000 -0.00000 2.05589 A44 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A45 2.00063 0.00000 0.00000 0.00000 0.00000 2.00063 A46 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A47 2.20582 -0.00000 -0.00000 -0.00000 -0.00000 2.20582 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A50 2.12376 0.00000 -0.00000 -0.00000 -0.00000 2.12376 A51 2.06677 0.00000 -0.00000 0.00000 -0.00000 2.06677 A52 2.12170 -0.00000 0.00000 -0.00000 0.00000 2.12170 A53 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 2.07317 A74 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A75 2.09106 0.00000 -0.00000 0.00000 -0.00000 2.09106 A76 2.09934 -0.00000 0.00000 -0.00000 0.00000 2.09934 A77 2.09278 0.00000 -0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 -0.00000 0.00000 -0.00000 2.09051 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09243 0.00000 -0.00000 0.00000 0.00000 2.09243 A81 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09614 -0.00000 -0.00000 -0.00000 -0.00000 2.09614 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 0.00662 -0.00000 0.00000 0.00000 0.00000 0.00662 D2 3.12364 -0.00000 -0.00000 0.00000 -0.00000 3.12364 D3 -0.00430 0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D4 3.13423 0.00000 -0.00000 0.00000 -0.00000 3.13423 D5 -2.80787 -0.00000 -0.00000 0.00000 0.00000 -2.80787 D6 -0.72787 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 -0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00142 -0.00000 0.00000 -0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.310658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702340 2.570466 2 9 0 -3.564996 -1.114176 1.737625 3 9 0 -6.999097 -1.095561 -1.435147 4 8 0 -0.862146 0.280414 -1.255497 5 7 0 -2.126949 2.034444 0.725083 6 7 0 1.548480 -1.023541 0.234882 7 7 0 -1.823593 2.734436 -0.388031 8 7 0 -3.505506 3.733553 0.729334 9 7 0 8.645257 0.941866 -1.674427 10 6 0 -1.552605 -0.212117 -0.136555 11 6 0 -0.885704 -1.564379 0.263638 12 6 0 -1.427511 0.802197 1.023173 13 6 0 -3.028601 -0.454409 -0.474304 14 6 0 -0.803191 -2.516043 -0.930996 15 6 0 0.477801 -1.384748 0.873806 16 6 0 -3.962325 -0.889772 0.466349 17 6 0 -3.505769 -0.248693 -1.770253 18 6 0 2.649115 -0.969160 1.059424 19 6 0 -5.297604 -1.112383 0.175623 20 6 0 -4.837413 -0.458847 -2.113369 21 6 0 -3.131514 2.640537 1.374643 22 6 0 2.401409 -1.305540 2.367207 23 6 0 -5.712468 -0.887612 -1.128196 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680141 3.741452 -0.342062 26 6 0 5.121809 -0.587486 1.254839 27 6 0 4.012598 -0.151066 -0.844333 28 6 0 6.331136 -0.200167 0.703344 29 6 0 5.217106 0.237900 -1.407376 30 6 0 6.385650 0.216266 -0.634573 31 6 0 7.631340 0.616209 -1.208082 32 1 0 -1.529124 -2.009811 1.028748 33 1 0 -0.369369 1.031721 1.173163 34 1 0 -1.842808 0.403436 1.948686 35 1 0 -0.146162 -2.103342 -1.697953 36 1 0 -1.793758 -2.677179 -1.363978 37 1 0 -0.405023 -3.482869 -0.612492 38 1 0 -1.058667 1.234930 -1.317599 39 1 0 -2.798057 0.078648 -2.523533 40 1 0 -5.985816 -1.448926 0.941727 41 1 0 -5.195624 -0.296149 -3.123574 42 1 0 -3.545606 2.261294 2.298613 43 1 0 3.084231 -1.338177 3.204184 44 1 0 -2.700299 4.504346 -1.108275 45 1 0 5.100809 -0.913983 2.289285 46 1 0 3.102731 -0.136498 -1.433707 47 1 0 7.236257 -0.220281 1.300825 48 1 0 5.259457 0.559827 -2.442498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743884 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063947 3.606526 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709493 3.119718 4.806282 7 N 5.921067 4.728923 6.523126 2.774725 1.349457 8 N 7.144556 4.951835 6.341175 4.780280 2.188015 9 N 9.346242 12.843663 15.778282 9.539587 11.090166 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661510 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915804 4.088317 6.376614 2.815839 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300896 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252693 9.966287 4.387396 5.651921 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649723 21 C 5.945894 3.797042 6.067252 4.199744 1.341055 22 C 1.710911 6.002581 10.142559 5.127379 5.861578 23 C 7.490145 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124446 5.184325 6.609313 25 C 7.062638 5.355856 6.576087 4.014755 2.087750 26 C 4.699993 8.716138 12.426203 6.546964 7.726555 27 C 4.971360 8.063128 11.067907 4.911045 6.703250 28 C 6.074220 9.991926 13.530336 7.470697 8.748323 29 C 6.288586 9.425734 12.288796 6.081297 7.855578 30 C 6.761532 10.315656 13.472686 7.274627 8.810152 31 C 8.186046 11.705954 14.731986 8.500253 10.048518 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267973 3.890441 7.435181 2.589533 2.072515 34 H 3.397280 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946723 6.931624 2.527982 5.188052 36 H 4.785276 3.898744 5.440784 3.102746 5.164744 37 H 3.825529 4.595562 7.061007 3.845090 5.932526 38 H 5.197543 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934185 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850910 3.421825 6.093935 4.874068 2.130738 43 H 2.446362 6.812723 11.102061 6.171101 6.684079 44 H 7.997370 6.357251 7.067211 4.608913 3.128953 45 H 4.430974 8.685654 12.661441 7.039097 7.961183 46 H 4.901272 7.447939 10.147253 3.990717 6.059944 47 H 6.773856 10.846977 14.522292 8.507032 9.648051 48 H 7.112382 9.906902 12.410771 6.241880 8.171112 6 7 8 9 10 6 N 0.000000 7 N 5.087365 0.000000 8 N 6.958247 2.252903 0.000000 9 N 7.607399 10.698829 12.696953 0.000000 10 C 3.226934 2.969654 4.486859 10.377529 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428672 1.545785 13 C 4.666533 3.410018 4.383516 11.818157 1.533410 14 C 3.019468 5.376203 7.008328 10.088755 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517286 4.294068 4.653277 12.918550 2.574774 17 C 5.492394 3.693143 4.701725 12.209588 2.546597 18 C 1.376308 5.984720 7.752667 6.861463 4.433727 19 C 6.846917 5.213873 5.196278 14.214288 3.864318 20 C 6.827357 4.717728 5.237476 13.562340 3.841697 21 C 6.052013 2.196928 1.323246 12.283104 3.593648 22 C 2.313833 6.462460 7.935158 7.769895 4.806103 23 C 7.389034 5.365671 5.447593 14.484116 4.329446 24 C 2.452421 6.704199 8.605408 5.392099 5.544179 25 C 6.396816 1.322826 1.352472 11.742125 4.116343 26 C 3.741541 7.872280 9.663234 4.830549 6.828226 27 C 2.828037 6.526520 8.607473 4.831675 5.610362 28 C 4.875571 8.735136 10.594072 3.509015 7.928363 29 C 4.212726 7.539443 9.636861 3.509857 6.902644 30 C 5.068657 8.590322 10.586148 2.591064 7.965389 31 C 6.463134 9.723946 11.726071 1.162565 9.283271 32 H 3.327852 4.960026 6.081281 10.933324 2.142473 33 H 2.963548 2.729713 4.163201 9.454116 2.159293 34 H 4.058845 3.300632 3.916767 11.109291 2.193480 35 H 2.788123 5.285240 7.158649 9.303917 2.827150 36 H 4.057269 5.498994 6.957695 11.052914 2.764282 37 H 3.253077 6.381034 7.968076 10.129834 3.498754 38 H 3.782605 1.922947 4.052169 9.714903 1.932041 39 H 5.264604 3.544454 4.943679 11.507196 2.708017 40 H 7.579327 6.049204 5.749360 15.054183 4.727129 41 H 7.569099 5.295114 5.825796 13.971495 4.711786 42 H 6.403034 3.226026 2.152159 12.889650 4.002482 43 H 3.357720 7.319626 8.675942 7.741089 5.824843 44 H 7.100262 2.102367 2.149252 11.905184 4.950400 45 H 4.105072 8.272021 9.904630 5.631900 7.116546 46 H 2.446780 5.796928 7.957691 5.651584 4.833268 47 H 5.842282 9.677989 11.460579 3.491130 8.905628 48 H 4.842186 7.688912 9.846707 3.492782 7.233081 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823825 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606645 6.109614 5.429632 22 C 3.911152 4.572703 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568916 7.040525 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699140 8.332876 6.603243 4.727327 27 C 5.217127 5.830187 7.057438 5.365860 4.119316 28 C 7.357798 7.829663 9.436958 7.676781 5.974430 29 C 6.579118 7.097671 8.327161 6.637403 5.504343 30 C 7.539898 8.008553 9.439471 7.696285 6.304057 31 C 8.914087 9.331445 10.738668 9.001615 7.714350 32 H 1.094437 2.813849 2.631895 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230453 3.120608 35 H 2.164542 4.181930 3.539033 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612971 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915534 6.385465 5.613510 43 H 4.945540 5.449204 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353313 6.867843 8.598601 6.913321 4.857715 46 H 4.563709 5.238368 6.214078 4.601215 3.711200 47 H 8.297506 8.728311 10.419847 8.653569 6.871321 48 H 7.042616 7.535593 8.578717 6.964289 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286967 6.822386 4.495998 4.968148 22 C 6.654564 7.289050 1.372883 8.007193 8.555291 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792712 1.469597 9.263347 9.160906 25 C 4.872963 4.317713 7.249483 5.538848 5.043200 26 C 9.123298 9.148828 2.509596 10.488297 10.514156 27 C 8.115600 7.575797 2.480454 9.415110 8.945831 28 C 10.319256 10.143260 3.778283 11.676396 11.521167 29 C 9.436336 8.743970 3.759877 10.718595 10.103328 30 C 10.464986 9.967253 4.270427 11.786439 11.340184 31 C 11.810366 11.184779 5.698907 13.117174 12.547713 32 H 2.737014 3.852671 4.305993 3.966691 4.819042 33 H 4.135343 4.487780 3.623218 5.466239 5.743389 34 H 2.891723 4.125678 4.780396 4.168582 5.119715 35 H 4.551928 3.838217 4.086938 5.570426 4.988464 36 H 3.353744 2.998931 5.341286 4.134718 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915736 3.400197 1.084112 42 H 3.668797 4.780930 7.095492 4.354111 5.341677 43 H 7.573028 8.328271 2.219346 8.915061 9.581338 44 H 5.759224 4.866043 7.954522 6.319972 5.496432 45 H 9.244678 9.539163 2.743429 10.612912 10.879282 46 H 7.354771 6.618015 2.667357 8.608596 7.975697 47 H 11.249568 11.172441 4.654134 12.615846 12.549388 48 H 9.777729 8.828070 4.627650 11.004653 10.153464 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037198 8.844631 0.000000 24 C 7.818876 2.537353 9.797082 0.000000 25 C 2.088739 7.657311 5.589388 7.946449 0.000000 26 C 8.862947 3.025482 11.097318 1.402697 9.064227 27 C 7.984688 3.773954 9.757048 1.402233 7.758655 28 C 9.902625 4.408293 12.201455 2.424119 9.891023 29 C 9.122048 4.955586 10.990919 2.424830 8.704957 30 C 10.024493 5.215434 12.158399 2.801036 9.731447 31 C 11.251995 6.620271 13.428516 4.229534 10.809429 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816509 6.126076 4.650513 3.870171 34 H 2.644789 4.594468 5.109626 6.045814 4.134127 35 H 6.391992 4.863345 5.725940 4.887792 6.513149 36 H 6.129253 5.779495 4.314444 6.389365 6.559635 37 H 6.991320 4.636316 5.930454 5.351454 7.578925 38 H 3.677036 5.657199 5.118488 5.617437 3.140621 39 H 4.676563 7.271159 3.372597 7.414521 4.264839 40 H 5.005812 8.508707 2.162030 9.979217 6.286146 41 H 5.754878 9.427749 2.144408 9.833105 5.510598 42 H 1.081211 6.934984 5.133607 8.207317 3.148502 43 H 7.603478 1.080668 9.816030 2.946978 8.462061 44 H 3.134424 8.477097 6.176308 8.510967 1.081432 45 H 9.013452 2.728763 11.340495 2.164408 9.441411 46 H 7.380012 4.038002 8.852415 2.146097 7.047822 47 H 10.755483 5.068601 13.191472 3.407417 10.804136 48 H 9.450308 5.897568 11.144757 3.408387 8.807485 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725516 4.966982 6.828985 6.204678 7.040110 34 H 7.068892 6.511084 8.290270 7.818756 8.626458 35 H 6.226420 4.672829 7.165451 5.859223 7.012554 36 H 7.684405 6.353350 8.742043 7.592878 8.706709 37 H 6.512759 5.538053 7.608113 6.788541 7.732873 38 H 6.938077 5.278513 7.794415 6.355113 7.544671 39 H 8.800233 7.018369 9.686725 8.094072 9.376971 40 H 11.145378 10.239275 12.382388 11.570183 12.582160 41 H 11.211814 9.487220 12.145810 10.566716 11.856795 42 H 9.183087 8.533701 10.303092 9.726952 10.555357 43 H 2.918083 4.319907 4.253430 5.319743 5.296387 44 H 9.627898 8.173464 10.343172 8.998740 10.058155 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357889 3.258345 0.000000 34 H 9.988490 2.601624 1.779663 0.000000 35 H 8.253814 3.058795 4.256965 4.739253 0.000000 36 H 9.985148 2.498109 4.714013 4.523974 1.776346 37 H 9.041033 2.475312 4.855034 4.871368 1.774353 38 H 8.712693 4.031751 2.592358 3.460473 3.481579 39 H 10.525763 4.311676 4.524648 4.584619 3.532026 40 H 13.939634 4.492691 6.144238 4.648626 6.441874 41 H 13.001250 5.798416 6.596812 6.120344 5.549361 42 H 11.829088 4.890920 3.587056 2.544328 6.824867 43 H 6.630529 5.144576 4.654977 5.374496 5.920461 44 H 11.039489 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837090 5.912219 7.075692 6.696516 46 H 4.596277 5.570195 4.496219 6.015852 3.807047 47 H 2.674027 8.950326 7.709043 9.123495 8.187715 48 H 2.674470 8.045957 6.706666 8.351595 6.071864 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154008 4.697136 2.411793 0.000000 40 H 4.939456 6.139852 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345640 4.643436 43 H 6.815850 5.598358 6.650640 8.331594 9.348622 44 H 7.243032 8.325244 3.664403 4.647507 7.102012 45 H 7.999390 6.733027 7.454299 9.302721 11.181025 46 H 5.516841 4.917004 4.383096 6.004441 9.485086 47 H 9.730298 8.526101 8.819271 10.742557 13.283890 48 H 7.835131 7.195738 6.452895 8.072276 11.914036 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472934 7.598092 0.000000 44 H 5.773459 4.165658 9.284028 0.000000 45 H 11.648917 9.211024 2.254677 10.087566 0.000000 46 H 8.470173 7.992497 4.791076 7.437640 4.296215 47 H 13.195935 11.108662 4.702317 11.263259 2.453246 48 H 10.512149 10.144075 6.341850 8.983156 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498272717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2317 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2316 1693. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000651 -0.000002938 -0.000002013 2 9 0.000000434 -0.000002127 -0.000000355 3 9 -0.000000288 0.000001389 0.000000438 4 8 -0.000000294 0.000001378 0.000000624 5 7 0.000000053 -0.000000942 0.000002990 6 7 0.000000102 -0.000000237 -0.000001441 7 7 -0.000000133 0.000000366 0.000003585 8 7 0.000000067 -0.000001034 0.000005192 9 7 -0.000000401 0.000002171 -0.000000793 10 6 -0.000000035 0.000000073 0.000000204 11 6 0.000000090 -0.000000348 -0.000001496 12 6 0.000000226 -0.000001266 0.000001333 13 6 -0.000000096 0.000000419 0.000000273 14 6 -0.000000130 0.000001015 -0.000002588 15 6 0.000000249 -0.000001008 -0.000001577 16 6 0.000000142 -0.000000677 -0.000000053 17 6 -0.000000372 0.000001884 0.000000639 18 6 0.000000257 -0.000001155 -0.000001605 19 6 0.000000091 -0.000000397 0.000000048 20 6 -0.000000459 0.000002237 0.000000666 21 6 0.000000215 -0.000001642 0.000003797 22 6 0.000000574 -0.000002650 -0.000001930 23 6 -0.000000249 0.000001073 0.000000387 24 6 0.000000141 -0.000000459 -0.000001438 25 6 -0.000000230 0.000000317 0.000004991 26 6 0.000000325 -0.000001291 -0.000001724 27 6 -0.000000195 0.000001074 -0.000001005 28 6 0.000000166 -0.000000611 -0.000001601 29 6 -0.000000290 0.000001751 -0.000000800 30 6 -0.000000118 0.000000914 -0.000001112 31 6 -0.000000346 0.000001587 -0.000000907 32 1 0.000000305 -0.000001248 -0.000001850 33 1 0.000000238 -0.000001369 0.000001364 34 1 0.000000431 -0.000002304 0.000000976 35 1 -0.000000314 0.000001911 -0.000002272 36 1 -0.000000217 0.000001477 -0.000002550 37 1 -0.000000024 0.000000660 -0.000003788 38 1 -0.000000337 0.000001453 0.000001745 39 1 -0.000000577 0.000002769 0.000000825 40 1 0.000000261 -0.000001295 -0.000000196 41 1 -0.000000701 0.000003378 0.000000937 42 1 0.000000463 -0.000002765 0.000003471 43 1 0.000000773 -0.000003584 -0.000002134 44 1 -0.000000390 0.000001153 0.000005856 45 1 0.000000546 -0.000002468 -0.000002104 46 1 -0.000000324 0.000001708 -0.000000761 47 1 0.000000295 -0.000001272 -0.000001792 48 1 -0.000000580 0.000002929 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005856 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000011 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -1.77D-11 DEPred=-2.31D-11 R= 7.68D-01 Trust test= 7.68D-01 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.74707025D-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: 0.85784 0.14216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 0.00000 -0.00000 0.00000 0.00000 1.84534 R7 2.55010 0.00000 -0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 -0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 -0.00000 0.00000 -0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 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-0.00000 2.04880 R32 2.59437 0.00000 -0.00000 0.00000 0.00000 2.59437 R33 2.77714 0.00000 -0.00000 0.00000 0.00000 2.77714 R34 2.62024 0.00000 -0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 R41 2.64984 0.00000 -0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R43 2.61619 -0.00000 0.00000 -0.00000 -0.00000 2.61619 R44 2.05026 -0.00000 -0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 -0.00000 0.00000 -0.00000 -0.00000 2.64777 R50 2.05008 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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 0.000003 0.000004 YES Predicted change in Energy=-5.335911D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702340 2.570466 2 9 0 -3.564997 -1.114177 1.737624 3 9 0 -6.999097 -1.095560 -1.435148 4 8 0 -0.862145 0.280415 -1.255496 5 7 0 -2.126950 2.034443 0.725084 6 7 0 1.548480 -1.023541 0.234881 7 7 0 -1.823594 2.734436 -0.388029 8 7 0 -3.505507 3.733553 0.729336 9 7 0 8.645257 0.941864 -1.674428 10 6 0 -1.552605 -0.212116 -0.136555 11 6 0 -0.885704 -1.564379 0.263638 12 6 0 -1.427511 0.802196 1.023174 13 6 0 -3.028601 -0.454409 -0.474305 14 6 0 -0.803190 -2.516043 -0.930996 15 6 0 0.477801 -1.384747 0.873806 16 6 0 -3.962325 -0.889773 0.466348 17 6 0 -3.505769 -0.248691 -1.770253 18 6 0 2.649115 -0.969160 1.059423 19 6 0 -5.297604 -1.112383 0.175622 20 6 0 -4.837413 -0.458846 -2.113370 21 6 0 -3.131515 2.640536 1.374645 22 6 0 2.401409 -1.305540 2.367207 23 6 0 -5.712468 -0.887612 -1.128197 24 6 0 3.944253 -0.567406 0.492920 25 6 0 -2.680141 3.741453 -0.342060 26 6 0 5.121808 -0.587481 1.254840 27 6 0 4.012599 -0.151072 -0.844335 28 6 0 6.331135 -0.200162 0.703345 29 6 0 5.217107 0.237894 -1.407378 30 6 0 6.385650 0.216265 -0.634574 31 6 0 7.631340 0.616207 -1.208083 32 1 0 -1.529124 -2.009812 1.028747 33 1 0 -0.369369 1.031721 1.173164 34 1 0 -1.842809 0.403435 1.948686 35 1 0 -0.146161 -2.103340 -1.697953 36 1 0 -1.793758 -2.677178 -1.363979 37 1 0 -0.405022 -3.482868 -0.612494 38 1 0 -1.058667 1.234931 -1.317598 39 1 0 -2.798057 0.078650 -2.523533 40 1 0 -5.985816 -1.448926 0.941726 41 1 0 -5.195623 -0.296147 -3.123574 42 1 0 -3.545607 2.261293 2.298614 43 1 0 3.084231 -1.338178 3.204184 44 1 0 -2.700299 4.504347 -1.108272 45 1 0 5.100807 -0.913974 2.289288 46 1 0 3.102733 -0.136507 -1.433710 47 1 0 7.236255 -0.220273 1.300827 48 1 0 5.259459 0.559817 -2.442502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743885 4.675455 0.000000 4 O 4.600766 4.267208 6.291880 0.000000 5 N 5.063946 3.606525 6.180724 2.932412 0.000000 6 N 2.560063 5.330487 8.709493 3.119718 4.806282 7 N 5.921066 4.728923 6.523125 2.774725 1.349457 8 N 7.144555 4.951835 6.341175 4.780280 2.188015 9 N 9.346242 12.843664 15.778282 9.539587 11.090168 10 C 3.853427 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834729 12 C 3.661509 2.958339 6.378667 2.405043 1.447931 13 C 5.010270 2.369735 4.135110 2.417387 2.906182 14 C 3.915805 4.088317 6.376613 2.815840 5.020146 15 C 1.747397 4.142898 7.830639 3.016977 4.300897 16 C 5.223970 1.350692 3.588875 3.734327 3.462165 17 C 6.250052 3.613555 3.610100 2.744754 3.652472 18 C 2.535535 6.252693 9.966287 4.387396 5.651921 19 C 6.530855 2.332763 2.343063 4.864286 4.500830 20 C 7.395902 4.108364 2.353352 4.133426 4.649722 21 C 5.945894 3.797042 6.067251 4.199744 1.341055 22 C 1.710911 6.002581 10.142559 5.127379 5.861577 23 C 7.490146 3.588300 1.338984 4.990603 4.982870 24 C 3.976184 7.631322 11.124446 5.184325 6.609314 25 C 7.062637 5.355856 6.576087 4.014755 2.087750 26 C 4.699993 8.716138 12.426203 6.546963 7.726553 27 C 4.971360 8.063129 11.067908 4.911046 6.703254 28 C 6.074220 9.991926 13.530336 7.470696 8.748322 29 C 6.288586 9.425735 12.288797 6.081298 7.855581 30 C 6.761532 10.315656 13.472686 7.274627 8.810153 31 C 8.186046 11.705954 14.731985 8.500253 10.048520 32 H 2.768401 2.334405 6.068545 3.302691 4.099464 33 H 3.267972 3.890441 7.435181 2.589533 2.072515 34 H 3.397279 2.305130 6.347018 3.353151 2.058671 35 H 4.379795 4.946723 6.931624 2.527982 5.188052 36 H 4.785276 3.898743 5.440784 3.102746 5.164744 37 H 3.825530 4.595562 7.061007 3.845090 5.932526 38 H 5.197542 4.597214 6.382297 0.976513 2.439876 39 H 6.458069 4.490934 4.495786 2.323011 3.850847 40 H 6.934185 2.570191 2.607899 5.836986 5.203042 41 H 8.351360 5.192241 2.596606 4.754069 5.446153 42 H 5.850909 3.421825 6.093934 4.874068 2.130738 43 H 2.446362 6.812723 11.102061 6.171100 6.684079 44 H 7.997369 6.357251 7.067211 4.608914 3.128953 45 H 4.430975 8.685653 12.661441 7.039095 7.961179 46 H 4.901272 7.447941 10.147254 3.990720 6.059951 47 H 6.773856 10.846976 14.522291 8.507031 9.648048 48 H 7.112382 9.906903 12.410771 6.241882 8.171118 6 7 8 9 10 6 N 0.000000 7 N 5.087366 0.000000 8 N 6.958248 2.252903 0.000000 9 N 7.607399 10.698830 12.696955 0.000000 10 C 3.226934 2.969654 4.486858 10.377529 0.000000 11 C 2.493709 4.447934 5.928602 10.043733 1.559976 12 C 3.579280 2.425268 3.605171 10.428673 1.545785 13 C 4.666533 3.410018 4.383516 11.818157 1.533410 14 C 3.019468 5.376203 7.008328 10.088754 2.549673 15 C 1.298094 4.884293 6.487265 8.866451 2.553124 16 C 5.517286 4.294068 4.653277 12.918550 2.574774 17 C 5.492394 3.693143 4.701725 12.209588 2.546597 18 C 1.376308 5.984720 7.752667 6.861463 4.433727 19 C 6.846917 5.213873 5.196278 14.214288 3.864318 20 C 6.827356 4.717728 5.237476 13.562339 3.841697 21 C 6.052014 2.196928 1.323246 12.283106 3.593648 22 C 2.313833 6.462459 7.935158 7.769895 4.806103 23 C 7.389034 5.365670 5.447593 14.484116 4.329446 24 C 2.452421 6.704200 8.605409 5.392099 5.544179 25 C 6.396817 1.322826 1.352472 11.742127 4.116343 26 C 3.741542 7.872278 9.663232 4.830548 6.828226 27 C 2.828037 6.526525 8.607478 4.831674 5.610364 28 C 4.875572 8.735134 10.594070 3.509015 7.928363 29 C 4.212726 7.539447 9.636865 3.509857 6.902645 30 C 5.068657 8.590324 10.586149 2.591064 7.965389 31 C 6.463134 9.723947 11.726073 1.162565 9.283272 32 H 3.327852 4.960026 6.081280 10.933324 2.142473 33 H 2.963549 2.729713 4.163201 9.454117 2.159293 34 H 4.058845 3.300632 3.916767 11.109292 2.193480 35 H 2.788123 5.285240 7.158649 9.303916 2.827150 36 H 4.057269 5.498995 6.957695 11.052913 2.764282 37 H 3.253077 6.381034 7.968076 10.129833 3.498754 38 H 3.782605 1.922947 4.052169 9.714904 1.932041 39 H 5.264604 3.544454 4.943679 11.507195 2.708017 40 H 7.579328 6.049204 5.749359 15.054184 4.727129 41 H 7.569099 5.295113 5.825795 13.971495 4.711786 42 H 6.403034 3.226026 2.152159 12.889651 4.002481 43 H 3.357720 7.319626 8.675942 7.741089 5.824843 44 H 7.100263 2.102367 2.149253 11.905186 4.950400 45 H 4.105072 8.272016 9.904625 5.631900 7.116545 46 H 2.446779 5.796935 7.957699 5.651584 4.833270 47 H 5.842282 9.677986 11.460576 3.491130 8.905627 48 H 4.842186 7.688919 9.846715 3.492782 7.233083 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526853 0.000000 14 C 1.529583 3.901188 3.067793 0.000000 15 C 1.504566 2.904350 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818043 4.486172 17 C 3.568261 3.636860 1.396242 3.626177 4.914316 18 C 3.671853 4.444986 5.903707 4.274697 2.218507 19 C 4.435866 4.400179 2.450247 4.836798 5.823826 20 C 4.742191 4.801621 2.440974 4.680280 6.167010 21 C 4.894825 2.531137 3.606645 6.109613 5.429632 22 C 3.911152 4.572702 6.187376 4.755304 2.436552 23 C 5.068813 5.083768 2.796136 5.176068 6.524920 24 C 4.937105 5.568917 7.040525 5.325687 3.581817 25 C 5.633713 3.474503 4.212383 6.559423 6.142382 26 C 6.166604 6.699138 8.332876 6.603244 4.727327 27 C 5.217127 5.830190 7.057439 5.365858 4.119316 28 C 7.357798 7.829662 9.436957 7.676781 5.974431 29 C 6.579118 7.097674 8.327162 6.637401 5.504343 30 C 7.539898 8.008554 9.439471 7.696285 6.304057 31 C 8.914087 9.331446 10.738668 9.001615 7.714350 32 H 1.094437 2.813849 2.631896 2.150312 2.107714 33 H 2.798852 1.093089 3.463272 4.147568 2.578106 34 H 2.761834 1.089980 2.830704 4.230452 3.120608 35 H 2.164542 4.181930 3.539032 1.090978 2.742198 36 H 2.170719 4.235408 2.693893 1.093006 3.440645 37 H 2.163160 4.699220 4.009217 1.093038 2.718561 38 H 3.219683 2.408841 2.728673 3.779488 3.745090 39 H 3.758318 3.870535 2.129939 3.639793 4.941122 40 H 5.146288 5.084519 3.426270 5.612970 6.464293 41 H 5.626457 5.709689 3.426319 5.387838 7.025087 42 H 5.084484 2.870895 3.915534 6.385465 5.613510 43 H 4.945540 5.449204 7.188814 5.796475 3.496614 44 H 6.481074 4.457462 5.009886 7.274360 6.979283 45 H 6.353314 6.867840 8.598600 6.913323 4.857716 46 H 4.563709 5.238373 6.214079 4.601212 3.711200 47 H 8.297506 8.728309 10.419846 8.653570 6.871321 48 H 7.042615 7.535598 8.578718 6.964286 6.135429 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638462 6.812396 0.000000 19 C 1.384575 2.782637 7.996997 0.000000 20 C 2.757974 1.391104 8.147094 2.424535 0.000000 21 C 3.738760 4.286967 6.822387 4.495998 4.968148 22 C 6.654564 7.289050 1.372883 8.007193 8.555290 23 C 2.367611 2.385367 8.643402 1.386571 1.385686 24 C 7.913191 7.792712 1.469597 9.263347 9.160906 25 C 4.872963 4.317713 7.249483 5.538847 5.043200 26 C 9.123298 9.148827 2.509597 10.488297 10.514155 27 C 8.115601 7.575798 2.480454 9.415111 8.945831 28 C 10.319256 10.143260 3.778283 11.676395 11.521166 29 C 9.436337 8.743970 3.759877 10.718596 10.103329 30 C 10.464986 9.967252 4.270428 11.786439 11.340184 31 C 11.810366 11.184779 5.698907 13.117174 12.547712 32 H 2.737014 3.852671 4.305993 3.966691 4.819043 33 H 4.135343 4.487780 3.623218 5.466240 5.743389 34 H 2.891723 4.125678 4.780396 4.168582 5.119715 35 H 4.551928 3.838217 4.086938 5.570426 4.988464 36 H 3.353744 2.998931 5.341285 4.134717 3.840107 37 H 4.532377 4.627627 4.294391 5.493421 5.571663 38 H 4.015975 2.897299 4.925028 5.070323 4.216759 39 H 3.351529 1.084177 6.603572 3.866747 2.148513 40 H 2.152477 3.866009 8.649050 1.083426 3.410674 41 H 3.841999 2.165488 8.915735 3.400197 1.084112 42 H 3.668796 4.780930 7.095492 4.354111 5.341677 43 H 7.573028 8.328271 2.219346 8.915062 9.581338 44 H 5.759224 4.866043 7.954522 6.319971 5.496431 45 H 9.244677 9.539162 2.743429 10.612912 10.879281 46 H 7.354772 6.618017 2.667357 8.608597 7.975698 47 H 11.249568 11.172440 4.654134 12.615846 12.549387 48 H 9.777731 8.828070 4.627650 11.004654 10.153464 21 22 23 24 25 21 C 0.000000 22 C 6.868038 0.000000 23 C 5.037197 8.844631 0.000000 24 C 7.818876 2.537353 9.797082 0.000000 25 C 2.088739 7.657311 5.589387 7.946449 0.000000 26 C 8.862945 3.025482 11.097318 1.402697 9.064225 27 C 7.984693 3.773955 9.757049 1.402233 7.758660 28 C 9.902624 4.408293 12.201455 2.424119 9.891022 29 C 9.122052 4.955587 10.990920 2.424830 8.704962 30 C 10.024494 5.215434 12.158399 2.801036 9.731449 31 C 11.251997 6.620271 13.428516 4.229534 10.809431 32 H 4.930825 4.211479 4.838606 5.685552 6.023371 33 H 3.202863 3.816508 6.126076 4.650513 3.870170 34 H 2.644789 4.594468 5.109626 6.045814 4.134127 35 H 6.391992 4.863345 5.725939 4.887792 6.513149 36 H 6.129253 5.779495 4.314444 6.389365 6.559636 37 H 6.991320 4.636316 5.930454 5.351453 7.578925 38 H 3.677036 5.657199 5.118488 5.617437 3.140621 39 H 4.676563 7.271159 3.372597 7.414521 4.264839 40 H 5.005812 8.508707 2.162030 9.979218 6.286146 41 H 5.754878 9.427748 2.144408 9.833105 5.510597 42 H 1.081211 6.934984 5.133607 8.207318 3.148501 43 H 7.603478 1.080668 9.816030 2.946978 8.462061 44 H 3.134424 8.477096 6.176307 8.510968 1.081432 45 H 9.013448 2.728763 11.340494 2.164408 9.441406 46 H 7.380018 4.038002 8.852416 2.146097 7.047830 47 H 10.755479 5.068601 13.191472 3.407417 10.804132 48 H 9.450315 5.897568 11.144758 3.408387 8.807492 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788069 0.000000 29 C 2.788858 1.385334 2.426541 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451642 2.451807 1.428499 32 H 6.805074 6.137919 8.072446 7.516550 8.388427 33 H 5.725514 4.966986 6.828984 6.204682 7.040111 34 H 7.068891 6.511087 8.290269 7.818758 8.626459 35 H 6.226421 4.672827 7.165451 5.859221 7.012554 36 H 7.684406 6.353348 8.742044 7.592876 8.706708 37 H 6.512761 5.538050 7.608114 6.788539 7.732872 38 H 6.938075 5.278515 7.794413 6.355115 7.544671 39 H 8.800232 7.018370 9.686724 8.094073 9.376971 40 H 11.145378 10.239275 12.382388 11.570184 12.582161 41 H 11.211814 9.487220 12.145809 10.566716 11.856795 42 H 9.183085 8.533705 10.303091 9.726956 10.555359 43 H 2.918083 4.319907 4.253430 5.319744 5.296388 44 H 9.627895 8.173469 10.343170 8.998745 10.058157 45 H 1.084952 3.403793 2.130364 3.873714 3.387805 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872785 1.084727 3.408995 2.158673 48 H 3.873703 2.148059 3.409165 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788436 0.000000 33 H 8.357890 3.258345 0.000000 34 H 9.988491 2.601624 1.779663 0.000000 35 H 8.253814 3.058795 4.256965 4.739253 0.000000 36 H 9.985147 2.498109 4.714013 4.523973 1.776346 37 H 9.041032 2.475312 4.855034 4.871368 1.774353 38 H 8.712694 4.031751 2.592358 3.460473 3.481579 39 H 10.525763 4.311676 4.524648 4.584619 3.532026 40 H 13.939634 4.492691 6.144238 4.648626 6.441873 41 H 13.001249 5.798417 6.596812 6.120344 5.549361 42 H 11.829090 4.890920 3.587056 2.544328 6.824867 43 H 6.630529 5.144576 4.654977 5.374496 5.920461 44 H 11.039491 6.955053 4.764170 5.186305 7.108648 45 H 4.580027 6.837091 5.912215 7.075689 6.696519 46 H 4.596277 5.570194 4.496225 6.015856 3.807043 47 H 2.674027 8.950327 7.709040 9.123493 8.187717 48 H 2.674470 8.045957 6.706671 8.351598 6.071861 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980843 4.814774 0.000000 39 H 3.154009 4.697137 2.411793 0.000000 40 H 4.939456 6.139851 6.048507 4.950083 0.000000 41 H 4.509786 6.277784 4.766567 2.499769 4.298833 42 H 6.393126 7.164719 4.507247 5.345639 4.643436 43 H 6.815850 5.598358 6.650639 8.331593 9.348622 44 H 7.243032 8.325244 3.664404 4.647507 7.102012 45 H 7.999392 6.733031 7.454296 9.302720 11.181025 46 H 5.516838 4.916999 4.383101 6.004442 9.485087 47 H 9.730299 8.526104 8.819269 10.742556 13.283889 48 H 7.835128 7.195734 6.452899 8.072277 11.914037 41 42 43 44 45 41 H 0.000000 42 H 6.217972 0.000000 43 H 10.472933 7.598091 0.000000 44 H 5.773459 4.165658 9.284027 0.000000 45 H 11.648917 9.211020 2.254676 10.087560 0.000000 46 H 8.470174 7.992503 4.791077 7.437649 4.296215 47 H 13.195934 11.108659 4.702317 11.263255 2.453246 48 H 10.512149 10.144081 6.341850 8.983164 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0625083 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1498133840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2979. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2135 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1448 723. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002942 -0.000001994 2 9 0.000000408 -0.000002111 -0.000000430 3 9 -0.000000372 0.000001378 0.000000411 4 8 -0.000000276 0.000001381 0.000000618 5 7 -0.000000041 -0.000000980 0.000003149 6 7 0.000000184 -0.000000217 -0.000001443 7 7 -0.000000061 0.000000283 0.000003563 8 7 0.000000132 -0.000001107 0.000005193 9 7 -0.000000355 0.000002193 -0.000000813 10 6 -0.000000135 0.000000052 0.000000212 11 6 0.000000045 -0.000000337 -0.000001518 12 6 0.000000221 -0.000001254 0.000001312 13 6 -0.000000207 0.000000385 0.000000295 14 6 -0.000000140 0.000001010 -0.000002592 15 6 0.000000207 -0.000001028 -0.000001556 16 6 0.000000231 -0.000000641 -0.000000118 17 6 -0.000000251 0.000001873 0.000000783 18 6 0.000000286 -0.000001156 -0.000001591 19 6 0.000000173 -0.000000395 0.000000120 20 6 -0.000000442 0.000002258 0.000000586 21 6 0.000000281 -0.000001619 0.000003707 22 6 0.000000583 -0.000002641 -0.000001971 23 6 -0.000000249 0.000001058 0.000000456 24 6 0.000000139 -0.000000461 -0.000001443 25 6 -0.000000377 0.000000468 0.000005027 26 6 0.000000270 -0.000001319 -0.000001748 27 6 -0.000000188 0.000001082 -0.000000955 28 6 0.000000173 -0.000000629 -0.000001611 29 6 -0.000000296 0.000001774 -0.000000784 30 6 -0.000000071 0.000000938 -0.000001152 31 6 -0.000000453 0.000001548 -0.000000857 32 1 0.000000324 -0.000001245 -0.000001854 33 1 0.000000253 -0.000001366 0.000001367 34 1 0.000000446 -0.000002292 0.000000956 35 1 -0.000000313 0.000001910 -0.000002271 36 1 -0.000000202 0.000001479 -0.000002544 37 1 -0.000000020 0.000000657 -0.000003787 38 1 -0.000000335 0.000001454 0.000001742 39 1 -0.000000591 0.000002767 0.000000805 40 1 0.000000248 -0.000001293 -0.000000205 41 1 -0.000000719 0.000003378 0.000000910 42 1 0.000000486 -0.000002749 0.000003432 43 1 0.000000760 -0.000003584 -0.000002145 44 1 -0.000000377 0.000001141 0.000005849 45 1 0.000000557 -0.000002488 -0.000002116 46 1 -0.000000318 0.000001730 -0.000000757 47 1 0.000000305 -0.000001294 -0.000001794 48 1 -0.000000583 0.000002950 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005849 RMS 0.000001600 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 0.000000038 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 Trust test= 0.00D+00 RLast= 9.23D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.32201366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01657687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 -0.00000 -0.00000 3.30210 R2 3.23315 -0.00000 0.00000 0.00000 0.00000 3.23315 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.53031 0.00000 0.00000 0.00000 0.00000 2.53031 R5 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R6 1.84534 0.00000 0.00000 0.00000 0.00000 1.84534 R7 2.55011 0.00000 0.00000 0.00000 0.00000 2.55011 R8 2.73619 0.00000 0.00000 0.00000 0.00000 2.73619 R9 2.53423 -0.00000 0.00000 -0.00000 -0.00000 2.53423 R10 2.45304 0.00000 0.00000 0.00000 0.00000 2.45304 R11 2.60085 -0.00000 0.00000 -0.00000 -0.00000 2.60085 R12 2.49978 0.00000 0.00000 0.00000 0.00000 2.49978 R13 2.50057 -0.00000 0.00000 -0.00000 -0.00000 2.50057 R14 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R15 2.19693 0.00000 0.00000 0.00000 0.00000 2.19693 R16 2.94793 -0.00000 0.00000 -0.00000 -0.00000 2.94793 R17 2.92111 -0.00000 0.00000 0.00000 0.00000 2.92111 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89049 -0.00000 0.00000 0.00000 0.00000 2.89049 R20 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 R21 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R22 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R23 2.05976 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R24 2.63629 -0.00000 0.00000 0.00000 0.00000 2.63629 R25 2.63851 -0.00000 0.00000 -0.00000 -0.00000 2.63851 R26 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R27 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R30 2.62881 0.00000 0.00000 0.00000 0.00000 2.62881 R31 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77714 R34 2.62024 0.00000 0.00000 0.00000 0.00000 2.62024 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.65071 -0.00000 0.00000 -0.00000 -0.00000 2.65071 R41 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R42 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R43 2.61619 0.00000 0.00000 0.00000 0.00000 2.61619 R44 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R45 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R47 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64777 -0.00000 0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69947 -0.00000 0.00000 -0.00000 -0.00000 2.69947 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56347 A2 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A3 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A4 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A5 2.27413 0.00000 0.00000 0.00000 0.00000 2.27413 A6 1.95597 -0.00000 0.00000 -0.00000 -0.00000 1.95597 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87371 -0.00000 0.00000 0.00000 0.00000 1.87371 A10 1.90490 -0.00000 0.00000 0.00000 0.00000 1.90490 A11 1.93183 0.00000 0.00000 -0.00000 -0.00000 1.93183 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A14 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A15 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A16 1.96922 0.00000 0.00000 0.00000 0.00000 1.96923 A17 1.85544 0.00000 0.00000 -0.00000 -0.00000 1.85544 A18 1.91998 -0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 0.00000 0.00000 -0.00000 -0.00000 1.90127 A20 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A21 1.94431 -0.00000 0.00000 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0.00000 0.00381 D104 -3.13139 0.00000 0.00000 0.00001 0.00001 -3.13138 D105 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D108 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14045 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D111 3.13330 0.00000 0.00000 -0.00001 -0.00001 3.13330 D112 -0.00523 -0.00000 0.00000 -0.00001 -0.00001 -0.00524 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D118 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D121 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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=-2.362900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702360 2.570470 2 9 0 -3.564992 -1.114149 1.737639 3 9 0 -6.999107 -1.095560 -1.435118 4 8 0 -0.862146 0.280383 -1.255515 5 7 0 -2.126930 2.034447 0.725048 6 7 0 1.548475 -1.023545 0.234888 7 7 0 -1.823576 2.734421 -0.388077 8 7 0 -3.505471 3.733570 0.729287 9 7 0 8.645237 0.941930 -1.674402 10 6 0 -1.552603 -0.212129 -0.136563 11 6 0 -0.885709 -1.564389 0.263647 12 6 0 -1.427498 0.802200 1.023151 13 6 0 -3.028603 -0.454418 -0.474302 14 6 0 -0.803199 -2.516068 -0.930976 15 6 0 0.477797 -1.384757 0.873813 16 6 0 -3.962324 -0.889761 0.466362 17 6 0 -3.505774 -0.248718 -1.770251 18 6 0 2.649111 -0.969170 1.059428 19 6 0 -5.297606 -1.112368 0.175645 20 6 0 -4.837422 -0.458869 -2.113359 21 6 0 -3.131483 2.640559 1.374609 22 6 0 2.401409 -1.305558 2.367210 23 6 0 -5.712474 -0.887614 -1.128176 24 6 0 3.944247 -0.567406 0.492926 25 6 0 -2.680114 3.741447 -0.342116 26 6 0 5.121819 -0.587584 1.254815 27 6 0 4.012571 -0.150956 -0.844294 28 6 0 6.331144 -0.200248 0.703325 29 6 0 5.217076 0.238028 -1.407332 30 6 0 6.385637 0.216298 -0.634557 31 6 0 7.631323 0.616258 -1.208061 32 1 0 -1.529130 -2.009809 1.028761 33 1 0 -0.369353 1.031719 1.173134 34 1 0 -1.842794 0.403453 1.948671 35 1 0 -0.146166 -2.103379 -1.697936 36 1 0 -1.793767 -2.677202 -1.363959 37 1 0 -0.405039 -3.482892 -0.612460 38 1 0 -1.058663 1.234899 -1.317628 39 1 0 -2.798063 0.078608 -2.523539 40 1 0 -5.985818 -1.448895 0.941757 41 1 0 -5.195635 -0.296184 -3.123565 42 1 0 -3.545571 2.261334 2.298587 43 1 0 3.084232 -1.338191 3.204186 44 1 0 -2.700271 4.504330 -1.108339 45 1 0 5.100835 -0.914177 2.289231 46 1 0 3.102691 -0.136315 -1.433646 47 1 0 7.236278 -0.220439 1.300782 48 1 0 5.259411 0.560041 -2.442428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743883 4.675455 0.000000 4 O 4.600780 4.267208 6.291880 0.000000 5 N 5.063968 3.606524 6.180726 2.932413 0.000000 6 N 2.560063 5.330480 8.709492 3.119715 4.806264 7 N 5.921089 4.728921 6.523126 2.774725 1.349458 8 N 7.144576 4.951837 6.341186 4.780282 2.188015 9 N 9.346240 12.843644 15.778280 9.539573 11.090110 10 C 3.853438 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661529 2.958338 6.378668 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906184 14 C 3.915795 4.088323 6.376619 2.815837 5.020146 15 C 1.747397 4.142894 7.830638 3.016982 4.300895 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250056 3.613554 3.610101 2.744753 3.652475 18 C 2.535534 6.252685 9.966285 4.387399 5.651911 19 C 6.530854 2.332762 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353353 4.133425 4.649726 21 C 5.945914 3.797045 6.067261 4.199746 1.341055 22 C 1.710911 6.002577 10.142558 5.127390 5.861585 23 C 7.490145 3.588300 1.338984 4.990603 4.982872 24 C 3.976184 7.631311 11.124445 5.184323 6.609289 25 C 7.062660 5.355856 6.576092 4.014756 2.087750 26 C 4.699992 8.716139 12.426207 6.546981 7.726582 27 C 4.971359 8.063100 11.067899 4.911011 6.703156 28 C 6.074219 9.991923 13.530340 7.470708 8.748334 29 C 6.288585 9.425706 12.288789 6.081265 7.855481 30 C 6.761530 10.315640 13.472684 7.274617 8.810107 31 C 8.186044 11.705936 14.731984 8.500240 10.048466 32 H 2.768399 2.334405 6.068541 3.302691 4.099466 33 H 3.267998 3.890440 7.435182 2.589534 2.072515 34 H 3.397296 2.305129 6.347018 3.353151 2.058671 35 H 4.379785 4.946729 6.931636 2.527981 5.188053 36 H 4.785268 3.898754 5.440791 3.102738 5.164744 37 H 3.825512 4.595565 7.061009 3.845089 5.932527 38 H 5.197561 4.597213 6.382297 0.976513 2.439877 39 H 6.458075 4.490934 4.495786 2.323010 3.850851 40 H 6.934182 2.570191 2.607898 5.836986 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446156 42 H 5.850926 3.421830 6.093947 4.874071 2.130738 43 H 2.446363 6.812719 11.102060 6.171112 6.684087 44 H 7.997393 6.357250 7.067216 4.608914 3.128953 45 H 4.430972 8.685666 12.661448 7.039129 7.961258 46 H 4.901270 7.447899 10.147239 3.990652 6.059793 47 H 6.773855 10.846981 14.522299 8.507054 9.648090 48 H 7.112380 9.906865 12.410760 6.241830 8.170974 6 7 8 9 10 6 N 0.000000 7 N 5.087349 0.000000 8 N 6.958228 2.252903 0.000000 9 N 7.607399 10.698771 12.696877 0.000000 10 C 3.226927 2.969654 4.486861 10.377512 0.000000 11 C 2.493709 4.447933 5.928604 10.043734 1.559975 12 C 3.579262 2.425268 3.605171 10.428629 1.545785 13 C 4.666529 3.410017 4.383523 11.818146 1.533410 14 C 3.019476 5.376202 7.008332 10.088775 2.549673 15 C 1.298095 4.884293 6.487263 8.866451 2.553124 16 C 5.517281 4.294067 4.653282 12.918536 2.574774 17 C 5.492393 3.693144 4.701734 12.209583 2.546597 18 C 1.376308 5.984714 7.752654 6.861462 4.433724 19 C 6.846913 5.213872 5.196286 14.214278 3.864318 20 C 6.827356 4.717729 5.237487 13.562338 3.841697 21 C 6.051994 2.196928 1.323246 12.283035 3.593651 22 C 2.313833 6.462471 7.935163 7.769892 4.806108 23 C 7.389033 5.365670 5.447603 14.484111 4.329446 24 C 2.452421 6.704178 8.605379 5.392098 5.544171 25 C 6.396799 1.322826 1.352472 11.742055 4.116344 26 C 3.741538 7.872314 9.663264 4.830548 6.828237 27 C 2.828041 6.526420 8.607360 4.831674 5.610329 28 C 4.875569 8.735153 10.594082 3.509015 7.928368 29 C 4.212729 7.539340 9.636741 3.509857 6.902612 30 C 5.068657 8.590278 10.586089 2.591064 7.965375 31 C 6.463134 9.723894 11.726002 1.162565 9.283256 32 H 3.327853 4.960026 6.081284 10.933326 2.142472 33 H 2.963525 2.729714 4.163199 9.454066 2.159293 34 H 4.058827 3.300632 3.916767 11.109249 2.193479 35 H 2.788128 5.285239 7.158654 9.303936 2.827151 36 H 4.057274 5.498991 6.957701 11.052932 2.764280 37 H 3.253092 6.381033 7.968079 10.129870 3.498754 38 H 3.782598 1.922947 4.052170 9.714875 1.932041 39 H 5.264604 3.544456 4.943688 11.507193 2.708017 40 H 7.579324 6.049202 5.749366 15.054172 4.727129 41 H 7.569100 5.295115 5.825808 13.971498 4.711786 42 H 6.403014 3.226026 2.152159 12.889580 4.002485 43 H 3.357720 7.319639 8.675948 7.741082 5.824849 44 H 7.100246 2.102367 2.149253 11.905111 4.950401 45 H 4.105064 8.272105 9.904719 5.631901 7.116571 46 H 2.446788 5.796761 7.957517 5.651583 4.833212 47 H 5.842279 9.678037 11.460627 3.491130 8.905643 48 H 4.842191 7.688758 9.846533 3.492781 7.233036 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067796 0.000000 15 C 1.504566 2.904347 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818049 4.486170 17 C 3.568260 3.636861 1.396242 3.626179 4.914317 18 C 3.671853 4.444976 5.903705 4.274699 2.218506 19 C 4.435866 4.400179 2.450246 4.836804 5.823823 20 C 4.742190 4.801622 2.440974 4.680283 6.167011 21 C 4.894827 2.531137 3.606652 6.109618 5.429629 22 C 3.911152 4.572708 6.187378 4.755300 2.436552 23 C 5.068813 5.083769 2.796136 5.176073 6.524920 24 C 4.937105 5.568895 7.040520 5.325695 3.581817 25 C 5.633714 3.474503 4.212386 6.559425 6.142382 26 C 6.166600 6.699158 8.332884 6.603225 4.727324 27 C 5.217132 5.830112 7.057415 5.365903 4.119319 28 C 7.357795 7.829668 9.436962 7.676771 5.974428 29 C 6.579122 7.097598 8.327139 6.637444 5.504345 30 C 7.539899 8.008517 9.439462 7.696301 6.304057 31 C 8.914088 9.331405 10.738657 9.001634 7.714350 32 H 1.094437 2.813851 2.631893 2.150313 2.107714 33 H 2.798851 1.093089 3.463273 4.147565 2.578103 34 H 2.761833 1.089980 2.830704 4.230452 3.120602 35 H 2.164542 4.181928 3.539039 1.090978 2.742197 36 H 2.170719 4.235408 2.693896 1.093006 3.440645 37 H 2.163160 4.699219 4.009218 1.093038 2.718562 38 H 3.219683 2.408842 2.728672 3.779486 3.745094 39 H 3.758316 3.870536 2.129938 3.639791 4.941124 40 H 5.146288 5.084519 3.426270 5.612978 6.464290 41 H 5.626456 5.709690 3.426319 5.387840 7.025088 42 H 5.084487 2.870896 3.915543 6.385471 5.613506 43 H 4.945540 5.449210 7.188816 5.796472 3.496614 44 H 6.481075 4.457462 5.009888 7.274361 6.979283 45 H 6.353304 6.867899 8.598619 6.913277 4.857708 46 H 4.563718 5.238251 6.214040 4.601291 3.711205 47 H 8.297501 8.728338 10.419859 8.653546 6.871318 48 H 7.042623 7.535492 8.578684 6.964351 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638457 6.812397 0.000000 19 C 1.384575 2.782637 7.996993 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738766 4.286975 6.822372 4.496005 4.968158 22 C 6.654563 7.289054 1.372883 8.007191 8.555293 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913184 7.792711 1.469597 9.263341 9.160906 25 C 4.872965 4.317719 7.249474 5.538850 5.043206 26 C 9.123302 9.148838 2.509596 10.488300 10.514164 27 C 8.115578 7.575782 2.480455 9.415094 8.945821 28 C 10.319257 10.143268 3.778282 11.676396 11.521174 29 C 9.436314 8.743955 3.759877 10.718578 10.103319 30 C 10.464974 9.967249 4.270427 11.786431 11.340183 31 C 11.810353 11.184774 5.698905 13.117164 12.547711 32 H 2.737012 3.852666 4.305993 3.966688 4.819038 33 H 4.135343 4.487781 3.623205 5.466239 5.743390 34 H 2.891722 4.125678 4.780383 4.168581 5.119715 35 H 4.551936 3.838225 4.086938 5.570435 4.988474 36 H 3.353752 2.998929 5.341287 4.134727 3.840108 37 H 4.532380 4.627626 4.294397 5.493424 5.571663 38 H 4.015975 2.897299 4.925029 5.070322 4.216759 39 H 3.351529 1.084177 6.603575 3.866747 2.148514 40 H 2.152477 3.866009 8.649045 1.083426 3.410674 41 H 3.842000 2.165488 8.915738 3.400197 1.084112 42 H 3.668805 4.780940 7.095475 4.354121 5.341690 43 H 7.573027 8.328275 2.219346 8.915059 9.581341 44 H 5.759226 4.866048 7.954515 6.319973 5.496437 45 H 9.244690 9.539180 2.743426 10.612921 10.879294 46 H 7.354737 6.617987 2.667358 8.608570 7.975678 47 H 11.249576 11.172455 4.654133 12.615852 12.549400 48 H 9.777699 8.828046 4.627650 11.004630 10.153448 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037207 8.844631 0.000000 24 C 7.818846 2.537352 9.797079 0.000000 25 C 2.088739 7.657321 5.589392 7.946424 0.000000 26 C 8.862971 3.025483 11.097323 1.402697 9.064262 27 C 7.984585 3.773951 9.757037 1.402233 7.758545 28 C 9.902632 4.408292 12.201459 2.424119 9.891040 29 C 9.121940 4.955583 10.990908 2.424829 8.704840 30 C 10.024438 5.215432 12.158395 2.801035 9.731394 31 C 11.251932 6.620268 13.428512 4.229533 10.809366 32 H 4.930829 4.211479 4.838602 5.685552 6.023372 33 H 3.202861 3.816517 6.126077 4.650487 3.870171 34 H 2.644789 4.594469 5.109626 6.045791 4.134127 35 H 6.391995 4.863339 5.725950 4.887797 6.513151 36 H 6.129259 5.779492 4.314450 6.389371 6.559636 37 H 6.991323 4.636310 5.930455 5.351470 7.578926 38 H 3.677037 5.657212 5.118488 5.617430 3.140622 39 H 4.676571 7.271166 3.372597 7.414522 4.264846 40 H 5.005819 8.508703 2.162030 9.979211 6.286148 41 H 5.754889 9.427752 2.144409 9.833108 5.510605 42 H 1.081210 6.934983 5.133619 8.207286 3.148501 43 H 7.603481 1.080668 9.816029 2.946976 8.462072 44 H 3.134424 8.477108 6.176311 8.510944 1.081432 45 H 9.013531 2.728765 11.340504 2.164407 9.441503 46 H 7.379854 4.037998 8.852395 2.146097 7.047645 47 H 10.755522 5.068601 13.191481 3.407417 10.804188 48 H 9.450155 5.897563 11.144741 3.408386 8.807310 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805069 6.137925 8.072443 7.516556 8.388428 33 H 5.725538 4.966890 6.828991 6.204590 7.040067 34 H 7.068906 6.511015 8.290271 7.818688 8.626422 35 H 6.226399 4.672874 7.165438 5.859266 7.012569 36 H 7.684388 6.353388 8.742033 7.592915 8.706723 37 H 6.512733 5.538125 7.608101 6.788611 7.732902 38 H 6.938103 5.278452 7.794430 6.355053 7.544649 39 H 8.800245 7.018355 9.686735 8.094059 9.376970 40 H 11.145379 10.239258 12.382387 11.570166 12.582151 41 H 11.211824 9.487214 12.145819 10.566711 11.856798 42 H 9.183107 8.533602 10.303094 9.726848 10.555302 43 H 2.918086 4.319900 4.253429 5.319736 5.296382 44 H 9.627937 8.173350 10.343192 8.998617 10.058101 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357842 3.258347 0.000000 34 H 9.988450 2.601626 1.779663 0.000000 35 H 8.253832 3.058795 4.256959 4.739251 0.000000 36 H 9.985164 2.498110 4.714010 4.523975 1.776346 37 H 9.041067 2.475311 4.855033 4.871367 1.774353 38 H 8.712668 4.031751 2.592360 3.460473 3.481579 39 H 10.525761 4.311672 4.524649 4.584619 3.532032 40 H 13.939623 4.492689 6.144238 4.648626 6.441884 41 H 13.001252 5.798412 6.596814 6.120344 5.549371 42 H 11.829024 4.890926 3.587054 2.544329 6.824872 43 H 6.630523 5.144576 4.654987 5.374498 5.920455 44 H 11.039424 6.955054 4.764171 5.186305 7.108650 45 H 4.580028 6.837078 5.912287 7.075740 6.696471 46 H 4.596277 5.570206 4.496075 6.015749 3.807133 47 H 2.674027 8.950320 7.709074 9.123516 8.187689 48 H 2.674469 8.045967 6.706546 8.351502 6.071930 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980836 4.814774 0.000000 39 H 3.154001 4.697134 2.411793 0.000000 40 H 4.939468 6.139855 6.048506 4.950082 0.000000 41 H 4.509785 6.277783 4.766567 2.499770 4.298834 42 H 6.393136 7.164724 4.507249 5.345649 4.643446 43 H 6.815848 5.598353 6.650653 8.331600 9.348617 44 H 7.243030 8.325245 3.664404 4.647513 7.102014 45 H 7.999349 6.732961 7.454353 9.302740 11.181032 46 H 5.516907 4.917123 4.382985 6.004412 9.485061 47 H 9.730275 8.526068 8.819305 10.742573 13.283894 48 H 7.835188 7.195839 6.452803 8.072252 11.914013 41 42 43 44 45 41 H 0.000000 42 H 6.217985 0.000000 43 H 10.472937 7.598090 0.000000 44 H 5.773467 4.165658 9.284040 0.000000 45 H 11.648930 9.211096 2.254688 10.087663 0.000000 46 H 8.470159 7.992350 4.791068 7.437457 4.296215 47 H 13.195949 11.108694 4.702319 11.263317 2.453248 48 H 10.512139 10.143931 6.341841 8.982970 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625086 0.0596648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1503795337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-17832.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1344 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2432 761. Error on total polarization charges = 0.00972 SCF Done: E(RPBE1PBE) = -1793.74924311 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002848 -0.000001859 2 9 0.000000484 -0.000002141 -0.000000246 3 9 -0.000000198 0.000001411 0.000000447 4 8 -0.000000313 0.000001489 0.000000670 5 7 0.000000365 -0.000000877 0.000002642 6 7 -0.000000132 -0.000000280 -0.000001326 7 7 -0.000000372 0.000000461 0.000003771 8 7 -0.000000006 -0.000000792 0.000005118 9 7 -0.000000454 0.000002145 -0.000000752 10 6 -0.000000009 0.000000151 0.000000176 11 6 0.000000195 -0.000000381 -0.000001490 12 6 0.000000183 -0.000001296 0.000001373 13 6 0.000000093 0.000000432 0.000000460 14 6 -0.000000132 0.000001105 -0.000002532 15 6 0.000000325 -0.000001014 -0.000001886 16 6 0.000000165 -0.000000672 -0.000000046 17 6 -0.000000580 0.000001897 0.000000379 18 6 0.000000456 -0.000001058 -0.000001556 19 6 -0.000000160 -0.000000409 -0.000000157 20 6 -0.000000400 0.000002236 0.000000722 21 6 0.000000105 -0.000001775 0.000003905 22 6 0.000000496 -0.000002752 -0.000002038 23 6 -0.000000221 0.000001055 0.000000444 24 6 0.000000018 -0.000000476 -0.000001480 25 6 0.000000016 0.000000083 0.000004856 26 6 0.000000270 -0.000001270 -0.000001747 27 6 -0.000000171 0.000001015 -0.000000893 28 6 0.000000198 -0.000000599 -0.000001578 29 6 -0.000000395 0.000001740 -0.000000879 30 6 -0.000000236 0.000000852 -0.000000966 31 6 -0.000000053 0.000001692 -0.000001079 32 1 0.000000237 -0.000001283 -0.000001832 33 1 0.000000219 -0.000001403 0.000001332 34 1 0.000000429 -0.000002319 0.000001035 35 1 -0.000000317 0.000001897 -0.000002279 36 1 -0.000000254 0.000001451 -0.000002574 37 1 -0.000000004 0.000000653 -0.000003799 38 1 -0.000000325 0.000001372 0.000001753 39 1 -0.000000592 0.000002775 0.000000818 40 1 0.000000302 -0.000001287 -0.000000176 41 1 -0.000000668 0.000003375 0.000000996 42 1 0.000000413 -0.000002837 0.000003607 43 1 0.000000772 -0.000003585 -0.000002104 44 1 -0.000000423 0.000001170 0.000005890 45 1 0.000000565 -0.000002475 -0.000002092 46 1 -0.000000334 0.000001708 -0.000000769 47 1 0.000000300 -0.000001270 -0.000001809 48 1 -0.000000551 0.000002933 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005890 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000048 Search for a local minimum. Step number 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= -2.27D-11 DEPred=-2.36D-11 R= 9.62D-01 Trust test= 9.62D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00102 0.00198 0.00320 0.00362 0.00528 Eigenvalues --- 0.00575 0.00988 0.01251 0.01508 0.01552 Eigenvalues --- 0.01823 0.01937 0.01978 0.02077 0.02084 Eigenvalues --- 0.02137 0.02151 0.02175 0.02177 0.02196 Eigenvalues --- 0.02203 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02263 0.02273 0.02277 0.02309 0.02487 Eigenvalues --- 0.02522 0.02619 0.02946 0.03896 0.04810 Eigenvalues --- 0.04937 0.05063 0.05535 0.05621 0.05695 Eigenvalues --- 0.05886 0.05973 0.06654 0.06763 0.07052 Eigenvalues --- 0.07505 0.08284 0.08619 0.09452 0.12352 Eigenvalues --- 0.14687 0.15122 0.15787 0.15960 0.15981 Eigenvalues --- 0.16003 0.16005 0.16012 0.16016 0.16019 Eigenvalues --- 0.16061 0.16099 0.16192 0.17155 0.17482 Eigenvalues --- 0.17928 0.18917 0.20564 0.22044 0.22295 Eigenvalues --- 0.22759 0.22958 0.23423 0.23939 0.24256 Eigenvalues --- 0.24379 0.24682 0.24908 0.25009 0.25048 Eigenvalues --- 0.25222 0.25825 0.25999 0.26799 0.27624 Eigenvalues --- 0.28356 0.28893 0.29626 0.30359 0.31192 Eigenvalues --- 0.32900 0.33087 0.34001 0.34458 0.34526 Eigenvalues --- 0.34565 0.34627 0.34830 0.35144 0.35401 Eigenvalues --- 0.35408 0.35475 0.35483 0.35519 0.35568 Eigenvalues --- 0.35590 0.35679 0.35750 0.36064 0.36181 Eigenvalues --- 0.36381 0.41314 0.42448 0.42554 0.42890 Eigenvalues --- 0.43008 0.44342 0.45187 0.45697 0.46526 Eigenvalues --- 0.46792 0.47361 0.47619 0.47725 0.48026 Eigenvalues --- 0.49049 0.49353 0.50049 0.50331 0.53147 Eigenvalues --- 0.53462 0.54476 0.56308 0.57578 0.62030 Eigenvalues --- 0.64268 0.66755 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.39951872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59246 0.40754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30210 0.00000 0.00000 0.00000 0.00000 3.30210 R2 3.23315 -0.00000 -0.00000 -0.00000 -0.00000 3.23315 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.53031 -0.00000 -0.00000 -0.00000 -0.00000 2.53031 R5 2.65327 -0.00000 -0.00000 -0.00000 -0.00000 2.65327 R6 1.84534 -0.00000 -0.00000 -0.00000 -0.00000 1.84534 R7 2.55011 -0.00000 -0.00000 -0.00000 -0.00000 2.55011 R8 2.73619 -0.00000 -0.00000 -0.00000 -0.00000 2.73619 R9 2.53423 0.00000 0.00000 0.00000 0.00000 2.53423 R10 2.45304 -0.00000 -0.00000 -0.00000 -0.00000 2.45304 R11 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 R12 2.49978 -0.00000 -0.00000 -0.00000 -0.00000 2.49978 R13 2.50057 0.00000 0.00000 0.00000 0.00000 2.50057 R14 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R15 2.19693 -0.00000 -0.00000 -0.00000 -0.00000 2.19693 R16 2.94793 -0.00000 0.00000 0.00000 0.00000 2.94793 R17 2.92111 -0.00000 -0.00000 -0.00000 -0.00000 2.92111 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84322 -0.00000 -0.00000 -0.00000 -0.00000 2.84322 R21 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R22 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R23 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R24 2.63629 0.00000 -0.00000 -0.00000 -0.00000 2.63629 R25 2.63851 0.00000 0.00000 0.00000 0.00000 2.63851 R26 2.06165 0.00000 -0.00000 -0.00000 -0.00000 2.06165 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R30 2.62881 -0.00000 -0.00000 -0.00000 -0.00000 2.62881 R31 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 R32 2.59437 -0.00000 0.00000 -0.00000 -0.00000 2.59437 R33 2.77714 -0.00000 0.00000 -0.00000 -0.00000 2.77713 R34 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65071 0.00000 0.00000 -0.00000 0.00000 2.65071 R41 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R42 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R43 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61619 R44 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R45 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R47 2.64994 -0.00000 -0.00000 -0.00000 -0.00000 2.64994 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64777 0.00000 -0.00000 0.00000 0.00000 2.64777 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69947 0.00000 0.00000 0.00000 0.00000 2.69947 A1 1.56347 -0.00000 -0.00000 -0.00000 -0.00000 1.56347 A2 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A3 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A4 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A5 2.27413 -0.00000 -0.00000 -0.00000 -0.00000 2.27413 A6 1.95597 0.00000 0.00000 0.00000 0.00000 1.95597 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87371 0.00000 -0.00000 -0.00000 -0.00000 1.87371 A10 1.90490 -0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93183 0.00000 0.00000 0.00000 0.00000 1.93183 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90820 -0.00000 0.00000 -0.00000 0.00000 1.90820 A14 1.92498 -0.00000 -0.00000 0.00000 -0.00000 1.92498 A15 1.94124 0.00000 -0.00000 0.00000 0.00000 1.94124 A16 1.96923 -0.00000 -0.00000 -0.00000 -0.00000 1.96922 A17 1.85544 -0.00000 0.00000 0.00000 0.00000 1.85544 A18 1.91998 0.00000 0.00000 -0.00000 -0.00000 1.91998 A19 1.90127 -0.00000 0.00000 0.00000 0.00000 1.90127 A20 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89354 0.00000 -0.00000 -0.00000 -0.00000 1.89354 A23 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A24 1.89554 0.00000 0.00000 -0.00000 -0.00000 1.89554 A25 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A26 1.90619 -0.00000 0.00000 0.00000 0.00000 1.90619 A27 2.14723 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.02983 -0.00000 -0.00000 -0.00000 -0.00000 2.02983 A30 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A31 1.93075 0.00000 0.00000 0.00000 0.00000 1.93075 A32 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A33 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89660 A35 1.89143 -0.00000 -0.00000 -0.00000 -0.00000 1.89143 A36 1.98252 -0.00000 -0.00000 -0.00000 -0.00000 1.98252 A37 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A38 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04273 0.00000 -0.00000 -0.00000 -0.00000 2.04273 A41 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A42 2.13391 -0.00000 -0.00000 -0.00000 -0.00000 2.13391 A43 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 A44 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A45 2.00063 -0.00000 -0.00000 -0.00000 -0.00000 2.00063 A46 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A47 2.20582 0.00000 0.00000 0.00000 0.00000 2.20582 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11072 -0.00000 -0.00000 -0.00000 -0.00000 2.11072 A50 2.12375 0.00000 0.00000 0.00000 0.00000 2.12376 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12170 -0.00000 -0.00000 -0.00000 -0.00000 2.12170 A53 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A54 1.92711 -0.00000 -0.00000 -0.00000 -0.00000 1.92711 A55 2.14396 0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A58 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A59 2.25386 0.00000 0.00000 -0.00000 0.00000 2.25386 A60 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A61 2.08504 -0.00000 -0.00000 -0.00000 -0.00000 2.08504 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A64 2.08489 -0.00000 -0.00000 0.00000 -0.00000 2.08489 A65 2.07298 -0.00000 -0.00000 -0.00000 -0.00000 2.07298 A66 2.00230 0.00000 0.00000 -0.00000 0.00000 2.00230 A67 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A68 2.15798 -0.00000 -0.00000 -0.00000 -0.00000 2.15798 A69 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A70 2.10128 0.00000 0.00000 -0.00000 0.00000 2.10128 A71 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A72 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A73 2.07317 -0.00000 -0.00000 -0.00000 -0.00000 2.07317 A74 2.10014 -0.00000 -0.00000 -0.00000 -0.00000 2.10014 A75 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A76 2.09934 0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09278 -0.00000 -0.00000 0.00000 0.00000 2.09278 A78 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A79 2.10025 0.00000 -0.00000 0.00000 0.00000 2.10025 A80 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A81 2.09255 -0.00000 -0.00000 -0.00000 -0.00000 2.09255 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00662 -0.00000 -0.00000 -0.00000 -0.00000 0.00662 D2 3.12364 0.00000 0.00000 -0.00000 0.00000 3.12364 D3 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D4 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D5 -2.80787 0.00000 0.00000 -0.00000 -0.00000 -2.80787 D6 -0.72787 -0.00000 0.00000 -0.00000 -0.00000 -0.72787 D7 1.39388 -0.00000 -0.00000 -0.00000 -0.00000 1.39388 D8 3.10425 -0.00000 -0.00000 -0.00000 -0.00000 3.10425 D9 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D10 -0.98690 0.00000 -0.00000 -0.00000 -0.00000 -0.98690 D11 1.09877 -0.00000 -0.00000 -0.00000 -0.00000 1.09876 D12 -3.12427 0.00000 -0.00000 -0.00000 -0.00000 -3.12427 D13 2.10794 -0.00000 -0.00000 -0.00000 -0.00001 2.10793 D14 -2.08958 -0.00000 -0.00000 -0.00000 -0.00001 -2.08959 D15 -0.02943 -0.00000 -0.00000 -0.00000 -0.00001 -0.02944 D16 -0.00569 -0.00000 -0.00000 -0.00000 -0.00000 -0.00569 D17 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D18 -3.10441 -0.00000 0.00000 0.00000 0.00000 -3.10441 D19 0.04456 0.00000 0.00000 0.00000 0.00000 0.04457 D20 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D21 -3.12261 -0.00000 -0.00000 0.00000 -0.00000 -3.12261 D22 0.00356 -0.00000 0.00000 -0.00000 0.00000 0.00356 D23 -3.13490 -0.00000 -0.00000 -0.00000 -0.00000 -3.13490 D24 0.00492 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.06381 D43 1.13490 0.00000 0.00000 0.00000 0.00000 1.13490 D44 -0.96607 0.00000 0.00000 0.00000 0.00000 -0.96607 D45 -0.95781 -0.00000 0.00000 0.00000 0.00000 -0.95780 D46 -3.04228 0.00000 0.00000 0.00000 0.00000 -3.04228 D47 1.13994 -0.00000 0.00000 0.00000 0.00000 1.13994 D48 -3.09302 0.00000 -0.00000 0.00000 -0.00000 -3.09302 D49 0.05329 0.00000 -0.00000 0.00000 -0.00000 0.05329 D50 1.12966 -0.00000 -0.00000 0.00000 -0.00000 1.12966 D51 -2.00721 -0.00000 -0.00000 0.00000 0.00000 -2.00721 D52 -0.98314 -0.00000 -0.00000 -0.00000 -0.00000 -0.98314 D53 2.16317 -0.00000 -0.00000 0.00000 -0.00000 2.16317 D54 1.12620 -0.00000 -0.00000 -0.00000 -0.00000 1.12620 D55 -0.97609 -0.00000 -0.00000 -0.00000 -0.00000 -0.97610 D56 -3.06537 -0.00000 -0.00000 -0.00000 -0.00000 -3.06537 D57 -1.06867 0.00000 -0.00000 -0.00000 -0.00000 -1.06867 D58 3.11223 0.00000 -0.00000 -0.00000 -0.00000 3.11222 D59 1.02295 0.00000 -0.00000 -0.00000 -0.00000 1.02295 D60 -3.11750 -0.00000 -0.00000 -0.00000 -0.00000 -3.11750 D61 1.06340 -0.00000 -0.00000 -0.00000 -0.00000 1.06339 D62 -1.02588 -0.00000 -0.00000 -0.00000 -0.00000 -1.02588 D63 1.92461 -0.00000 -0.00001 -0.00001 -0.00001 1.92460 D64 -1.24465 -0.00000 -0.00001 -0.00001 -0.00001 -1.24467 D65 -2.17970 -0.00000 -0.00001 -0.00001 -0.00002 -2.17971 D66 0.93422 -0.00000 -0.00001 -0.00001 -0.00001 0.93421 D67 -0.11352 -0.00000 -0.00001 -0.00001 -0.00002 -0.11354 D68 3.00040 -0.00000 -0.00001 -0.00001 -0.00001 3.00038 D69 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D70 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D71 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D72 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D73 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D74 0.00782 -0.00000 -0.00000 -0.00000 -0.00000 0.00782 D75 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D76 -3.12935 -0.00000 -0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13870 0.00000 -0.00000 -0.00000 -0.00000 -3.13870 D78 0.00295 0.00000 -0.00000 -0.00000 -0.00000 0.00295 D79 0.00213 -0.00000 -0.00000 -0.00000 -0.00000 0.00213 D80 -3.13940 -0.00000 -0.00000 0.00000 0.00000 -3.13940 D81 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D82 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D83 3.13250 0.00000 -0.00000 -0.00000 -0.00000 3.13250 D84 -0.00791 0.00000 -0.00000 -0.00000 -0.00000 -0.00791 D85 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00147 D86 -3.13671 0.00000 -0.00000 0.00000 -0.00000 -3.13672 D87 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D88 0.00147 0.00000 -0.00000 0.00000 -0.00000 0.00147 D89 -3.05748 -0.00000 -0.00004 0.00000 -0.00003 -3.05751 D90 0.08458 -0.00000 -0.00004 0.00000 -0.00003 0.08455 D91 0.08765 -0.00000 -0.00004 0.00000 -0.00003 0.08761 D92 -3.05347 -0.00000 -0.00004 0.00000 -0.00003 -3.05350 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00154 -0.00000 -0.00000 -0.00000 -0.00000 0.00154 D95 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D96 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D99 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D101 -3.13731 -0.00000 -0.00000 0.00000 -0.00000 -3.13731 D102 0.01069 -0.00000 -0.00000 0.00000 -0.00000 0.01068 D103 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00381 D104 -3.13138 0.00000 -0.00000 0.00000 -0.00000 -3.13138 D105 3.13810 0.00000 0.00000 -0.00000 0.00000 3.13811 D106 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D107 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D108 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D109 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D110 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D111 3.13330 -0.00000 0.00000 -0.00000 0.00000 3.13330 D112 -0.00524 0.00000 0.00000 -0.00000 0.00000 -0.00523 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D118 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D119 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D120 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D121 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D122 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D124 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.173731D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7474 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7109 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3507 -DE/DX = 0.0 ! ! R4 R(3,23) 1.339 -DE/DX = 0.0 ! ! R5 R(4,10) 1.404 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9765 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3495 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4479 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3411 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2981 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3763 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3228 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3232 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3525 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1626 -DE/DX = 0.0 ! ! R16 R(10,11) 1.56 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5046 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0944 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0931 -DE/DX = 0.0 ! ! R23 R(12,34) 1.09 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3951 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3962 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.093 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3846 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3729 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4696 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3866 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3857 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4027 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4022 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0814 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3844 -DE/DX = 0.0 ! ! R44 R(26,45) 1.085 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0842 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4023 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4011 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4285 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.58 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.134 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1773 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4807 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2982 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0687 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7477 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6307 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3554 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1429 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6859 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9832 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3317 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.2935 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2249 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.8283 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3089 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0068 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.935 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3292 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4006 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4917 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5839 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6066 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4786 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2165 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0274 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6714 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3007 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2541 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6236 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.023 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8492 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6673 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3708 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5899 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8662 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5272 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3135 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0398 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6467 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2639 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7936 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9408 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6277 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9881 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.384 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3825 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9353 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6822 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4173 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5645 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0182 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4153 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8396 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7435 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1322 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.731 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1365 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5475 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.464 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9884 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7716 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4552 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7732 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7233 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6332 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6429 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8593 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3947 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.745 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8866 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7841 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3292 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.809 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2836 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9072 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7774 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3354 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8872 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8942 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.006 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0998 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9815 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9846 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3791 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.9713 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2465 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5776 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.8791 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.7037 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.8636 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.8602 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0275 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5453 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.9545 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.0077 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.7755 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.7247 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.6869 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3262 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.9032 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.8696 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.5535 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3971 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.9122 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2039 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6167 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.282 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.9994 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4619 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9816 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4706 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8185 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.7382 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.4355 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1846 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.3729 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.1992 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.1807 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.3841 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4422 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.0624 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.9266 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.505 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.8815 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.5434 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 65.025 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.3515 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.8782 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.3098 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.3137 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.217 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.0535 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.7247 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.0048 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.33 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.9405 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5263 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9262 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6329 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2302 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.3173 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6106 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6195 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9279 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7788 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.2713 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.3141 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.8884 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.5262 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5053 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.9093 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0543 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9903 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6861 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2693 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9653 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4483 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2184 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2986 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.834 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1692 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1223 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8745 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0281 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.96 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4788 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.453 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0844 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.7206 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8895 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0844 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.1826 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.8446 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 5.0199 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -174.9529 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9974 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.088 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0007 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9153 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9533 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1329 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1138 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7548 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.6122 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2182 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.4149 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8002 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0917 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1734 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9347 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1142 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9389 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5248 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2999 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0254 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9093 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9156 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0191 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0377 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9706 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7877 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1453 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0817 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9854 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9832 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749606 -1.702360 2.570470 2 9 0 -3.564992 -1.114149 1.737639 3 9 0 -6.999107 -1.095560 -1.435118 4 8 0 -0.862146 0.280383 -1.255515 5 7 0 -2.126930 2.034447 0.725048 6 7 0 1.548475 -1.023545 0.234888 7 7 0 -1.823576 2.734421 -0.388077 8 7 0 -3.505471 3.733570 0.729287 9 7 0 8.645237 0.941930 -1.674402 10 6 0 -1.552603 -0.212129 -0.136563 11 6 0 -0.885709 -1.564389 0.263647 12 6 0 -1.427498 0.802200 1.023151 13 6 0 -3.028603 -0.454418 -0.474302 14 6 0 -0.803199 -2.516068 -0.930976 15 6 0 0.477797 -1.384757 0.873813 16 6 0 -3.962324 -0.889761 0.466362 17 6 0 -3.505774 -0.248718 -1.770251 18 6 0 2.649111 -0.969170 1.059428 19 6 0 -5.297606 -1.112368 0.175645 20 6 0 -4.837422 -0.458869 -2.113359 21 6 0 -3.131483 2.640559 1.374609 22 6 0 2.401409 -1.305558 2.367210 23 6 0 -5.712474 -0.887614 -1.128176 24 6 0 3.944247 -0.567406 0.492926 25 6 0 -2.680114 3.741447 -0.342116 26 6 0 5.121819 -0.587584 1.254815 27 6 0 4.012571 -0.150956 -0.844294 28 6 0 6.331144 -0.200248 0.703325 29 6 0 5.217076 0.238028 -1.407332 30 6 0 6.385637 0.216298 -0.634557 31 6 0 7.631323 0.616258 -1.208061 32 1 0 -1.529130 -2.009809 1.028761 33 1 0 -0.369353 1.031719 1.173134 34 1 0 -1.842794 0.403453 1.948671 35 1 0 -0.146166 -2.103379 -1.697936 36 1 0 -1.793767 -2.677202 -1.363959 37 1 0 -0.405039 -3.482892 -0.612460 38 1 0 -1.058663 1.234899 -1.317628 39 1 0 -2.798063 0.078608 -2.523539 40 1 0 -5.985818 -1.448895 0.941757 41 1 0 -5.195635 -0.296184 -3.123565 42 1 0 -3.545571 2.261334 2.298587 43 1 0 3.084232 -1.338191 3.204186 44 1 0 -2.700271 4.504330 -1.108339 45 1 0 5.100835 -0.914177 2.289231 46 1 0 3.102691 -0.136315 -1.433646 47 1 0 7.236278 -0.220439 1.300782 48 1 0 5.259411 0.560041 -2.442428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433436 0.000000 3 F 8.743883 4.675455 0.000000 4 O 4.600780 4.267208 6.291880 0.000000 5 N 5.063968 3.606524 6.180726 2.932413 0.000000 6 N 2.560063 5.330480 8.709492 3.119715 4.806264 7 N 5.921089 4.728921 6.523126 2.774725 1.349458 8 N 7.144576 4.951837 6.341186 4.780282 2.188015 9 N 9.346240 12.843644 15.778280 9.539573 11.090110 10 C 3.853438 2.894129 5.668430 1.404048 2.473727 11 C 2.831029 3.090943 6.362330 2.389893 3.834728 12 C 3.661529 2.958338 6.378668 2.405043 1.447931 13 C 5.010275 2.369735 4.135110 2.417387 2.906184 14 C 3.915795 4.088323 6.376619 2.815837 5.020146 15 C 1.747397 4.142894 7.830638 3.016982 4.300895 16 C 5.223972 1.350692 3.588875 3.734327 3.462165 17 C 6.250056 3.613554 3.610101 2.744753 3.652475 18 C 2.535534 6.252685 9.966285 4.387399 5.651911 19 C 6.530854 2.332762 2.343063 4.864286 4.500831 20 C 7.395905 4.108364 2.353353 4.133425 4.649726 21 C 5.945914 3.797045 6.067261 4.199746 1.341055 22 C 1.710911 6.002577 10.142558 5.127390 5.861585 23 C 7.490145 3.588300 1.338984 4.990603 4.982872 24 C 3.976184 7.631311 11.124445 5.184323 6.609289 25 C 7.062660 5.355856 6.576092 4.014756 2.087750 26 C 4.699992 8.716139 12.426207 6.546981 7.726582 27 C 4.971359 8.063100 11.067899 4.911011 6.703156 28 C 6.074219 9.991923 13.530340 7.470708 8.748334 29 C 6.288585 9.425706 12.288789 6.081265 7.855481 30 C 6.761530 10.315640 13.472684 7.274617 8.810107 31 C 8.186044 11.705936 14.731984 8.500240 10.048466 32 H 2.768399 2.334405 6.068541 3.302691 4.099466 33 H 3.267998 3.890440 7.435182 2.589534 2.072515 34 H 3.397296 2.305129 6.347018 3.353151 2.058671 35 H 4.379785 4.946729 6.931636 2.527981 5.188053 36 H 4.785268 3.898754 5.440791 3.102738 5.164744 37 H 3.825512 4.595565 7.061009 3.845089 5.932527 38 H 5.197561 4.597213 6.382297 0.976513 2.439877 39 H 6.458075 4.490934 4.495786 2.323010 3.850851 40 H 6.934182 2.570191 2.607898 5.836986 5.203043 41 H 8.351362 5.192241 2.596606 4.754068 5.446156 42 H 5.850926 3.421830 6.093947 4.874071 2.130738 43 H 2.446363 6.812719 11.102060 6.171112 6.684087 44 H 7.997393 6.357250 7.067216 4.608914 3.128953 45 H 4.430972 8.685666 12.661448 7.039129 7.961258 46 H 4.901270 7.447899 10.147239 3.990652 6.059793 47 H 6.773855 10.846981 14.522299 8.507054 9.648090 48 H 7.112380 9.906865 12.410760 6.241830 8.170974 6 7 8 9 10 6 N 0.000000 7 N 5.087349 0.000000 8 N 6.958228 2.252903 0.000000 9 N 7.607399 10.698771 12.696877 0.000000 10 C 3.226927 2.969654 4.486861 10.377512 0.000000 11 C 2.493709 4.447933 5.928604 10.043734 1.559975 12 C 3.579262 2.425268 3.605171 10.428629 1.545785 13 C 4.666529 3.410017 4.383523 11.818146 1.533410 14 C 3.019476 5.376202 7.008332 10.088775 2.549673 15 C 1.298095 4.884293 6.487263 8.866451 2.553124 16 C 5.517281 4.294067 4.653282 12.918536 2.574774 17 C 5.492393 3.693144 4.701734 12.209583 2.546597 18 C 1.376308 5.984714 7.752654 6.861462 4.433724 19 C 6.846913 5.213872 5.196286 14.214278 3.864318 20 C 6.827356 4.717729 5.237487 13.562338 3.841697 21 C 6.051994 2.196928 1.323246 12.283035 3.593651 22 C 2.313833 6.462471 7.935163 7.769892 4.806108 23 C 7.389033 5.365670 5.447603 14.484111 4.329446 24 C 2.452421 6.704178 8.605379 5.392098 5.544171 25 C 6.396799 1.322826 1.352472 11.742055 4.116344 26 C 3.741538 7.872314 9.663264 4.830548 6.828237 27 C 2.828041 6.526420 8.607360 4.831674 5.610329 28 C 4.875569 8.735153 10.594082 3.509015 7.928368 29 C 4.212729 7.539340 9.636741 3.509857 6.902612 30 C 5.068657 8.590278 10.586089 2.591064 7.965375 31 C 6.463134 9.723894 11.726002 1.162565 9.283256 32 H 3.327853 4.960026 6.081284 10.933326 2.142472 33 H 2.963525 2.729714 4.163199 9.454066 2.159293 34 H 4.058827 3.300632 3.916767 11.109249 2.193479 35 H 2.788128 5.285239 7.158654 9.303936 2.827151 36 H 4.057274 5.498991 6.957701 11.052932 2.764280 37 H 3.253092 6.381033 7.968079 10.129870 3.498754 38 H 3.782598 1.922947 4.052170 9.714875 1.932041 39 H 5.264604 3.544456 4.943688 11.507193 2.708017 40 H 7.579324 6.049202 5.749366 15.054172 4.727129 41 H 7.569100 5.295115 5.825808 13.971498 4.711786 42 H 6.403014 3.226026 2.152159 12.889580 4.002485 43 H 3.357720 7.319639 8.675948 7.741082 5.824849 44 H 7.100246 2.102367 2.149253 11.905111 4.950401 45 H 4.105064 8.272105 9.904719 5.631901 7.116571 46 H 2.446788 5.796761 7.957517 5.651583 4.833212 47 H 5.842279 9.678037 11.460627 3.491130 8.905643 48 H 4.842191 7.688758 9.846533 3.492781 7.233036 11 12 13 14 15 11 C 0.000000 12 C 2.543841 0.000000 13 C 2.523608 2.526854 0.000000 14 C 1.529583 3.901187 3.067796 0.000000 15 C 1.504566 2.904347 3.870115 2.485574 0.000000 16 C 3.156229 3.098079 1.395066 3.818049 4.486170 17 C 3.568260 3.636861 1.396242 3.626179 4.914317 18 C 3.671853 4.444976 5.903705 4.274699 2.218506 19 C 4.435866 4.400179 2.450246 4.836804 5.823823 20 C 4.742190 4.801622 2.440974 4.680283 6.167011 21 C 4.894827 2.531137 3.606652 6.109618 5.429629 22 C 3.911152 4.572708 6.187378 4.755300 2.436552 23 C 5.068813 5.083769 2.796136 5.176073 6.524920 24 C 4.937105 5.568895 7.040520 5.325695 3.581817 25 C 5.633714 3.474503 4.212386 6.559425 6.142382 26 C 6.166600 6.699158 8.332884 6.603225 4.727324 27 C 5.217132 5.830112 7.057415 5.365903 4.119319 28 C 7.357795 7.829668 9.436962 7.676771 5.974428 29 C 6.579122 7.097598 8.327139 6.637444 5.504345 30 C 7.539899 8.008517 9.439462 7.696301 6.304057 31 C 8.914088 9.331405 10.738657 9.001634 7.714350 32 H 1.094437 2.813851 2.631893 2.150313 2.107714 33 H 2.798851 1.093089 3.463273 4.147565 2.578103 34 H 2.761833 1.089980 2.830704 4.230452 3.120602 35 H 2.164542 4.181928 3.539039 1.090978 2.742197 36 H 2.170719 4.235408 2.693896 1.093006 3.440645 37 H 2.163160 4.699219 4.009218 1.093038 2.718562 38 H 3.219683 2.408842 2.728672 3.779486 3.745094 39 H 3.758316 3.870536 2.129938 3.639791 4.941124 40 H 5.146288 5.084519 3.426270 5.612978 6.464290 41 H 5.626456 5.709690 3.426319 5.387840 7.025088 42 H 5.084487 2.870896 3.915543 6.385471 5.613506 43 H 4.945540 5.449210 7.188816 5.796472 3.496614 44 H 6.481075 4.457462 5.009888 7.274361 6.979283 45 H 6.353304 6.867899 8.598619 6.913277 4.857708 46 H 4.563718 5.238251 6.214040 4.601291 3.711205 47 H 8.297501 8.728338 10.419859 8.653546 6.871318 48 H 7.042623 7.535492 8.578684 6.964351 6.135433 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.638457 6.812397 0.000000 19 C 1.384575 2.782637 7.996993 0.000000 20 C 2.757974 1.391104 8.147095 2.424535 0.000000 21 C 3.738766 4.286975 6.822372 4.496005 4.968158 22 C 6.654563 7.289054 1.372883 8.007191 8.555293 23 C 2.367611 2.385367 8.643401 1.386571 1.385686 24 C 7.913184 7.792711 1.469597 9.263341 9.160906 25 C 4.872965 4.317719 7.249474 5.538850 5.043206 26 C 9.123302 9.148838 2.509596 10.488300 10.514164 27 C 8.115578 7.575782 2.480455 9.415094 8.945821 28 C 10.319257 10.143268 3.778282 11.676396 11.521174 29 C 9.436314 8.743955 3.759877 10.718578 10.103319 30 C 10.464974 9.967249 4.270427 11.786431 11.340183 31 C 11.810353 11.184774 5.698905 13.117164 12.547711 32 H 2.737012 3.852666 4.305993 3.966688 4.819038 33 H 4.135343 4.487781 3.623205 5.466239 5.743390 34 H 2.891722 4.125678 4.780383 4.168581 5.119715 35 H 4.551936 3.838225 4.086938 5.570435 4.988474 36 H 3.353752 2.998929 5.341287 4.134727 3.840108 37 H 4.532380 4.627626 4.294397 5.493424 5.571663 38 H 4.015975 2.897299 4.925029 5.070322 4.216759 39 H 3.351529 1.084177 6.603575 3.866747 2.148514 40 H 2.152477 3.866009 8.649045 1.083426 3.410674 41 H 3.842000 2.165488 8.915738 3.400197 1.084112 42 H 3.668805 4.780940 7.095475 4.354121 5.341690 43 H 7.573027 8.328275 2.219346 8.915059 9.581341 44 H 5.759226 4.866048 7.954515 6.319973 5.496437 45 H 9.244690 9.539180 2.743426 10.612921 10.879294 46 H 7.354737 6.617987 2.667358 8.608570 7.975678 47 H 11.249576 11.172455 4.654133 12.615852 12.549400 48 H 9.777699 8.828046 4.627650 11.004630 10.153448 21 22 23 24 25 21 C 0.000000 22 C 6.868041 0.000000 23 C 5.037207 8.844631 0.000000 24 C 7.818846 2.537352 9.797079 0.000000 25 C 2.088739 7.657321 5.589392 7.946424 0.000000 26 C 8.862971 3.025483 11.097323 1.402697 9.064262 27 C 7.984585 3.773951 9.757037 1.402233 7.758545 28 C 9.902632 4.408292 12.201459 2.424119 9.891040 29 C 9.121940 4.955583 10.990908 2.424829 8.704840 30 C 10.024438 5.215432 12.158395 2.801035 9.731394 31 C 11.251932 6.620268 13.428512 4.229533 10.809366 32 H 4.930829 4.211479 4.838602 5.685552 6.023372 33 H 3.202861 3.816517 6.126077 4.650487 3.870171 34 H 2.644789 4.594469 5.109626 6.045791 4.134127 35 H 6.391995 4.863339 5.725950 4.887797 6.513151 36 H 6.129259 5.779492 4.314450 6.389371 6.559636 37 H 6.991323 4.636310 5.930455 5.351470 7.578926 38 H 3.677037 5.657212 5.118488 5.617430 3.140622 39 H 4.676571 7.271166 3.372597 7.414522 4.264846 40 H 5.005819 8.508703 2.162030 9.979211 6.286148 41 H 5.754889 9.427752 2.144409 9.833108 5.510605 42 H 1.081210 6.934983 5.133619 8.207286 3.148501 43 H 7.603481 1.080668 9.816029 2.946976 8.462072 44 H 3.134424 8.477108 6.176311 8.510944 1.081432 45 H 9.013531 2.728765 11.340504 2.164407 9.441503 46 H 7.379854 4.037998 8.852395 2.146097 7.047645 47 H 10.755522 5.068601 13.191481 3.407417 10.804188 48 H 9.450155 5.897563 11.144741 3.408386 8.807310 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384426 2.788070 0.000000 29 C 2.788858 1.385334 2.426542 0.000000 30 C 2.411055 2.410458 1.402287 1.401138 0.000000 31 C 3.716531 3.717030 2.451641 2.451807 1.428499 32 H 6.805069 6.137925 8.072443 7.516556 8.388428 33 H 5.725538 4.966890 6.828991 6.204590 7.040067 34 H 7.068906 6.511015 8.290271 7.818688 8.626422 35 H 6.226399 4.672874 7.165438 5.859266 7.012569 36 H 7.684388 6.353388 8.742033 7.592915 8.706723 37 H 6.512733 5.538125 7.608101 6.788611 7.732902 38 H 6.938103 5.278452 7.794430 6.355053 7.544649 39 H 8.800245 7.018355 9.686735 8.094059 9.376970 40 H 11.145379 10.239258 12.382387 11.570166 12.582151 41 H 11.211824 9.487214 12.145819 10.566711 11.856798 42 H 9.183107 8.533602 10.303094 9.726848 10.555302 43 H 2.918086 4.319900 4.253429 5.319736 5.296382 44 H 9.627937 8.173350 10.343192 8.998617 10.058101 45 H 1.084952 3.403793 2.130365 3.873715 3.387806 46 H 3.392395 1.084173 3.872162 2.147428 3.397148 47 H 2.146589 3.872786 1.084727 3.408996 2.158673 48 H 3.873703 2.148059 3.409166 1.084854 2.157531 31 32 33 34 35 31 C 0.000000 32 H 9.788438 0.000000 33 H 8.357842 3.258347 0.000000 34 H 9.988450 2.601626 1.779663 0.000000 35 H 8.253832 3.058795 4.256959 4.739251 0.000000 36 H 9.985164 2.498110 4.714010 4.523975 1.776346 37 H 9.041067 2.475311 4.855033 4.871367 1.774353 38 H 8.712668 4.031751 2.592360 3.460473 3.481579 39 H 10.525761 4.311672 4.524649 4.584619 3.532032 40 H 13.939623 4.492689 6.144238 4.648626 6.441884 41 H 13.001252 5.798412 6.596814 6.120344 5.549371 42 H 11.829024 4.890926 3.587054 2.544329 6.824872 43 H 6.630523 5.144576 4.654987 5.374498 5.920455 44 H 11.039424 6.955054 4.764171 5.186305 7.108650 45 H 4.580028 6.837078 5.912287 7.075740 6.696471 46 H 4.596277 5.570206 4.496075 6.015749 3.807133 47 H 2.674027 8.950320 7.709074 9.123516 8.187689 48 H 2.674469 8.045967 6.706546 8.351502 6.071930 36 37 38 39 40 36 H 0.000000 37 H 1.772696 0.000000 38 H 3.980836 4.814774 0.000000 39 H 3.154001 4.697134 2.411793 0.000000 40 H 4.939468 6.139855 6.048506 4.950082 0.000000 41 H 4.509785 6.277783 4.766567 2.499770 4.298834 42 H 6.393136 7.164724 4.507249 5.345649 4.643446 43 H 6.815848 5.598353 6.650653 8.331600 9.348617 44 H 7.243030 8.325245 3.664404 4.647513 7.102014 45 H 7.999349 6.732961 7.454353 9.302740 11.181032 46 H 5.516907 4.917123 4.382985 6.004412 9.485061 47 H 9.730275 8.526068 8.819305 10.742573 13.283894 48 H 7.835188 7.195839 6.452803 8.072252 11.914013 41 42 43 44 45 41 H 0.000000 42 H 6.217985 0.000000 43 H 10.472937 7.598090 0.000000 44 H 5.773467 4.165658 9.284040 0.000000 45 H 11.648930 9.211096 2.254688 10.087663 0.000000 46 H 8.470159 7.992350 4.791068 7.437457 4.296215 47 H 13.195949 11.108694 4.702319 11.263317 2.453248 48 H 10.512139 10.143931 6.341841 8.982970 4.958534 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.480725 4.304506 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625086 0.0596648 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08561 -24.81604 -24.80554 -19.22970 -14.50694 Alpha occ. eigenvalues -- -14.44244 -14.41162 -14.40760 -14.40422 -10.34019 Alpha occ. eigenvalues -- -10.33621 -10.32558 -10.31620 -10.31301 -10.29509 Alpha occ. eigenvalues -- -10.29359 -10.28925 -10.28850 -10.28764 -10.28052 Alpha occ. eigenvalues -- -10.27468 -10.26836 -10.26692 -10.26590 -10.26222 Alpha occ. eigenvalues -- -10.25941 -10.25852 -10.25692 -10.25480 -10.25148 Alpha occ. eigenvalues -- -10.22765 -8.05420 -5.99112 -5.98752 -5.98495 Alpha occ. eigenvalues -- -1.27311 -1.26615 -1.13194 -1.06932 -1.00964 Alpha occ. eigenvalues -- -0.94784 -0.94151 -0.90810 -0.90713 -0.88466 Alpha occ. eigenvalues -- -0.85394 -0.83655 -0.82581 -0.79839 -0.79172 Alpha occ. eigenvalues -- -0.79040 -0.77145 -0.75407 -0.69692 -0.68104 Alpha occ. eigenvalues -- -0.66308 -0.66181 -0.65990 -0.64824 -0.62911 Alpha occ. eigenvalues -- -0.62213 -0.60993 -0.58777 -0.58007 -0.56761 Alpha occ. eigenvalues -- -0.56227 -0.55730 -0.54025 -0.53672 -0.51766 Alpha occ. eigenvalues -- -0.51415 -0.50467 -0.49716 -0.49328 -0.48690 Alpha occ. eigenvalues -- -0.48338 -0.47550 -0.46712 -0.46431 -0.45844 Alpha occ. eigenvalues -- -0.45490 -0.45169 -0.44910 -0.44666 -0.44148 Alpha occ. eigenvalues -- -0.43062 -0.42003 -0.41834 -0.40759 -0.40496 Alpha occ. eigenvalues -- -0.39266 -0.39044 -0.38672 -0.38167 -0.37878 Alpha occ. eigenvalues -- -0.37636 -0.37508 -0.37287 -0.36809 -0.36093 Alpha occ. eigenvalues -- -0.34980 -0.34073 -0.31933 -0.31277 -0.30863 Alpha occ. eigenvalues -- -0.30509 -0.29728 -0.29064 -0.28649 -0.28431 Alpha occ. eigenvalues -- -0.27660 -0.26193 -0.24116 Alpha virt. eigenvalues -- -0.06334 -0.02853 -0.01373 -0.01164 -0.00312 Alpha virt. eigenvalues -- 0.00130 0.01696 0.03672 0.04024 0.04733 Alpha virt. eigenvalues -- 0.08610 0.09138 0.10433 0.11124 0.11266 Alpha virt. eigenvalues -- 0.12756 0.13218 0.13420 0.14275 0.15033 Alpha virt. eigenvalues -- 0.15240 0.15545 0.15944 0.16131 0.17174 Alpha virt. eigenvalues -- 0.17592 0.17944 0.18086 0.18770 0.18897 Alpha virt. eigenvalues -- 0.19366 0.20369 0.20612 0.21290 0.21776 Alpha virt. eigenvalues -- 0.22195 0.22572 0.23238 0.24098 0.24816 Alpha virt. eigenvalues -- 0.25514 0.25906 0.26544 0.27329 0.27979 Alpha virt. eigenvalues -- 0.29423 0.30538 0.30667 0.31332 0.32719 Alpha virt. eigenvalues -- 0.33573 0.33936 0.34918 0.35894 0.37263 Alpha virt. eigenvalues -- 0.38130 0.38776 0.39451 0.40735 0.41096 Alpha virt. eigenvalues -- 0.44017 0.44316 0.45420 0.45836 0.48815 Alpha virt. eigenvalues -- 0.49391 0.50632 0.50992 0.51560 0.52459 Alpha virt. eigenvalues -- 0.52621 0.53229 0.53352 0.54017 0.54708 Alpha virt. eigenvalues -- 0.54875 0.55146 0.55462 0.55671 0.56920 Alpha virt. eigenvalues -- 0.57640 0.58096 0.58178 0.59006 0.59117 Alpha virt. eigenvalues -- 0.59529 0.59801 0.60015 0.60485 0.60943 Alpha virt. eigenvalues -- 0.61502 0.61827 0.62633 0.62847 0.63587 Alpha virt. eigenvalues -- 0.64385 0.65503 0.65792 0.66372 0.66464 Alpha virt. eigenvalues -- 0.66546 0.66831 0.67211 0.67305 0.68469 Alpha virt. eigenvalues -- 0.69347 0.70739 0.71884 0.72086 0.73338 Alpha virt. eigenvalues -- 0.73585 0.74513 0.75268 0.75491 0.76558 Alpha virt. eigenvalues -- 0.77582 0.78175 0.78961 0.79197 0.79720 Alpha virt. eigenvalues -- 0.79911 0.80620 0.80752 0.81435 0.81644 Alpha virt. eigenvalues -- 0.82650 0.82928 0.83413 0.83737 0.84461 Alpha virt. eigenvalues -- 0.84731 0.85057 0.85414 0.86474 0.87018 Alpha virt. eigenvalues -- 0.87760 0.87921 0.88595 0.88823 0.89347 Alpha virt. eigenvalues -- 0.89771 0.90499 0.91022 0.91374 0.92263 Alpha virt. eigenvalues -- 0.93265 0.94167 0.94800 0.95822 0.96156 Alpha virt. eigenvalues -- 0.96337 0.96810 0.98310 0.98825 0.99547 Alpha virt. eigenvalues -- 1.00198 1.00593 1.01201 1.02551 1.03487 Alpha virt. eigenvalues -- 1.04584 1.05721 1.06134 1.08013 1.10029 Alpha virt. eigenvalues -- 1.11124 1.12609 1.13534 1.14324 1.14782 Alpha virt. eigenvalues -- 1.15793 1.16509 1.17391 1.17866 1.18585 Alpha virt. eigenvalues -- 1.19347 1.19913 1.21870 1.22664 1.22872 Alpha virt. eigenvalues -- 1.23597 1.23987 1.25980 1.26539 1.28557 Alpha virt. eigenvalues -- 1.28912 1.29346 1.30817 1.31397 1.31980 Alpha virt. eigenvalues -- 1.33357 1.33955 1.34793 1.35668 1.36591 Alpha virt. eigenvalues -- 1.37149 1.37684 1.37887 1.38302 1.38416 Alpha virt. eigenvalues -- 1.38915 1.39685 1.40045 1.40761 1.42123 Alpha virt. eigenvalues -- 1.43562 1.43777 1.44227 1.45201 1.46057 Alpha virt. eigenvalues -- 1.47369 1.48157 1.49201 1.50098 1.50619 Alpha virt. eigenvalues -- 1.52186 1.52572 1.52711 1.53992 1.55052 Alpha virt. eigenvalues -- 1.57645 1.59100 1.60764 1.63218 1.63924 Alpha virt. eigenvalues -- 1.65348 1.66522 1.68633 1.69508 1.71195 Alpha virt. eigenvalues -- 1.72627 1.74208 1.75647 1.75769 1.76241 Alpha virt. eigenvalues -- 1.77078 1.77619 1.77959 1.78837 1.80533 Alpha virt. eigenvalues -- 1.80930 1.81163 1.81736 1.82186 1.82449 Alpha virt. eigenvalues -- 1.82714 1.83799 1.85551 1.86342 1.86931 Alpha virt. eigenvalues -- 1.87875 1.89109 1.90105 1.90774 1.91798 Alpha virt. eigenvalues -- 1.92254 1.92730 1.93301 1.93819 1.94100 Alpha virt. eigenvalues -- 1.94199 1.94867 1.95952 1.96590 1.97298 Alpha virt. eigenvalues -- 1.97430 1.98544 1.98810 1.99014 2.00916 Alpha virt. eigenvalues -- 2.01369 2.01696 2.03635 2.04581 2.05989 Alpha virt. eigenvalues -- 2.06009 2.06933 2.07042 2.07343 2.09130 Alpha virt. eigenvalues -- 2.09197 2.10615 2.11481 2.12189 2.13112 Alpha virt. eigenvalues -- 2.13335 2.13740 2.15248 2.16079 2.17161 Alpha virt. eigenvalues -- 2.18415 2.19250 2.20911 2.22277 2.23073 Alpha virt. eigenvalues -- 2.23756 2.24939 2.25438 2.26701 2.26906 Alpha virt. eigenvalues -- 2.27647 2.28217 2.28751 2.29328 2.30397 Alpha virt. eigenvalues -- 2.30811 2.31813 2.31911 2.32960 2.34160 Alpha virt. eigenvalues -- 2.35617 2.36050 2.36857 2.37954 2.38929 Alpha virt. eigenvalues -- 2.39626 2.40784 2.40894 2.41776 2.42176 Alpha virt. eigenvalues -- 2.43009 2.44765 2.46189 2.46639 2.47787 Alpha virt. eigenvalues -- 2.48786 2.49878 2.50075 2.50924 2.51155 Alpha virt. eigenvalues -- 2.51800 2.53623 2.54695 2.55218 2.56681 Alpha virt. eigenvalues -- 2.57921 2.58110 2.58769 2.59360 2.59692 Alpha virt. eigenvalues -- 2.60050 2.60230 2.61211 2.62098 2.62281 Alpha virt. eigenvalues -- 2.62588 2.65042 2.65665 2.66765 2.67203 Alpha virt. eigenvalues -- 2.68565 2.69444 2.69891 2.70030 2.71136 Alpha virt. eigenvalues -- 2.72913 2.74044 2.76140 2.77000 2.77290 Alpha virt. eigenvalues -- 2.78358 2.79541 2.80553 2.81511 2.83496 Alpha virt. eigenvalues -- 2.84379 2.84637 2.85441 2.88033 2.89964 Alpha virt. eigenvalues -- 2.91051 2.92550 2.92718 2.95185 2.95532 Alpha virt. eigenvalues -- 2.97809 2.99361 3.02726 3.05631 3.06525 Alpha virt. eigenvalues -- 3.06956 3.08347 3.10226 3.11926 3.14303 Alpha virt. eigenvalues -- 3.15313 3.19619 3.20263 3.20954 3.21312 Alpha virt. eigenvalues -- 3.25477 3.27233 3.28185 3.32293 3.33419 Alpha virt. eigenvalues -- 3.37374 3.38001 3.40622 3.41972 3.47248 Alpha virt. eigenvalues -- 3.48509 3.49323 3.49712 3.51641 3.53742 Alpha virt. eigenvalues -- 3.56012 3.57887 3.58859 3.79988 3.81368 Alpha virt. eigenvalues -- 3.85654 3.98699 4.04687 4.07900 4.09477 Alpha virt. eigenvalues -- 4.10532 4.12111 4.16131 4.16799 4.17601 Alpha virt. eigenvalues -- 4.19515 4.20888 4.24577 4.30597 4.34117 Alpha virt. eigenvalues -- 4.38186 4.39097 4.43456 4.44703 4.45211 Alpha virt. eigenvalues -- 4.46003 4.50394 4.54783 4.61390 4.66048 Alpha virt. eigenvalues -- 4.66285 4.77989 4.88910 4.93104 5.33663 Alpha virt. eigenvalues -- 5.73568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.331554 -0.000069 -0.000000 0.000012 0.000018 -0.083675 2 F -0.000069 9.100762 -0.000001 0.000014 -0.000447 -0.000001 3 F -0.000000 -0.000001 9.084497 0.000000 -0.000000 -0.000000 4 O 0.000012 0.000014 0.000000 8.231284 -0.005567 0.003537 5 N 0.000018 -0.000447 -0.000000 -0.005567 6.770280 0.000007 6 N -0.083675 -0.000001 -0.000000 0.003537 0.000007 6.896647 7 N -0.000001 -0.000003 -0.000000 -0.019217 0.258834 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000018 -0.075661 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002011 0.001023 0.000000 0.225499 -0.036923 -0.003332 11 C -0.065247 -0.006659 -0.000000 -0.065071 0.003825 -0.063807 12 C 0.002556 -0.003752 -0.000000 -0.044603 0.226818 -0.003350 13 C -0.000208 -0.059488 0.000020 -0.056172 -0.009747 0.000023 14 C 0.003286 0.000093 -0.000000 -0.003207 -0.000084 -0.006295 15 C 0.296785 -0.000004 0.000000 -0.003362 0.000319 0.440928 16 C -0.000062 0.272909 0.003387 0.003088 -0.000192 -0.000001 17 C 0.000004 0.002981 0.003273 -0.007613 0.001062 0.000002 18 C -0.089825 0.000000 -0.000000 0.000320 -0.000004 0.433108 19 C -0.000001 -0.036998 -0.037333 -0.000052 -0.000044 0.000000 20 C -0.000000 -0.000018 -0.041251 0.000952 -0.000002 0.000000 21 C -0.000001 0.000045 0.000000 -0.000234 0.384196 -0.000000 22 C 0.319898 0.000000 0.000000 -0.000010 -0.000000 -0.112744 23 C -0.000000 0.002569 0.287134 -0.000016 0.000015 0.000000 24 C 0.003000 0.000000 -0.000000 0.000014 -0.000000 -0.067181 25 C 0.000000 -0.000000 0.000000 0.000295 -0.110254 -0.000000 26 C 0.000263 0.000000 0.000000 0.000000 0.000000 0.004805 27 C 0.000153 -0.000000 0.000000 -0.000063 0.000000 -0.008496 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000795 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000982 0.014278 0.000000 0.003183 -0.000012 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-0.000049 34 H -0.000007 0.000099 -0.000040 -0.000000 0.000000 0.001606 35 H -0.026917 -0.000146 0.000043 0.000000 -0.000000 -0.000000 36 H -0.026511 -0.000051 0.000011 -0.000001 -0.000003 -0.000000 37 H 0.553006 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343055 -0.000170 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000170 0.518116 0.000010 -0.004259 0.000000 40 H 0.000000 -0.000000 0.000010 0.505589 -0.000107 0.000003 41 H 0.000000 0.000001 -0.004259 -0.000107 0.518992 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.464966 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000034 -0.000002 -0.000000 -0.000000 -0.000096 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000004 -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 -0.028915 0.000000 -0.000029 0.000124 -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 0.000006 0.000000 0.000275 -0.000000 -0.000000 5 N 0.000000 0.004950 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003874 -0.000000 0.000015 0.017288 0.000001 -0.000003 7 N 0.000000 -0.047193 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039912 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000524 0.000512 10 C 0.000001 0.000002 -0.000000 0.000002 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000000 -0.000126 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000004 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000007 -0.000000 -0.000000 15 C 0.002472 -0.000000 0.000000 -0.000429 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 0.000000 0.000000 18 C -0.005140 0.000000 -0.010314 -0.010663 -0.000163 -0.000156 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005920 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363982 -0.000000 0.004416 0.000672 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005767 0.000000 -0.034078 -0.040458 0.002650 0.002868 25 C 0.000000 0.405271 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002374 -0.000000 0.374860 0.004436 -0.027380 0.000456 27 C -0.000185 0.000000 0.004479 0.376959 0.000523 -0.027582 28 C 0.000079 0.000000 -0.032067 0.000418 0.380559 0.003801 29 C 0.000002 -0.000000 0.000482 -0.033550 0.003722 0.381275 30 C 0.000000 -0.000000 0.003443 0.003609 -0.039220 -0.040214 31 C 0.000000 0.000000 -0.000197 -0.000179 -0.005100 -0.005270 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000015 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000179 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 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000004 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 -0.000096 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461312 -0.000000 0.002367 -0.000009 -0.000001 0.000000 44 H -0.000000 0.494463 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002367 -0.000000 0.531304 -0.000129 -0.004190 0.000015 46 H -0.000009 -0.000000 -0.000129 0.516270 0.000014 -0.004163 47 H -0.000001 0.000000 -0.004190 0.000014 0.514053 -0.000129 48 H 0.000000 0.000000 0.000015 -0.004163 -0.000129 0.515124 Mulliken charges: 1 1 S 0.312548 2 F -0.299732 3 F -0.297152 4 O -0.581264 5 N -0.290629 6 N -0.464931 7 N -0.327025 8 N -0.514135 9 N -0.529609 10 C 0.214011 11 C -0.152970 12 C -0.112762 13 C -0.017023 14 C -0.383361 15 C 0.031847 16 C 0.342231 17 C -0.151573 18 C 0.255337 19 C -0.242441 20 C -0.193033 21 C 0.278658 22 C -0.395198 23 C 0.362049 24 C 0.047327 25 C 0.209732 26 C -0.156694 27 C -0.146699 28 C -0.117362 29 C -0.110885 30 C 0.030474 31 C 0.277316 32 H 0.164695 33 H 0.198971 34 H 0.183987 35 H 0.163716 36 H 0.145782 37 H 0.146888 38 H 0.351453 39 H 0.163748 40 H 0.180296 41 H 0.167375 42 H 0.199110 43 H 0.203596 44 H 0.176736 45 H 0.159625 46 H 0.169372 47 H 0.174133 48 H 0.173466 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.312548 2 F -0.299732 3 F -0.297152 4 O -0.229810 5 N -0.290629 6 N -0.464931 7 N -0.327025 8 N -0.514135 9 N -0.529609 10 C 0.214011 11 C 0.011724 12 C 0.270196 13 C -0.017023 14 C 0.073027 15 C 0.031847 16 C 0.342231 17 C 0.012175 18 C 0.255337 19 C -0.062144 20 C -0.025658 21 C 0.477769 22 C -0.191602 23 C 0.362049 24 C 0.047327 25 C 0.386468 26 C 0.002930 27 C 0.022673 28 C 0.056771 29 C 0.062581 30 C 0.030474 31 C 0.277316 Electronic spatial extent (au): = 17396.6019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3148 Y= -3.2334 Z= 5.3582 Tot= 8.2105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.9967 YY= -190.2107 ZZ= -165.2977 XY= -4.5828 XZ= 25.6754 YZ= -6.2023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1617 YY= 11.6243 ZZ= 36.5373 XY= -4.5828 XZ= 25.6754 YZ= -6.2023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -616.2910 YYY= 10.5332 ZZZ= -36.1867 XYY= 11.4239 XXY= -138.3543 XXZ= 226.0337 XZZ= -28.0111 YZZ= 15.2718 YYZ= -36.6937 XYZ= 24.3062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25484.6753 YYYY= -2969.0408 ZZZZ= -1933.6643 XXXY= -648.1415 XXXZ= 1673.4054 YYYX= 375.2322 YYYZ= 28.9888 ZZZX= 46.8807 ZZZY= 137.0425 XXYY= -3881.6521 XXZZ= -3370.4979 YYZZ= -810.3417 XXYZ= 79.5500 YYXZ= 59.5312 ZZXY= -42.7173 N-N= 3.095150379534D+03 E-N=-1.038996801114D+04 KE= 1.781209520877D+03 THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 26 08:07:21 2023. Job cpu time: 1 days 16 hours 11 minutes 47.2 seconds. Elapsed time: 0 days 10 hours 3 minutes 43.6 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1